------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 06/22/2008 at 20:50:49 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod46.out | INPCRD: 128_1XCK_hepta_MGATP_prod45.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod46.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod46.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 10000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | Largest sphere to fit in unit cell has radius = 64.710 | New format PARM file being parsed. | Version = 1.000 Date = 05/19/08 Time = 13:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 307984 NTYPES = 20 NBONH = 280768 MBONA = 27419 NTHETH = 63805 MTHETA = 37079 NPHIH = 119161 MPHIA = 86989 NHPARM = 0 NPARM = 0 NNB = 641062 NRES = 87959 NBONA = 27419 NTHETA = 37079 NPHIA = 86989 NUMBND = 54 NUMANG = 108 NPTRA = 66 NATYP = 38 NPHB = 1 IFBOX = 2 NMXRS = 43 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 23 23 23 | Direct force subcell size = 6.8916 6.8916 6.8916 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 158.507 Box Y = 158.507 Box Z = 158.507 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 160 NFFT2 = 160 NFFT3 = 160 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 47300.000 ps Number of triangulated 3-point waters found: 84277 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 9703586 | Integers 11355482 | Nonbonded Pairs Initial Allocation: 1504500 | Running AMBER/MPI version on 160 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.9007E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 47301.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -702982.3155 EKtot = 193158.4283 EPtot = -896140.7438 BOND = 9984.8587 ANGLE = 26145.8059 DIHED = 37962.6108 1-4 NB = 12647.5495 1-4 EEL = 163052.3427 VDWAALS = 88543.3897 EELEC = -1234477.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 47302.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702982.6501 EKtot = 193894.6401 EPtot = -896877.2902 BOND = 9996.2878 ANGLE = 26213.5627 DIHED = 38067.2851 1-4 NB = 12634.3690 1-4 EEL = 162780.4085 VDWAALS = 88042.4710 EELEC = -1234611.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 47303.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702984.3353 EKtot = 193516.0814 EPtot = -896500.4167 BOND = 9862.6278 ANGLE = 26220.9228 DIHED = 38054.0829 1-4 NB = 12597.3418 1-4 EEL = 162961.3984 VDWAALS = 87673.6244 EELEC = -1233870.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 47304.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -702985.7614 EKtot = 194297.3565 EPtot = -897283.1180 BOND = 9982.0895 ANGLE = 26107.7074 DIHED = 37998.2742 1-4 NB = 12558.2998 1-4 EEL = 162868.3563 VDWAALS = 87383.7419 EELEC = -1234181.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 47305.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702982.0389 EKtot = 193947.2230 EPtot = -896929.2619 BOND = 9975.3920 ANGLE = 26141.1280 DIHED = 37872.4417 1-4 NB = 12627.2362 1-4 EEL = 162750.8675 VDWAALS = 88481.3609 EELEC = -1234777.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 47306.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702985.9726 EKtot = 193341.4968 EPtot = -896327.4694 BOND = 9898.3106 ANGLE = 26165.5720 DIHED = 38039.2521 1-4 NB = 12606.9401 1-4 EEL = 163047.1318 VDWAALS = 89047.6244 EELEC = -1235132.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 47307.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702986.4600 EKtot = 194054.1017 EPtot = -897040.5617 BOND = 10025.8164 ANGLE = 26299.3149 DIHED = 38018.7850 1-4 NB = 12592.6559 1-4 EEL = 162934.7927 VDWAALS = 87318.9202 EELEC = -1234230.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 47308.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -702984.6695 EKtot = 193033.1542 EPtot = -896017.8237 BOND = 9973.1863 ANGLE = 26256.1737 DIHED = 38010.2742 1-4 NB = 12621.8392 1-4 EEL = 163070.6667 VDWAALS = 87324.9241 EELEC = -1233274.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 47309.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702984.3408 EKtot = 193670.7730 EPtot = -896655.1138 BOND = 9865.3656 ANGLE = 26314.6905 DIHED = 37946.3708 1-4 NB = 12577.9999 1-4 EEL = 162828.5029 VDWAALS = 88484.5973 EELEC = -1234672.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 47310.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702982.6348 EKtot = 193893.8031 EPtot = -896876.4380 BOND = 9951.3464 ANGLE = 26523.2177 DIHED = 37894.2773 1-4 NB = 12674.7300 1-4 EEL = 162969.3035 VDWAALS = 88722.3334 EELEC = -1235611.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 47311.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702983.5262 EKtot = 193704.1352 EPtot = -896687.6614 BOND = 9973.9306 ANGLE = 26332.8017 DIHED = 38030.5117 1-4 NB = 12606.0141 1-4 EEL = 162822.3368 VDWAALS = 87324.7892 EELEC = -1233778.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 47312.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702988.0767 EKtot = 193866.2886 EPtot = -896854.3652 BOND = 9823.4963 ANGLE = 26452.3782 DIHED = 38017.5774 1-4 NB = 12570.7814 1-4 EEL = 162874.6769 VDWAALS = 87912.0712 EELEC = -1234505.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 47313.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702982.4648 EKtot = 193804.9121 EPtot = -896787.3769 BOND = 9865.0966 ANGLE = 26308.7700 DIHED = 37882.7864 1-4 NB = 12666.9025 1-4 EEL = 162954.0490 VDWAALS = 88060.1290 EELEC = -1234525.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 47314.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702985.2964 EKtot = 193514.7442 EPtot = -896500.0406 BOND = 9947.5063 ANGLE = 26244.8328 DIHED = 37986.9059 1-4 NB = 12682.4629 1-4 EEL = 162986.9618 VDWAALS = 87090.6024 EELEC = -1233439.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 47315.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702986.4296 EKtot = 193323.1340 EPtot = -896309.5636 BOND = 10002.6036 ANGLE = 26377.5646 DIHED = 38051.1221 1-4 NB = 12618.4958 1-4 EEL = 162948.7182 VDWAALS = 87791.1447 EELEC = -1234099.2125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 47316.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702986.9731 EKtot = 193973.6020 EPtot = -896960.5751 BOND = 9861.8849 ANGLE = 26226.8058 DIHED = 37971.1466 1-4 NB = 12567.3595 1-4 EEL = 163043.4023 VDWAALS = 88062.0827 EELEC = -1234693.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 47317.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702985.8758 EKtot = 193798.8130 EPtot = -896784.6888 BOND = 10047.6562 ANGLE = 26389.5596 DIHED = 37969.2634 1-4 NB = 12634.0010 1-4 EEL = 162872.4391 VDWAALS = 88353.9973 EELEC = -1235051.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 47318.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702986.6997 EKtot = 193420.7124 EPtot = -896407.4121 BOND = 9948.7636 ANGLE = 26345.2187 DIHED = 37905.6218 1-4 NB = 12644.8748 1-4 EEL = 162877.6013 VDWAALS = 88495.5637 EELEC = -1234625.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 47319.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702982.7664 EKtot = 193909.0155 EPtot = -896891.7818 BOND = 9929.4581 ANGLE = 26339.1497 DIHED = 37939.8631 1-4 NB = 12593.9715 1-4 EEL = 163020.5700 VDWAALS = 88460.1970 EELEC = -1235174.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 47320.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702986.6418 EKtot = 194179.9288 EPtot = -897166.5706 BOND = 10061.8835 ANGLE = 26381.9750 DIHED = 38070.9378 1-4 NB = 12508.0058 1-4 EEL = 162694.1439 VDWAALS = 88556.7661 EELEC = -1235440.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 47321.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702983.6644 EKtot = 193236.9648 EPtot = -896220.6292 BOND = 9954.8055 ANGLE = 26210.0441 DIHED = 37927.2838 1-4 NB = 12697.4657 1-4 EEL = 163061.1873 VDWAALS = 88286.4518 EELEC = -1234357.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 47322.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702984.8896 EKtot = 193617.5715 EPtot = -896602.4611 BOND = 9955.5566 ANGLE = 26102.5983 DIHED = 38021.0329 1-4 NB = 12650.0772 1-4 EEL = 163035.5233 VDWAALS = 87479.9827 EELEC = -1233847.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 47323.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702981.3976 EKtot = 193552.5737 EPtot = -896533.9713 BOND = 9899.2244 ANGLE = 26436.6321 DIHED = 38015.7397 1-4 NB = 12554.0421 1-4 EEL = 162880.2686 VDWAALS = 87905.4289 EELEC = -1234225.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 47324.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702983.7472 EKtot = 193786.5844 EPtot = -896770.3316 BOND = 9949.6900 ANGLE = 26443.1969 DIHED = 38017.4164 1-4 NB = 12572.6137 1-4 EEL = 162871.1530 VDWAALS = 88219.2274 EELEC = -1234843.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 47325.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702985.2270 EKtot = 193446.5008 EPtot = -896431.7278 BOND = 9832.2959 ANGLE = 26228.2746 DIHED = 37990.8170 1-4 NB = 12713.7231 1-4 EEL = 163043.4226 VDWAALS = 87962.1753 EELEC = -1234202.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 47326.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702985.6064 EKtot = 194151.3536 EPtot = -897136.9601 BOND = 9885.5813 ANGLE = 26326.8397 DIHED = 37915.1148 1-4 NB = 12671.2148 1-4 EEL = 163099.9621 VDWAALS = 88026.8610 EELEC = -1235062.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 47327.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702984.5860 EKtot = 193881.3086 EPtot = -896865.8945 BOND = 10014.0846 ANGLE = 26299.9957 DIHED = 37910.3308 1-4 NB = 12628.7237 1-4 EEL = 163081.3825 VDWAALS = 88048.3347 EELEC = -1234848.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 47328.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702990.4154 EKtot = 194056.8484 EPtot = -897047.2637 BOND = 9991.1554 ANGLE = 26510.2822 DIHED = 37956.7186 1-4 NB = 12580.6623 1-4 EEL = 162982.2800 VDWAALS = 88333.3192 EELEC = -1235401.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 47329.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702987.5845 EKtot = 193384.9681 EPtot = -896372.5526 BOND = 9894.5954 ANGLE = 26356.6677 DIHED = 38024.6876 1-4 NB = 12565.2710 1-4 EEL = 162974.7586 VDWAALS = 87871.2898 EELEC = -1234059.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 47330.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702986.6564 EKtot = 193549.7894 EPtot = -896536.4457 BOND = 10106.0237 ANGLE = 26477.6136 DIHED = 37992.0201 1-4 NB = 12613.1707 1-4 EEL = 163143.6636 VDWAALS = 87794.5329 EELEC = -1234663.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 47331.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702986.8750 EKtot = 194087.2079 EPtot = -897074.0829 BOND = 9878.9759 ANGLE = 26346.3571 DIHED = 37935.9154 1-4 NB = 12663.4044 1-4 EEL = 163006.0745 VDWAALS = 88715.6498 EELEC = -1235620.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 47332.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702982.4015 EKtot = 193545.5840 EPtot = -896527.9855 BOND = 10131.9563 ANGLE = 26130.9396 DIHED = 38030.9069 1-4 NB = 12650.1761 1-4 EEL = 162903.6122 VDWAALS = 87915.6644 EELEC = -1234291.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 47333.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702983.6186 EKtot = 193683.4989 EPtot = -896667.1175 BOND = 9996.0757 ANGLE = 26433.0406 DIHED = 37874.9296 1-4 NB = 12611.9429 1-4 EEL = 163072.2578 VDWAALS = 87366.0519 EELEC = -1234021.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 47334.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702985.7425 EKtot = 193540.5115 EPtot = -896526.2540 BOND = 10108.1505 ANGLE = 26253.4549 DIHED = 37974.2920 1-4 NB = 12587.9470 1-4 EEL = 162976.4695 VDWAALS = 87977.6290 EELEC = -1234404.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 47335.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702986.4648 EKtot = 193648.1426 EPtot = -896634.6074 BOND = 9947.7100 ANGLE = 26243.2207 DIHED = 38061.0940 1-4 NB = 12697.6436 1-4 EEL = 163052.9773 VDWAALS = 87289.9895 EELEC = -1233927.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 47336.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702987.3952 EKtot = 193624.6372 EPtot = -896612.0324 BOND = 9942.6669 ANGLE = 26342.0947 DIHED = 38015.2780 1-4 NB = 12672.9972 1-4 EEL = 163041.3000 VDWAALS = 88229.3543 EELEC = -1234855.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 47337.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702986.8358 EKtot = 193823.1522 EPtot = -896809.9880 BOND = 9928.4829 ANGLE = 26251.2140 DIHED = 38010.0215 1-4 NB = 12646.9305 1-4 EEL = 162997.5482 VDWAALS = 87582.7354 EELEC = -1234226.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 47338.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702982.6792 EKtot = 193560.3837 EPtot = -896543.0628 BOND = 9875.0242 ANGLE = 26620.2409 DIHED = 38083.6484 1-4 NB = 12652.8857 1-4 EEL = 163060.2346 VDWAALS = 87853.3125 EELEC = -1234688.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 47339.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702988.2866 EKtot = 193727.8034 EPtot = -896716.0899 BOND = 9979.2025 ANGLE = 26296.4468 DIHED = 38017.0300 1-4 NB = 12612.4162 1-4 EEL = 162903.0101 VDWAALS = 87829.9561 EELEC = -1234354.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 47340.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702986.3388 EKtot = 193952.1216 EPtot = -896938.4603 BOND = 9939.3908 ANGLE = 26306.8290 DIHED = 37907.7711 1-4 NB = 12589.9610 1-4 EEL = 162864.8808 VDWAALS = 88024.1097 EELEC = -1234571.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 47341.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702988.5793 EKtot = 193850.0426 EPtot = -896838.6219 BOND = 9804.3029 ANGLE = 26243.9776 DIHED = 37852.6374 1-4 NB = 12728.4538 1-4 EEL = 163128.7380 VDWAALS = 88625.8447 EELEC = -1235222.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 47342.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702987.4046 EKtot = 193880.2917 EPtot = -896867.6962 BOND = 9908.0991 ANGLE = 26225.2892 DIHED = 37957.5192 1-4 NB = 12579.6123 1-4 EEL = 163070.0025 VDWAALS = 87819.9680 EELEC = -1234428.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 47343.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702985.9506 EKtot = 193683.1884 EPtot = -896669.1390 BOND = 9970.1915 ANGLE = 26298.9917 DIHED = 37958.1387 1-4 NB = 12637.1511 1-4 EEL = 162958.1445 VDWAALS = 87582.1216 EELEC = -1234073.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 47344.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702986.8217 EKtot = 193694.1870 EPtot = -896681.0087 BOND = 9956.2082 ANGLE = 26257.3895 DIHED = 37962.9472 1-4 NB = 12657.3188 1-4 EEL = 163052.8912 VDWAALS = 87858.2781 EELEC = -1234426.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 47345.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702987.4804 EKtot = 193917.7572 EPtot = -896905.2376 BOND = 9872.4708 ANGLE = 26156.4210 DIHED = 38021.9610 1-4 NB = 12623.9448 1-4 EEL = 163025.6502 VDWAALS = 88783.5337 EELEC = -1235389.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 47346.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702983.2150 EKtot = 193822.7011 EPtot = -896805.9161 BOND = 10045.7372 ANGLE = 26102.4103 DIHED = 37926.6710 1-4 NB = 12603.5475 1-4 EEL = 163028.5803 VDWAALS = 87753.5220 EELEC = -1234266.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 47347.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702984.5985 EKtot = 193452.2842 EPtot = -896436.8827 BOND = 9857.3045 ANGLE = 26497.7474 DIHED = 38028.4815 1-4 NB = 12574.7412 1-4 EEL = 162996.9035 VDWAALS = 87672.0342 EELEC = -1234064.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 47348.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702988.9465 EKtot = 193955.9582 EPtot = -896944.9047 BOND = 9850.8132 ANGLE = 26038.5258 DIHED = 37925.2923 1-4 NB = 12612.7582 1-4 EEL = 163139.8212 VDWAALS = 87715.2261 EELEC = -1234227.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 47349.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702984.5126 EKtot = 193745.1778 EPtot = -896729.6903 BOND = 9857.2460 ANGLE = 26297.8781 DIHED = 37973.7281 1-4 NB = 12649.0431 1-4 EEL = 163027.5862 VDWAALS = 88544.3143 EELEC = -1235079.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 47350.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702985.7401 EKtot = 193212.9662 EPtot = -896198.7063 BOND = 10052.4858 ANGLE = 26204.6844 DIHED = 37937.7545 1-4 NB = 12588.4788 1-4 EEL = 162909.4908 VDWAALS = 87463.3408 EELEC = -1233354.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 47351.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702988.7012 EKtot = 193284.1594 EPtot = -896272.8606 BOND = 9948.0442 ANGLE = 26206.3556 DIHED = 38007.3056 1-4 NB = 12553.3461 1-4 EEL = 162818.7088 VDWAALS = 87808.0363 EELEC = -1233614.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 47352.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702986.3246 EKtot = 193704.5650 EPtot = -896690.8896 BOND = 9800.4533 ANGLE = 26313.4764 DIHED = 37924.5594 1-4 NB = 12639.4945 1-4 EEL = 162988.1808 VDWAALS = 88937.3353 EELEC = -1235294.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 47353.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702984.9199 EKtot = 193404.9751 EPtot = -896389.8950 BOND = 9846.9775 ANGLE = 26212.4845 DIHED = 37887.4614 1-4 NB = 12685.5054 1-4 EEL = 162919.1108 VDWAALS = 87847.8773 EELEC = -1233789.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 47354.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702983.5696 EKtot = 194107.8484 EPtot = -897091.4180 BOND = 9980.2678 ANGLE = 26128.7644 DIHED = 37988.7428 1-4 NB = 12521.7087 1-4 EEL = 163072.6883 VDWAALS = 87891.7216 EELEC = -1234675.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 47355.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702982.6138 EKtot = 193973.8733 EPtot = -896956.4871 BOND = 9906.8195 ANGLE = 26249.7200 DIHED = 38133.1776 1-4 NB = 12673.0166 1-4 EEL = 163252.3034 VDWAALS = 87862.3792 EELEC = -1235033.9033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 47356.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702982.8106 EKtot = 193513.7318 EPtot = -896496.5425 BOND = 10076.0343 ANGLE = 26046.3042 DIHED = 37980.5563 1-4 NB = 12634.8709 1-4 EEL = 162789.7423 VDWAALS = 88091.4645 EELEC = -1234115.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 47357.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702991.0158 EKtot = 193750.0878 EPtot = -896741.1036 BOND = 9631.8950 ANGLE = 26216.1580 DIHED = 37985.3321 1-4 NB = 12743.6169 1-4 EEL = 163257.6505 VDWAALS = 87484.4861 EELEC = -1234060.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 47358.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702983.1144 EKtot = 193647.0997 EPtot = -896630.2141 BOND = 9895.9186 ANGLE = 26138.4161 DIHED = 38009.9440 1-4 NB = 12661.5651 1-4 EEL = 163167.3502 VDWAALS = 87829.3029 EELEC = -1234332.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 47359.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -702987.3874 EKtot = 194433.9639 EPtot = -897421.3513 BOND = 9855.9360 ANGLE = 26353.7660 DIHED = 37960.6746 1-4 NB = 12566.7081 1-4 EEL = 162946.3184 VDWAALS = 88581.5380 EELEC = -1235686.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 47360.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702984.3959 EKtot = 194311.7247 EPtot = -897296.1206 BOND = 10000.4427 ANGLE = 26175.0291 DIHED = 37983.0082 1-4 NB = 12701.8580 1-4 EEL = 162922.9445 VDWAALS = 87570.2952 EELEC = -1234649.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 47361.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702985.8956 EKtot = 193752.0632 EPtot = -896737.9589 BOND = 9821.0625 ANGLE = 26120.1412 DIHED = 37953.4291 1-4 NB = 12575.9191 1-4 EEL = 163264.9411 VDWAALS = 88085.2475 EELEC = -1234558.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 47362.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702980.0759 EKtot = 193452.9919 EPtot = -896433.0678 BOND = 10029.6319 ANGLE = 26258.8921 DIHED = 38014.9474 1-4 NB = 12477.3036 1-4 EEL = 162898.1295 VDWAALS = 88186.3332 EELEC = -1234298.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 47363.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702987.5854 EKtot = 193552.0523 EPtot = -896539.6378 BOND = 9918.2657 ANGLE = 26358.9422 DIHED = 37991.6106 1-4 NB = 12532.4644 1-4 EEL = 163003.5046 VDWAALS = 88336.6856 EELEC = -1234681.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 47364.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702984.9413 EKtot = 193548.6847 EPtot = -896533.6260 BOND = 9956.9502 ANGLE = 26403.5147 DIHED = 38023.0972 1-4 NB = 12574.3813 1-4 EEL = 162956.3332 VDWAALS = 87894.0071 EELEC = -1234341.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 47365.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702987.3951 EKtot = 194073.5357 EPtot = -897060.9308 BOND = 9861.3109 ANGLE = 26379.8810 DIHED = 37888.2949 1-4 NB = 12562.7302 1-4 EEL = 163029.6735 VDWAALS = 88559.8535 EELEC = -1235342.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 47366.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702988.6976 EKtot = 193504.6213 EPtot = -896493.3190 BOND = 9855.2437 ANGLE = 26229.2047 DIHED = 38002.7037 1-4 NB = 12633.2430 1-4 EEL = 162998.3482 VDWAALS = 88167.7442 EELEC = -1234379.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 47367.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702980.6786 EKtot = 193624.0217 EPtot = -896604.7003 BOND = 10004.5000 ANGLE = 26488.2827 DIHED = 38079.3740 1-4 NB = 12643.0726 1-4 EEL = 163045.6844 VDWAALS = 87879.3718 EELEC = -1234744.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 47368.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702983.9356 EKtot = 193981.4159 EPtot = -896965.3515 BOND = 9940.9024 ANGLE = 26152.9764 DIHED = 38013.0438 1-4 NB = 12668.8633 1-4 EEL = 163099.8955 VDWAALS = 88282.8973 EELEC = -1235123.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 47369.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702987.3209 EKtot = 193951.7748 EPtot = -896939.0957 BOND = 9894.5631 ANGLE = 26291.3782 DIHED = 38083.6979 1-4 NB = 12728.8615 1-4 EEL = 163042.4394 VDWAALS = 88686.0274 EELEC = -1235666.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 47370.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702983.9823 EKtot = 193752.9285 EPtot = -896736.9109 BOND = 10001.2490 ANGLE = 26429.9744 DIHED = 37994.1268 1-4 NB = 12623.7789 1-4 EEL = 162948.7578 VDWAALS = 87511.3506 EELEC = -1234246.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 47371.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702984.3998 EKtot = 194088.4575 EPtot = -897072.8573 BOND = 9975.5165 ANGLE = 26273.6610 DIHED = 38069.2223 1-4 NB = 12634.7779 1-4 EEL = 163143.2385 VDWAALS = 88219.0051 EELEC = -1235388.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 47372.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -702987.7092 EKtot = 194189.0195 EPtot = -897176.7287 BOND = 9908.6881 ANGLE = 26257.7246 DIHED = 38138.1772 1-4 NB = 12567.7770 1-4 EEL = 163212.8715 VDWAALS = 88238.8519 EELEC = -1235500.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 47373.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702988.1027 EKtot = 194124.0766 EPtot = -897112.1793 BOND = 9862.7816 ANGLE = 26279.2590 DIHED = 38109.1230 1-4 NB = 12570.9163 1-4 EEL = 163009.9299 VDWAALS = 88568.6661 EELEC = -1235512.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 47374.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702988.1528 EKtot = 193761.9768 EPtot = -896750.1296 BOND = 10017.2427 ANGLE = 26363.7405 DIHED = 37969.4115 1-4 NB = 12592.2567 1-4 EEL = 163102.7783 VDWAALS = 87286.6987 EELEC = -1234082.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 47375.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702987.1449 EKtot = 193609.9272 EPtot = -896597.0721 BOND = 10006.1497 ANGLE = 26510.1952 DIHED = 37955.9119 1-4 NB = 12606.0054 1-4 EEL = 162820.4927 VDWAALS = 88158.6826 EELEC = -1234654.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 47376.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702987.8809 EKtot = 193701.3286 EPtot = -896689.2095 BOND = 10043.4763 ANGLE = 26396.6930 DIHED = 37947.5868 1-4 NB = 12593.1338 1-4 EEL = 162938.1731 VDWAALS = 87163.9504 EELEC = -1233772.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 47377.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702984.3344 EKtot = 193239.7849 EPtot = -896224.1192 BOND = 10102.4153 ANGLE = 26270.6108 DIHED = 37999.8287 1-4 NB = 12672.0858 1-4 EEL = 163272.9540 VDWAALS = 88183.4791 EELEC = -1234725.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 47378.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702985.3717 EKtot = 193199.4724 EPtot = -896184.8441 BOND = 10064.7568 ANGLE = 26210.9552 DIHED = 38092.2863 1-4 NB = 12647.4309 1-4 EEL = 163183.2450 VDWAALS = 88073.4955 EELEC = -1234457.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 47379.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702989.5051 EKtot = 194168.1968 EPtot = -897157.7019 BOND = 9807.9835 ANGLE = 26408.8685 DIHED = 38126.6486 1-4 NB = 12643.0586 1-4 EEL = 162948.9311 VDWAALS = 88147.9215 EELEC = -1235241.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 47380.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702989.1896 EKtot = 194171.5698 EPtot = -897160.7593 BOND = 9945.4007 ANGLE = 26048.6412 DIHED = 37967.8873 1-4 NB = 12737.1116 1-4 EEL = 163336.8895 VDWAALS = 87824.5598 EELEC = -1235021.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 47381.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702985.1039 EKtot = 193741.2976 EPtot = -896726.4016 BOND = 9969.2991 ANGLE = 26294.4921 DIHED = 38118.4373 1-4 NB = 12566.3418 1-4 EEL = 163092.1661 VDWAALS = 87629.7941 EELEC = -1234396.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 47382.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702985.7740 EKtot = 193468.2026 EPtot = -896453.9766 BOND = 10082.2637 ANGLE = 26433.1551 DIHED = 38102.0136 1-4 NB = 12653.0956 1-4 EEL = 162900.4586 VDWAALS = 88083.7133 EELEC = -1234708.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 47383.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702987.5074 EKtot = 193626.7683 EPtot = -896614.2757 BOND = 10117.7713 ANGLE = 26494.9603 DIHED = 37993.3200 1-4 NB = 12644.6415 1-4 EEL = 162895.6378 VDWAALS = 88014.4169 EELEC = -1234775.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 47384.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702987.1064 EKtot = 193394.8560 EPtot = -896381.9624 BOND = 9885.4086 ANGLE = 26358.1508 DIHED = 37937.9536 1-4 NB = 12694.3695 1-4 EEL = 163000.8774 VDWAALS = 87578.6006 EELEC = -1233837.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 47385.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702984.6591 EKtot = 193935.0388 EPtot = -896919.6980 BOND = 10045.8503 ANGLE = 26400.5602 DIHED = 37947.8263 1-4 NB = 12495.0354 1-4 EEL = 162786.8892 VDWAALS = 87383.7131 EELEC = -1233979.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 47386.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702985.4500 EKtot = 193345.8772 EPtot = -896331.3272 BOND = 9908.6400 ANGLE = 26387.0297 DIHED = 37974.2267 1-4 NB = 12688.5403 1-4 EEL = 163090.8406 VDWAALS = 88194.7129 EELEC = -1234575.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 47387.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702984.6771 EKtot = 193555.6508 EPtot = -896540.3279 BOND = 10087.3349 ANGLE = 26513.6608 DIHED = 38074.3233 1-4 NB = 12648.0400 1-4 EEL = 163006.8224 VDWAALS = 87842.6437 EELEC = -1234713.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 47388.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702989.0578 EKtot = 193903.5729 EPtot = -896892.6307 BOND = 9918.2554 ANGLE = 26272.7350 DIHED = 37958.0042 1-4 NB = 12629.7446 1-4 EEL = 162926.5187 VDWAALS = 88942.4948 EELEC = -1235540.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 47389.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702985.2745 EKtot = 193665.4755 EPtot = -896650.7500 BOND = 10018.7248 ANGLE = 26314.5605 DIHED = 38072.5428 1-4 NB = 12572.0222 1-4 EEL = 162980.3069 VDWAALS = 87858.3619 EELEC = -1234467.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 47390.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702983.4906 EKtot = 193463.8445 EPtot = -896447.3351 BOND = 9990.5305 ANGLE = 26139.2752 DIHED = 37909.4337 1-4 NB = 12654.5739 1-4 EEL = 163226.5636 VDWAALS = 88921.8711 EELEC = -1235289.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 47391.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702980.6474 EKtot = 193749.5004 EPtot = -896730.1478 BOND = 10002.7216 ANGLE = 26206.8774 DIHED = 37948.4574 1-4 NB = 12609.8862 1-4 EEL = 162975.7363 VDWAALS = 88105.3587 EELEC = -1234579.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 47392.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702983.8216 EKtot = 193517.3902 EPtot = -896501.2118 BOND = 9970.0715 ANGLE = 26307.3620 DIHED = 37925.3619 1-4 NB = 12616.2877 1-4 EEL = 163109.5565 VDWAALS = 87656.1233 EELEC = -1234085.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 47393.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702982.4746 EKtot = 193686.5137 EPtot = -896668.9884 BOND = 9835.9550 ANGLE = 26425.4357 DIHED = 37948.8158 1-4 NB = 12631.8943 1-4 EEL = 163040.1778 VDWAALS = 87979.5036 EELEC = -1234530.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 47394.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -702988.6869 EKtot = 194369.9206 EPtot = -897358.6075 BOND = 9946.1024 ANGLE = 26098.9831 DIHED = 37987.3622 1-4 NB = 12512.3569 1-4 EEL = 162935.4829 VDWAALS = 87779.7361 EELEC = -1234618.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 47395.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702985.7783 EKtot = 193648.0179 EPtot = -896633.7961 BOND = 9963.3731 ANGLE = 26144.1821 DIHED = 38017.6254 1-4 NB = 12663.5931 1-4 EEL = 163152.2346 VDWAALS = 87401.7160 EELEC = -1233976.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 47396.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702985.0803 EKtot = 193954.8423 EPtot = -896939.9226 BOND = 9822.2818 ANGLE = 26203.3890 DIHED = 37905.9469 1-4 NB = 12722.1233 1-4 EEL = 163262.7434 VDWAALS = 87659.5693 EELEC = -1234515.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 47397.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702986.4912 EKtot = 193344.1020 EPtot = -896330.5932 BOND = 9970.9379 ANGLE = 26431.6310 DIHED = 37956.0325 1-4 NB = 12614.6300 1-4 EEL = 163108.6271 VDWAALS = 88338.7553 EELEC = -1234751.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 47398.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702990.0351 EKtot = 193916.5763 EPtot = -896906.6114 BOND = 9941.8539 ANGLE = 26255.2886 DIHED = 37987.5773 1-4 NB = 12656.1225 1-4 EEL = 162863.5673 VDWAALS = 87916.6438 EELEC = -1234527.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 47399.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702980.4509 EKtot = 193648.6280 EPtot = -896629.0789 BOND = 10022.3338 ANGLE = 26289.7984 DIHED = 38019.9093 1-4 NB = 12728.8150 1-4 EEL = 163195.6532 VDWAALS = 87890.1704 EELEC = -1234775.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 47400.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702987.3201 EKtot = 193507.2433 EPtot = -896494.5635 BOND = 9985.0969 ANGLE = 26373.9212 DIHED = 37892.8435 1-4 NB = 12628.6577 1-4 EEL = 163080.5127 VDWAALS = 87317.1464 EELEC = -1233772.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 47401.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702991.0626 EKtot = 193860.7631 EPtot = -896851.8257 BOND = 9833.0987 ANGLE = 26162.1138 DIHED = 37957.0349 1-4 NB = 12663.9913 1-4 EEL = 163101.3326 VDWAALS = 87806.2227 EELEC = -1234375.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 47402.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702986.0057 EKtot = 193901.9117 EPtot = -896887.9175 BOND = 9823.3449 ANGLE = 26523.8453 DIHED = 37942.9908 1-4 NB = 12658.0323 1-4 EEL = 163005.0882 VDWAALS = 88364.9631 EELEC = -1235206.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 47403.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702985.3824 EKtot = 193655.8127 EPtot = -896641.1951 BOND = 9898.7953 ANGLE = 26416.9188 DIHED = 37961.5943 1-4 NB = 12643.2168 1-4 EEL = 162910.5926 VDWAALS = 88196.9636 EELEC = -1234669.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 47404.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702988.3869 EKtot = 193683.3288 EPtot = -896671.7157 BOND = 9832.3047 ANGLE = 26183.0307 DIHED = 37987.4084 1-4 NB = 12644.9314 1-4 EEL = 163062.2822 VDWAALS = 88118.6121 EELEC = -1234500.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 47405.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -702988.0022 EKtot = 194346.3886 EPtot = -897334.3909 BOND = 9923.0284 ANGLE = 26286.5695 DIHED = 37962.4404 1-4 NB = 12574.6275 1-4 EEL = 163005.6456 VDWAALS = 88542.5483 EELEC = -1235629.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 47406.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702988.5008 EKtot = 193495.3796 EPtot = -896483.8804 BOND = 9914.7793 ANGLE = 26212.4334 DIHED = 37937.6513 1-4 NB = 12648.0983 1-4 EEL = 163142.4206 VDWAALS = 88046.7332 EELEC = -1234385.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 47407.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702987.9790 EKtot = 193366.7571 EPtot = -896354.7362 BOND = 9915.6304 ANGLE = 26196.8175 DIHED = 38028.0227 1-4 NB = 12588.1788 1-4 EEL = 163080.5390 VDWAALS = 86893.3118 EELEC = -1233057.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 47408.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702985.3234 EKtot = 193872.2247 EPtot = -896857.5481 BOND = 9794.6473 ANGLE = 26223.6342 DIHED = 37982.5525 1-4 NB = 12708.2059 1-4 EEL = 163358.1208 VDWAALS = 87826.8946 EELEC = -1234751.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 47409.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702983.9040 EKtot = 193745.1782 EPtot = -896729.0822 BOND = 9876.4399 ANGLE = 26221.8399 DIHED = 37908.4721 1-4 NB = 12639.5266 1-4 EEL = 163210.9817 VDWAALS = 88042.8440 EELEC = -1234629.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 47410.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702986.4614 EKtot = 193656.9237 EPtot = -896643.3852 BOND = 10036.5971 ANGLE = 26262.8394 DIHED = 37960.8488 1-4 NB = 12548.2058 1-4 EEL = 162947.5440 VDWAALS = 87397.4492 EELEC = -1233796.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 47411.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702986.9697 EKtot = 193480.4527 EPtot = -896467.4224 BOND = 9885.4956 ANGLE = 26264.3264 DIHED = 37981.6723 1-4 NB = 12589.3997 1-4 EEL = 163211.6459 VDWAALS = 86932.3522 EELEC = -1233332.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 47412.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702987.5547 EKtot = 193934.7214 EPtot = -896922.2761 BOND = 9969.4515 ANGLE = 26052.7642 DIHED = 37868.7811 1-4 NB = 12610.7072 1-4 EEL = 162995.3397 VDWAALS = 88169.5860 EELEC = -1234588.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 47413.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702984.3195 EKtot = 193561.9757 EPtot = -896546.2953 BOND = 9982.5653 ANGLE = 26289.0288 DIHED = 38195.3290 1-4 NB = 12668.4549 1-4 EEL = 162880.1856 VDWAALS = 88124.2726 EELEC = -1234686.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 47414.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702984.6780 EKtot = 193733.9028 EPtot = -896718.5807 BOND = 10001.0235 ANGLE = 26235.2959 DIHED = 38018.5730 1-4 NB = 12631.4034 1-4 EEL = 163152.9327 VDWAALS = 88879.1590 EELEC = -1235636.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 47415.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702989.7480 EKtot = 193626.0639 EPtot = -896615.8118 BOND = 9888.5188 ANGLE = 26309.9172 DIHED = 38136.7328 1-4 NB = 12569.9956 1-4 EEL = 162962.7336 VDWAALS = 88322.0770 EELEC = -1234805.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 47416.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702987.3588 EKtot = 194125.3724 EPtot = -897112.7312 BOND = 9965.1214 ANGLE = 26268.7542 DIHED = 37997.2153 1-4 NB = 12673.6306 1-4 EEL = 163286.6714 VDWAALS = 87548.4237 EELEC = -1234852.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 47417.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702985.1980 EKtot = 193523.2012 EPtot = -896508.3993 BOND = 9940.7876 ANGLE = 26353.0534 DIHED = 37955.7934 1-4 NB = 12668.2953 1-4 EEL = 163074.2316 VDWAALS = 87632.3315 EELEC = -1234132.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 47418.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702988.4670 EKtot = 194280.7541 EPtot = -897269.2211 BOND = 9800.5002 ANGLE = 26406.3991 DIHED = 37881.8379 1-4 NB = 12641.0297 1-4 EEL = 163090.1126 VDWAALS = 87984.0588 EELEC = -1235073.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 47419.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702988.3298 EKtot = 193623.2352 EPtot = -896611.5649 BOND = 10140.4063 ANGLE = 26324.2740 DIHED = 37966.6959 1-4 NB = 12585.0038 1-4 EEL = 162939.3129 VDWAALS = 87808.2089 EELEC = -1234375.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 47420.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702984.9828 EKtot = 193798.0237 EPtot = -896783.0065 BOND = 10020.2623 ANGLE = 26145.7133 DIHED = 37908.8008 1-4 NB = 12705.8016 1-4 EEL = 163246.0484 VDWAALS = 88436.3758 EELEC = -1235246.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 47421.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702984.9878 EKtot = 193689.6793 EPtot = -896674.6671 BOND = 10110.1856 ANGLE = 26390.5179 DIHED = 38007.9419 1-4 NB = 12598.8419 1-4 EEL = 162857.4134 VDWAALS = 87450.0699 EELEC = -1234089.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 47422.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702983.2027 EKtot = 193420.3919 EPtot = -896403.5946 BOND = 9881.8984 ANGLE = 26461.1847 DIHED = 37980.3595 1-4 NB = 12605.0474 1-4 EEL = 162945.9502 VDWAALS = 88174.3222 EELEC = -1234452.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 47423.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702986.5513 EKtot = 193909.6445 EPtot = -896896.1958 BOND = 9908.2404 ANGLE = 26424.1272 DIHED = 37931.9594 1-4 NB = 12610.7170 1-4 EEL = 162822.8116 VDWAALS = 87658.1826 EELEC = -1234252.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 47424.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702980.8433 EKtot = 194088.1320 EPtot = -897068.9752 BOND = 10082.0328 ANGLE = 26275.6721 DIHED = 37969.0014 1-4 NB = 12598.8194 1-4 EEL = 163250.2645 VDWAALS = 88197.8561 EELEC = -1235442.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 47425.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702983.8485 EKtot = 193724.1052 EPtot = -896707.9537 BOND = 10057.4310 ANGLE = 26318.8841 DIHED = 37957.7058 1-4 NB = 12607.2995 1-4 EEL = 162838.2021 VDWAALS = 88058.4644 EELEC = -1234545.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 47426.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702984.4319 EKtot = 193303.6131 EPtot = -896288.0450 BOND = 9991.5494 ANGLE = 26555.5208 DIHED = 37997.2278 1-4 NB = 12514.3030 1-4 EEL = 163191.4721 VDWAALS = 87704.4813 EELEC = -1234242.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 47427.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702989.6378 EKtot = 193260.8132 EPtot = -896250.4510 BOND = 9980.6401 ANGLE = 26419.8995 DIHED = 37987.6945 1-4 NB = 12595.8148 1-4 EEL = 163140.6899 VDWAALS = 87948.9933 EELEC = -1234324.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 47428.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702987.6353 EKtot = 193887.3997 EPtot = -896875.0350 BOND = 10089.0391 ANGLE = 26279.0501 DIHED = 37980.6915 1-4 NB = 12600.2440 1-4 EEL = 162959.8721 VDWAALS = 88060.6814 EELEC = -1234844.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 47429.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702982.0319 EKtot = 193499.1216 EPtot = -896481.1535 BOND = 9982.7553 ANGLE = 26512.9063 DIHED = 37855.6909 1-4 NB = 12552.0198 1-4 EEL = 163270.5445 VDWAALS = 88498.3802 EELEC = -1235153.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 47430.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702984.9957 EKtot = 193770.9873 EPtot = -896755.9831 BOND = 10006.5494 ANGLE = 26395.2421 DIHED = 37933.8507 1-4 NB = 12629.5108 1-4 EEL = 163159.3556 VDWAALS = 87353.0572 EELEC = -1234233.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 47431.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702983.2024 EKtot = 193279.4937 EPtot = -896262.6961 BOND = 9939.8181 ANGLE = 26263.1780 DIHED = 37870.7772 1-4 NB = 12719.3568 1-4 EEL = 163089.2567 VDWAALS = 87873.4101 EELEC = -1234018.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 47432.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702988.4616 EKtot = 194204.1075 EPtot = -897192.5691 BOND = 9932.5558 ANGLE = 26168.4610 DIHED = 37882.9870 1-4 NB = 12635.4838 1-4 EEL = 163086.9951 VDWAALS = 87987.1171 EELEC = -1234886.1688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 47433.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -702982.9094 EKtot = 193210.6126 EPtot = -896193.5220 BOND = 10058.4831 ANGLE = 26396.4534 DIHED = 37873.0919 1-4 NB = 12577.2885 1-4 EEL = 163075.8425 VDWAALS = 87730.3351 EELEC = -1233905.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 47434.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702984.6488 EKtot = 193913.6903 EPtot = -896898.3391 BOND = 9932.4663 ANGLE = 26337.6795 DIHED = 37902.8602 1-4 NB = 12584.9156 1-4 EEL = 162999.6586 VDWAALS = 88278.0213 EELEC = -1234933.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 47435.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702985.8478 EKtot = 194219.3910 EPtot = -897205.2388 BOND = 9805.2993 ANGLE = 26282.4091 DIHED = 38022.2164 1-4 NB = 12631.9615 1-4 EEL = 163036.6466 VDWAALS = 88268.6044 EELEC = -1235252.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 47436.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702982.5534 EKtot = 193584.0331 EPtot = -896566.5865 BOND = 10078.1195 ANGLE = 26205.9030 DIHED = 38064.9379 1-4 NB = 12657.3130 1-4 EEL = 163019.0662 VDWAALS = 88401.5270 EELEC = -1234993.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 47437.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702985.4376 EKtot = 193586.5490 EPtot = -896571.9865 BOND = 9945.7997 ANGLE = 26254.1195 DIHED = 38023.9086 1-4 NB = 12660.5051 1-4 EEL = 162927.6922 VDWAALS = 87506.4018 EELEC = -1233890.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 47438.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702985.3639 EKtot = 193633.3903 EPtot = -896618.7542 BOND = 9870.7880 ANGLE = 26312.0442 DIHED = 37958.3637 1-4 NB = 12686.4493 1-4 EEL = 163123.9468 VDWAALS = 88258.3959 EELEC = -1234828.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 47439.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702985.5174 EKtot = 193455.2748 EPtot = -896440.7921 BOND = 9915.0683 ANGLE = 26320.1618 DIHED = 38006.7232 1-4 NB = 12652.5283 1-4 EEL = 163019.4334 VDWAALS = 88568.7376 EELEC = -1234923.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 47440.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -702982.4758 EKtot = 193248.2350 EPtot = -896230.7108 BOND = 10007.5001 ANGLE = 26420.6568 DIHED = 37940.7956 1-4 NB = 12636.4212 1-4 EEL = 162879.6152 VDWAALS = 87319.1060 EELEC = -1233434.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 47441.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702983.1045 EKtot = 193797.6913 EPtot = -896780.7958 BOND = 9995.7465 ANGLE = 26414.1838 DIHED = 37905.9121 1-4 NB = 12612.0635 1-4 EEL = 162962.1212 VDWAALS = 88089.4101 EELEC = -1234760.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 47442.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702990.1932 EKtot = 193842.2917 EPtot = -896832.4849 BOND = 9840.2509 ANGLE = 26320.1084 DIHED = 37916.6489 1-4 NB = 12633.5942 1-4 EEL = 162790.6054 VDWAALS = 87910.6315 EELEC = -1234244.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 47443.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702987.0713 EKtot = 193824.4254 EPtot = -896811.4966 BOND = 9961.7679 ANGLE = 26183.1008 DIHED = 37917.0897 1-4 NB = 12639.3142 1-4 EEL = 162909.1097 VDWAALS = 88050.5665 EELEC = -1234472.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 47444.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702985.1861 EKtot = 193506.3371 EPtot = -896491.5232 BOND = 9994.1307 ANGLE = 26326.6986 DIHED = 38037.7778 1-4 NB = 12605.8963 1-4 EEL = 163091.9992 VDWAALS = 87916.9903 EELEC = -1234465.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 47445.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702982.4217 EKtot = 193508.1917 EPtot = -896490.6134 BOND = 10020.0500 ANGLE = 26385.7653 DIHED = 37875.4352 1-4 NB = 12565.2312 1-4 EEL = 162925.5806 VDWAALS = 88020.2009 EELEC = -1234282.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 47446.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702983.7937 EKtot = 194003.4683 EPtot = -896987.2620 BOND = 9990.6943 ANGLE = 26286.2379 DIHED = 38019.3811 1-4 NB = 12634.1871 1-4 EEL = 163054.8171 VDWAALS = 88608.0009 EELEC = -1235580.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 47447.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702986.4149 EKtot = 193887.6431 EPtot = -896874.0580 BOND = 9944.3523 ANGLE = 26204.8381 DIHED = 38074.1359 1-4 NB = 12676.3298 1-4 EEL = 162944.8819 VDWAALS = 88582.0373 EELEC = -1235300.6331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 47448.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702986.2958 EKtot = 193940.0530 EPtot = -896926.3488 BOND = 9956.7245 ANGLE = 26275.7949 DIHED = 38010.1995 1-4 NB = 12672.7360 1-4 EEL = 163125.8270 VDWAALS = 88222.4079 EELEC = -1235190.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 47449.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -702984.1726 EKtot = 194489.3965 EPtot = -897473.5691 BOND = 9860.7526 ANGLE = 26227.8078 DIHED = 37886.4318 1-4 NB = 12622.2559 1-4 EEL = 163137.1230 VDWAALS = 88154.0525 EELEC = -1235361.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 47450.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702980.0363 EKtot = 193571.4363 EPtot = -896551.4726 BOND = 10018.7400 ANGLE = 26415.0169 DIHED = 37959.7533 1-4 NB = 12661.6768 1-4 EEL = 162965.4517 VDWAALS = 88380.0091 EELEC = -1234952.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 47451.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702983.6254 EKtot = 193846.7376 EPtot = -896830.3630 BOND = 9946.2549 ANGLE = 26325.5498 DIHED = 37963.1151 1-4 NB = 12601.4643 1-4 EEL = 162952.9120 VDWAALS = 87556.3033 EELEC = -1234175.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 47452.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702984.8585 EKtot = 193754.1410 EPtot = -896738.9995 BOND = 9992.2390 ANGLE = 26147.3996 DIHED = 38038.6410 1-4 NB = 12651.1059 1-4 EEL = 163082.9613 VDWAALS = 88209.0090 EELEC = -1234860.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 47453.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702978.6362 EKtot = 193564.0983 EPtot = -896542.7345 BOND = 10007.0325 ANGLE = 26399.2124 DIHED = 37947.5514 1-4 NB = 12581.9602 1-4 EEL = 162972.5924 VDWAALS = 88283.2578 EELEC = -1234734.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 47454.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702980.3576 EKtot = 193531.8024 EPtot = -896512.1600 BOND = 9911.2381 ANGLE = 26245.7714 DIHED = 37907.5161 1-4 NB = 12649.0319 1-4 EEL = 163155.7680 VDWAALS = 87660.6393 EELEC = -1234042.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 47455.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702987.6854 EKtot = 193852.8780 EPtot = -896840.5634 BOND = 9900.9738 ANGLE = 26030.3130 DIHED = 38005.9887 1-4 NB = 12706.7509 1-4 EEL = 163052.7481 VDWAALS = 87803.1390 EELEC = -1234340.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 47456.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702984.2583 EKtot = 193871.0423 EPtot = -896855.3006 BOND = 9838.2917 ANGLE = 26138.2991 DIHED = 37960.5946 1-4 NB = 12712.8289 1-4 EEL = 163218.4146 VDWAALS = 88256.1119 EELEC = -1234979.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 47457.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702987.8335 EKtot = 193684.5069 EPtot = -896672.3404 BOND = 9900.5928 ANGLE = 26271.2498 DIHED = 38066.5235 1-4 NB = 12602.8947 1-4 EEL = 162811.1212 VDWAALS = 87565.8063 EELEC = -1233890.5288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 47458.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702981.3040 EKtot = 193302.3325 EPtot = -896283.6366 BOND = 9875.9563 ANGLE = 26513.6490 DIHED = 38005.4672 1-4 NB = 12625.2705 1-4 EEL = 163272.2813 VDWAALS = 87965.2232 EELEC = -1234541.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 47459.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702986.1952 EKtot = 193726.8124 EPtot = -896713.0076 BOND = 10007.9709 ANGLE = 26098.1582 DIHED = 38023.8629 1-4 NB = 12645.7524 1-4 EEL = 163161.9586 VDWAALS = 87649.4884 EELEC = -1234300.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 47460.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702984.2096 EKtot = 193907.9591 EPtot = -896892.1686 BOND = 10060.2433 ANGLE = 26237.6337 DIHED = 38069.7036 1-4 NB = 12635.7613 1-4 EEL = 163082.0228 VDWAALS = 87775.2508 EELEC = -1234752.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 47461.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702985.3360 EKtot = 193966.3857 EPtot = -896951.7217 BOND = 9950.5796 ANGLE = 26468.9372 DIHED = 37892.5323 1-4 NB = 12620.8821 1-4 EEL = 163042.9604 VDWAALS = 88187.7034 EELEC = -1235115.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 47462.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -702988.3246 EKtot = 194496.4216 EPtot = -897484.7462 BOND = 9871.5973 ANGLE = 26439.4913 DIHED = 37960.8547 1-4 NB = 12557.9548 1-4 EEL = 163023.8278 VDWAALS = 87709.7771 EELEC = -1235048.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 47463.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -702985.4158 EKtot = 194479.9905 EPtot = -897465.4062 BOND = 9927.4262 ANGLE = 26314.4019 DIHED = 37873.3821 1-4 NB = 12545.5228 1-4 EEL = 162969.6912 VDWAALS = 88568.3243 EELEC = -1235664.1547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 47464.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702985.3737 EKtot = 193660.2727 EPtot = -896645.6463 BOND = 9987.3650 ANGLE = 26169.0169 DIHED = 38036.0614 1-4 NB = 12687.2319 1-4 EEL = 163134.1990 VDWAALS = 88550.6258 EELEC = -1235210.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 47465.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702980.1651 EKtot = 193308.6121 EPtot = -896288.7772 BOND = 10068.4489 ANGLE = 26449.4835 DIHED = 37903.8270 1-4 NB = 12688.8078 1-4 EEL = 163011.4142 VDWAALS = 88865.7582 EELEC = -1235276.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 47466.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -702981.8887 EKtot = 193273.3987 EPtot = -896255.2874 BOND = 10032.7441 ANGLE = 26284.7838 DIHED = 37906.6307 1-4 NB = 12609.6051 1-4 EEL = 162805.1923 VDWAALS = 88300.5586 EELEC = -1234194.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 47467.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702980.7311 EKtot = 193411.8835 EPtot = -896392.6145 BOND = 9930.4850 ANGLE = 26355.7874 DIHED = 37997.8853 1-4 NB = 12640.9224 1-4 EEL = 162918.3363 VDWAALS = 88095.4914 EELEC = -1234331.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 47468.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702977.2192 EKtot = 193542.5050 EPtot = -896519.7242 BOND = 10013.9840 ANGLE = 26305.0146 DIHED = 37940.6763 1-4 NB = 12541.0876 1-4 EEL = 162876.8218 VDWAALS = 89045.6219 EELEC = -1235242.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 47469.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702986.4167 EKtot = 193941.9480 EPtot = -896928.3647 BOND = 9770.9468 ANGLE = 26435.0406 DIHED = 37941.1931 1-4 NB = 12676.2754 1-4 EEL = 163037.5273 VDWAALS = 87928.5718 EELEC = -1234717.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 47470.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702986.3484 EKtot = 193805.6074 EPtot = -896791.9558 BOND = 9908.4907 ANGLE = 26302.8761 DIHED = 37962.9857 1-4 NB = 12642.9232 1-4 EEL = 162974.4372 VDWAALS = 87646.0790 EELEC = -1234229.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 47471.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702986.7948 EKtot = 193735.8868 EPtot = -896722.6816 BOND = 9865.4970 ANGLE = 26306.3492 DIHED = 37953.7975 1-4 NB = 12645.0807 1-4 EEL = 162889.0473 VDWAALS = 88712.0238 EELEC = -1235094.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 47472.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702984.1852 EKtot = 194137.1740 EPtot = -897121.3592 BOND = 9911.2018 ANGLE = 26188.3386 DIHED = 38007.4133 1-4 NB = 12617.8637 1-4 EEL = 163043.8821 VDWAALS = 88965.0201 EELEC = -1235855.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 47473.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702982.8438 EKtot = 193538.2637 EPtot = -896521.1075 BOND = 9880.4554 ANGLE = 26588.4436 DIHED = 37978.6808 1-4 NB = 12567.4433 1-4 EEL = 162877.2892 VDWAALS = 88556.4069 EELEC = -1234969.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 47474.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702978.5691 EKtot = 193643.6752 EPtot = -896622.2443 BOND = 9997.2611 ANGLE = 26344.6562 DIHED = 38023.1494 1-4 NB = 12566.0314 1-4 EEL = 163188.8121 VDWAALS = 87664.5307 EELEC = -1234406.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 47475.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702981.4273 EKtot = 193632.4210 EPtot = -896613.8482 BOND = 10008.1387 ANGLE = 26405.3940 DIHED = 38051.7688 1-4 NB = 12561.0607 1-4 EEL = 162903.9481 VDWAALS = 88387.7471 EELEC = -1234931.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 47476.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702983.8358 EKtot = 193710.5314 EPtot = -896694.3672 BOND = 9949.6190 ANGLE = 26378.4611 DIHED = 37828.1566 1-4 NB = 12692.2397 1-4 EEL = 162936.9015 VDWAALS = 87601.5320 EELEC = -1234081.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 47477.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -702985.1825 EKtot = 194393.3968 EPtot = -897378.5793 BOND = 9871.3619 ANGLE = 26392.1647 DIHED = 38073.8490 1-4 NB = 12544.5517 1-4 EEL = 163052.2717 VDWAALS = 89403.0467 EELEC = -1236715.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 47478.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702984.1324 EKtot = 193441.1840 EPtot = -896425.3164 BOND = 9927.5617 ANGLE = 26681.3953 DIHED = 38080.2675 1-4 NB = 12616.6253 1-4 EEL = 162957.2504 VDWAALS = 87672.4535 EELEC = -1234360.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 47479.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702985.5144 EKtot = 194260.0830 EPtot = -897245.5974 BOND = 9817.3510 ANGLE = 26444.4602 DIHED = 38076.1607 1-4 NB = 12600.2141 1-4 EEL = 163063.6954 VDWAALS = 88231.6061 EELEC = -1235479.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 47480.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702988.7489 EKtot = 193828.7765 EPtot = -896817.5254 BOND = 9860.5378 ANGLE = 26455.5739 DIHED = 37879.9841 1-4 NB = 12600.5633 1-4 EEL = 162873.0702 VDWAALS = 87580.6794 EELEC = -1234067.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 47481.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702988.9584 EKtot = 194087.1284 EPtot = -897076.0868 BOND = 9908.1855 ANGLE = 26196.3785 DIHED = 37865.9191 1-4 NB = 12652.6220 1-4 EEL = 163173.8195 VDWAALS = 88376.3146 EELEC = -1235249.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 47482.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702988.7509 EKtot = 194007.0840 EPtot = -896995.8349 BOND = 10005.3067 ANGLE = 26257.7670 DIHED = 38003.5568 1-4 NB = 12593.7536 1-4 EEL = 163020.3684 VDWAALS = 88121.3031 EELEC = -1234997.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 47483.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702988.0880 EKtot = 193933.9535 EPtot = -896922.0415 BOND = 10003.8509 ANGLE = 26385.9871 DIHED = 37844.0959 1-4 NB = 12597.3023 1-4 EEL = 162989.2184 VDWAALS = 88011.1792 EELEC = -1234753.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 47484.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702982.8127 EKtot = 193802.1325 EPtot = -896784.9452 BOND = 9912.0800 ANGLE = 26353.2089 DIHED = 37940.6589 1-4 NB = 12504.7536 1-4 EEL = 162899.3683 VDWAALS = 88051.9468 EELEC = -1234446.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 47485.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702986.4792 EKtot = 193980.3357 EPtot = -896966.8149 BOND = 9926.1829 ANGLE = 26394.5481 DIHED = 37947.9928 1-4 NB = 12575.1011 1-4 EEL = 163149.8733 VDWAALS = 87841.5468 EELEC = -1234802.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 47486.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702982.6324 EKtot = 193731.8496 EPtot = -896714.4820 BOND = 10065.6595 ANGLE = 26425.2759 DIHED = 37934.2884 1-4 NB = 12653.2935 1-4 EEL = 163059.1064 VDWAALS = 88131.3129 EELEC = -1234983.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 47487.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702984.5409 EKtot = 193348.0052 EPtot = -896332.5461 BOND = 10026.7617 ANGLE = 26442.1705 DIHED = 37878.9300 1-4 NB = 12599.6110 1-4 EEL = 163055.6077 VDWAALS = 87326.2528 EELEC = -1233661.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 47488.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702987.6372 EKtot = 193856.2231 EPtot = -896843.8603 BOND = 9857.6034 ANGLE = 26319.8871 DIHED = 37979.3463 1-4 NB = 12673.8831 1-4 EEL = 163089.8900 VDWAALS = 86887.9813 EELEC = -1233652.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 47489.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702985.9127 EKtot = 193512.2458 EPtot = -896498.1585 BOND = 9989.9996 ANGLE = 26360.0659 DIHED = 37917.0418 1-4 NB = 12735.0849 1-4 EEL = 163102.0131 VDWAALS = 88025.7778 EELEC = -1234628.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 47490.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702985.4579 EKtot = 194261.8463 EPtot = -897247.3042 BOND = 9871.3489 ANGLE = 26230.6284 DIHED = 38010.2961 1-4 NB = 12693.8368 1-4 EEL = 163101.1666 VDWAALS = 88578.2650 EELEC = -1235732.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 47491.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702984.9109 EKtot = 193864.7429 EPtot = -896849.6537 BOND = 10023.0737 ANGLE = 26168.4184 DIHED = 38021.3894 1-4 NB = 12607.3619 1-4 EEL = 163142.3083 VDWAALS = 88586.1422 EELEC = -1235398.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 47492.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702986.1528 EKtot = 193925.2251 EPtot = -896911.3780 BOND = 9835.7315 ANGLE = 26078.5115 DIHED = 38071.8892 1-4 NB = 12571.8050 1-4 EEL = 163024.9471 VDWAALS = 87589.9409 EELEC = -1234084.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 47493.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702985.3824 EKtot = 194088.9557 EPtot = -897074.3381 BOND = 9789.3930 ANGLE = 26481.7589 DIHED = 37897.6698 1-4 NB = 12626.8498 1-4 EEL = 162791.0810 VDWAALS = 88540.5907 EELEC = -1235201.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 47494.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702985.8036 EKtot = 194124.6869 EPtot = -897110.4905 BOND = 9846.4207 ANGLE = 26195.2071 DIHED = 37891.6417 1-4 NB = 12715.3113 1-4 EEL = 163293.1232 VDWAALS = 88127.8762 EELEC = -1235180.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 47495.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702981.8779 EKtot = 193541.7880 EPtot = -896523.6659 BOND = 9982.8585 ANGLE = 26181.3404 DIHED = 37943.6808 1-4 NB = 12645.4943 1-4 EEL = 163188.6557 VDWAALS = 88325.4289 EELEC = -1234791.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 47496.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702988.8789 EKtot = 193768.1002 EPtot = -896756.9791 BOND = 9876.8974 ANGLE = 26088.8782 DIHED = 37844.1939 1-4 NB = 12614.5050 1-4 EEL = 163121.0813 VDWAALS = 88353.9938 EELEC = -1234656.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 47497.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702982.0035 EKtot = 193507.8137 EPtot = -896489.8173 BOND = 10045.3747 ANGLE = 26233.8072 DIHED = 37869.7676 1-4 NB = 12646.7287 1-4 EEL = 162974.8751 VDWAALS = 87961.6221 EELEC = -1234221.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 47498.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702985.3765 EKtot = 193949.0060 EPtot = -896934.3825 BOND = 9869.7565 ANGLE = 26189.4703 DIHED = 37930.3267 1-4 NB = 12632.6913 1-4 EEL = 163085.5089 VDWAALS = 87155.8114 EELEC = -1233797.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 47499.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -702986.7866 EKtot = 194194.0818 EPtot = -897180.8684 BOND = 9962.5249 ANGLE = 26008.3775 DIHED = 37942.0205 1-4 NB = 12634.2394 1-4 EEL = 163021.8091 VDWAALS = 87525.6924 EELEC = -1234275.5321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 47500.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702983.3342 EKtot = 194172.5463 EPtot = -897155.8805 BOND = 9918.6214 ANGLE = 26175.3289 DIHED = 37935.6674 1-4 NB = 12610.2196 1-4 EEL = 162949.0818 VDWAALS = 87833.2352 EELEC = -1234578.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 47501.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702986.0013 EKtot = 193988.0424 EPtot = -896974.0437 BOND = 10079.0706 ANGLE = 26180.6417 DIHED = 37947.9988 1-4 NB = 12597.2712 1-4 EEL = 163072.8036 VDWAALS = 87446.3848 EELEC = -1234298.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 47502.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702982.1811 EKtot = 193669.7736 EPtot = -896651.9547 BOND = 9977.3892 ANGLE = 26153.4665 DIHED = 37986.9291 1-4 NB = 12592.0397 1-4 EEL = 163024.0642 VDWAALS = 88203.2857 EELEC = -1234589.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 47503.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -702983.9731 EKtot = 194351.8790 EPtot = -897335.8521 BOND = 9980.8671 ANGLE = 26041.9243 DIHED = 37932.2899 1-4 NB = 12622.0673 1-4 EEL = 163082.7821 VDWAALS = 88126.2270 EELEC = -1235122.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 47504.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702989.4746 EKtot = 194037.8649 EPtot = -897027.3395 BOND = 9941.0097 ANGLE = 26230.6641 DIHED = 37922.3975 1-4 NB = 12637.3905 1-4 EEL = 162935.2156 VDWAALS = 87904.7250 EELEC = -1234598.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 47505.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702984.2128 EKtot = 193513.6289 EPtot = -896497.8416 BOND = 9965.6732 ANGLE = 26254.5992 DIHED = 38028.5773 1-4 NB = 12577.0781 1-4 EEL = 162860.9164 VDWAALS = 88468.7555 EELEC = -1234653.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 47506.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702982.6161 EKtot = 193329.3407 EPtot = -896311.9568 BOND = 10119.5860 ANGLE = 26226.1065 DIHED = 37963.0243 1-4 NB = 12628.9642 1-4 EEL = 162935.5652 VDWAALS = 87839.2624 EELEC = -1234024.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 47507.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -702985.0986 EKtot = 194320.3222 EPtot = -897305.4207 BOND = 9834.1070 ANGLE = 26367.4107 DIHED = 37899.7335 1-4 NB = 12621.1002 1-4 EEL = 162904.4571 VDWAALS = 88526.5482 EELEC = -1235458.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 47508.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702983.2125 EKtot = 193572.5971 EPtot = -896555.8095 BOND = 9922.7561 ANGLE = 26266.0560 DIHED = 38051.6845 1-4 NB = 12596.4362 1-4 EEL = 163215.6985 VDWAALS = 88045.7309 EELEC = -1234654.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 47509.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702986.2734 EKtot = 193743.0562 EPtot = -896729.3296 BOND = 9809.7875 ANGLE = 26335.8400 DIHED = 37994.2310 1-4 NB = 12631.6926 1-4 EEL = 162949.2552 VDWAALS = 87875.8989 EELEC = -1234326.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 47510.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702984.0052 EKtot = 193432.4762 EPtot = -896416.4815 BOND = 9797.5616 ANGLE = 26282.0740 DIHED = 38009.3513 1-4 NB = 12629.0893 1-4 EEL = 162932.1707 VDWAALS = 87347.5296 EELEC = -1233414.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 47511.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702984.7471 EKtot = 193773.9121 EPtot = -896758.6592 BOND = 9937.6121 ANGLE = 26153.5591 DIHED = 38006.5063 1-4 NB = 12689.2849 1-4 EEL = 163084.9302 VDWAALS = 88125.0745 EELEC = -1234755.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 47512.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702983.5396 EKtot = 193587.6710 EPtot = -896571.2106 BOND = 9932.9997 ANGLE = 26099.7967 DIHED = 38013.3260 1-4 NB = 12659.1317 1-4 EEL = 163252.2078 VDWAALS = 87853.8610 EELEC = -1234382.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 47513.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702987.1216 EKtot = 193824.9939 EPtot = -896812.1155 BOND = 9952.2822 ANGLE = 26277.2085 DIHED = 37923.2161 1-4 NB = 12620.9697 1-4 EEL = 163148.2647 VDWAALS = 87831.1979 EELEC = -1234565.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 47514.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702989.2024 EKtot = 193995.4999 EPtot = -896984.7023 BOND = 9966.9591 ANGLE = 26136.9335 DIHED = 38015.3815 1-4 NB = 12595.1190 1-4 EEL = 163177.4989 VDWAALS = 87572.2651 EELEC = -1234448.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 47515.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702985.6801 EKtot = 193486.6948 EPtot = -896472.3749 BOND = 10021.4637 ANGLE = 26296.8456 DIHED = 38027.7768 1-4 NB = 12620.2587 1-4 EEL = 162881.7426 VDWAALS = 88021.2969 EELEC = -1234341.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 47516.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702985.0704 EKtot = 194007.0841 EPtot = -896992.1545 BOND = 9909.6525 ANGLE = 26265.0718 DIHED = 38027.9687 1-4 NB = 12619.1506 1-4 EEL = 163008.1948 VDWAALS = 87655.7231 EELEC = -1234477.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 47517.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702985.9575 EKtot = 193658.1260 EPtot = -896644.0835 BOND = 9981.1085 ANGLE = 26327.2071 DIHED = 37918.7761 1-4 NB = 12618.5678 1-4 EEL = 163194.9999 VDWAALS = 88477.8350 EELEC = -1235162.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 47518.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702984.6238 EKtot = 193747.1525 EPtot = -896731.7763 BOND = 9991.8081 ANGLE = 26243.9436 DIHED = 37918.9946 1-4 NB = 12671.9994 1-4 EEL = 163214.0816 VDWAALS = 88614.3617 EELEC = -1235386.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 47519.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702984.2560 EKtot = 193873.1864 EPtot = -896857.4425 BOND = 10045.2867 ANGLE = 26248.5817 DIHED = 37850.4161 1-4 NB = 12635.0433 1-4 EEL = 163160.9484 VDWAALS = 87214.0094 EELEC = -1234011.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 47520.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702982.8743 EKtot = 193884.5097 EPtot = -896867.3840 BOND = 9956.0803 ANGLE = 26330.0729 DIHED = 37956.3414 1-4 NB = 12631.2241 1-4 EEL = 163070.2210 VDWAALS = 88479.3644 EELEC = -1235290.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 47521.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702985.7721 EKtot = 193642.2972 EPtot = -896628.0692 BOND = 9867.2777 ANGLE = 26403.3733 DIHED = 37984.7275 1-4 NB = 12625.8084 1-4 EEL = 163217.6793 VDWAALS = 87872.3984 EELEC = -1234599.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 47522.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702984.4990 EKtot = 194051.9467 EPtot = -897036.4457 BOND = 10005.1006 ANGLE = 26214.2750 DIHED = 38092.5713 1-4 NB = 12674.8429 1-4 EEL = 163087.8662 VDWAALS = 88200.6461 EELEC = -1235311.7477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 47523.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702981.8755 EKtot = 193686.3008 EPtot = -896668.1762 BOND = 9896.9571 ANGLE = 26264.1980 DIHED = 37951.1562 1-4 NB = 12664.2591 1-4 EEL = 163112.5878 VDWAALS = 86920.4060 EELEC = -1233477.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 47524.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702986.2410 EKtot = 193454.4708 EPtot = -896440.7118 BOND = 9797.1247 ANGLE = 26500.3379 DIHED = 38008.0734 1-4 NB = 12574.9124 1-4 EEL = 163032.2479 VDWAALS = 87494.6986 EELEC = -1233848.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 47525.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702985.6738 EKtot = 194008.8634 EPtot = -896994.5372 BOND = 9962.9777 ANGLE = 26232.7830 DIHED = 38039.6147 1-4 NB = 12587.0198 1-4 EEL = 162948.0283 VDWAALS = 89054.2316 EELEC = -1235819.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 47526.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702985.4019 EKtot = 193457.0201 EPtot = -896442.4220 BOND = 9878.9079 ANGLE = 26258.5556 DIHED = 38051.9591 1-4 NB = 12675.1387 1-4 EEL = 163041.8083 VDWAALS = 88627.3812 EELEC = -1234976.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 47527.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702987.0394 EKtot = 193688.1751 EPtot = -896675.2145 BOND = 9998.8005 ANGLE = 26240.2447 DIHED = 37935.8097 1-4 NB = 12569.2173 1-4 EEL = 163226.9274 VDWAALS = 87583.9141 EELEC = -1234230.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 47528.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702986.6825 EKtot = 194089.4114 EPtot = -897076.0939 BOND = 10015.8270 ANGLE = 26167.6767 DIHED = 37926.1374 1-4 NB = 12578.2851 1-4 EEL = 162951.7012 VDWAALS = 88134.7925 EELEC = -1234850.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 47529.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702983.9895 EKtot = 193565.2199 EPtot = -896549.2093 BOND = 10006.0050 ANGLE = 26274.6676 DIHED = 38035.3685 1-4 NB = 12592.1717 1-4 EEL = 163052.4743 VDWAALS = 87929.1398 EELEC = -1234439.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 47530.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702983.4983 EKtot = 193449.0714 EPtot = -896432.5697 BOND = 10016.5509 ANGLE = 26210.3629 DIHED = 37963.5385 1-4 NB = 12662.7284 1-4 EEL = 163308.4170 VDWAALS = 87481.5296 EELEC = -1234075.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 47531.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702982.2860 EKtot = 193301.5544 EPtot = -896283.8404 BOND = 10008.6677 ANGLE = 26299.6653 DIHED = 37981.6363 1-4 NB = 12674.1718 1-4 EEL = 163225.3617 VDWAALS = 87845.8522 EELEC = -1234319.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 47532.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702986.5215 EKtot = 193690.1802 EPtot = -896676.7017 BOND = 9871.7462 ANGLE = 26346.7615 DIHED = 37994.4426 1-4 NB = 12646.7405 1-4 EEL = 163283.2789 VDWAALS = 88163.6526 EELEC = -1234983.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 47533.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702989.3665 EKtot = 193568.1127 EPtot = -896557.4792 BOND = 9696.1753 ANGLE = 26319.3447 DIHED = 38043.0752 1-4 NB = 12633.2910 1-4 EEL = 163063.1053 VDWAALS = 87955.9960 EELEC = -1234268.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 47534.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702986.9731 EKtot = 193698.5913 EPtot = -896685.5644 BOND = 9889.8999 ANGLE = 26428.9780 DIHED = 38001.6183 1-4 NB = 12523.7670 1-4 EEL = 162913.1760 VDWAALS = 88338.6191 EELEC = -1234781.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 47535.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702985.6296 EKtot = 194001.3580 EPtot = -896986.9875 BOND = 9888.2420 ANGLE = 26279.5866 DIHED = 38026.1124 1-4 NB = 12639.7033 1-4 EEL = 163163.9078 VDWAALS = 87977.7755 EELEC = -1234962.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 47536.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702984.4349 EKtot = 193750.4265 EPtot = -896734.8614 BOND = 9897.0034 ANGLE = 26290.7648 DIHED = 38120.5688 1-4 NB = 12554.4576 1-4 EEL = 163328.4244 VDWAALS = 88268.1870 EELEC = -1235194.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 47537.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702984.9889 EKtot = 193571.5387 EPtot = -896556.5275 BOND = 9916.9609 ANGLE = 26357.9119 DIHED = 38063.3886 1-4 NB = 12698.1459 1-4 EEL = 163077.4369 VDWAALS = 88297.3168 EELEC = -1234967.6887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 47538.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702982.7339 EKtot = 193550.5708 EPtot = -896533.3047 BOND = 9912.8430 ANGLE = 26340.2748 DIHED = 37972.9306 1-4 NB = 12632.4521 1-4 EEL = 163052.2877 VDWAALS = 87697.6900 EELEC = -1234141.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 47539.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702981.3159 EKtot = 193546.3888 EPtot = -896527.7048 BOND = 9994.7623 ANGLE = 26291.2258 DIHED = 37994.5171 1-4 NB = 12555.2716 1-4 EEL = 163021.6793 VDWAALS = 88494.4537 EELEC = -1234879.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 47540.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702987.8598 EKtot = 193850.4819 EPtot = -896838.3417 BOND = 9853.4909 ANGLE = 26290.2709 DIHED = 37893.5229 1-4 NB = 12527.5745 1-4 EEL = 162984.2659 VDWAALS = 87482.8404 EELEC = -1233870.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 47541.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702983.9065 EKtot = 193395.1465 EPtot = -896379.0530 BOND = 9923.5526 ANGLE = 26344.3642 DIHED = 37840.3715 1-4 NB = 12595.3432 1-4 EEL = 163034.2931 VDWAALS = 88177.8157 EELEC = -1234294.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 47542.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702984.3838 EKtot = 193814.3893 EPtot = -896798.7731 BOND = 9884.7265 ANGLE = 26061.8970 DIHED = 37946.2511 1-4 NB = 12600.0103 1-4 EEL = 162987.0464 VDWAALS = 87203.4959 EELEC = -1233482.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 47543.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702986.2469 EKtot = 194126.1039 EPtot = -897112.3507 BOND = 9904.0237 ANGLE = 26041.4387 DIHED = 37893.5937 1-4 NB = 12636.2336 1-4 EEL = 163012.5998 VDWAALS = 88085.2023 EELEC = -1234685.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 47544.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702984.6076 EKtot = 193473.1345 EPtot = -896457.7421 BOND = 9973.0761 ANGLE = 26064.8089 DIHED = 37914.7188 1-4 NB = 12578.4493 1-4 EEL = 163039.7725 VDWAALS = 87546.4314 EELEC = -1233574.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 47545.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702985.3275 EKtot = 194049.3000 EPtot = -897034.6275 BOND = 9863.7798 ANGLE = 26024.4306 DIHED = 37966.3164 1-4 NB = 12581.1543 1-4 EEL = 162974.9777 VDWAALS = 88603.3542 EELEC = -1235048.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 47546.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702982.1168 EKtot = 193525.1891 EPtot = -896507.3059 BOND = 9857.9350 ANGLE = 26376.9693 DIHED = 38027.2999 1-4 NB = 12640.0847 1-4 EEL = 162962.5707 VDWAALS = 88224.8880 EELEC = -1234597.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 47547.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702985.7681 EKtot = 194187.7336 EPtot = -897173.5017 BOND = 9891.6004 ANGLE = 26139.3228 DIHED = 37899.7980 1-4 NB = 12586.1204 1-4 EEL = 163093.0130 VDWAALS = 87979.2701 EELEC = -1234762.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 47548.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702989.4951 EKtot = 193803.6905 EPtot = -896793.1856 BOND = 9891.4692 ANGLE = 26157.8868 DIHED = 37940.7945 1-4 NB = 12633.6367 1-4 EEL = 163115.2249 VDWAALS = 88682.7455 EELEC = -1235214.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 47549.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702986.2791 EKtot = 193816.1568 EPtot = -896802.4359 BOND = 9935.1580 ANGLE = 26150.0402 DIHED = 37903.9375 1-4 NB = 12579.3700 1-4 EEL = 163032.7648 VDWAALS = 87562.6079 EELEC = -1233966.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 47550.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702984.8477 EKtot = 194171.3076 EPtot = -897156.1552 BOND = 9974.9057 ANGLE = 26117.8836 DIHED = 37986.6482 1-4 NB = 12590.5834 1-4 EEL = 162990.5457 VDWAALS = 88057.0751 EELEC = -1234873.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 47551.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702985.9398 EKtot = 193699.5431 EPtot = -896685.4829 BOND = 10038.2090 ANGLE = 26014.5426 DIHED = 38017.3561 1-4 NB = 12562.8471 1-4 EEL = 163047.9940 VDWAALS = 88030.7827 EELEC = -1234397.2143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 47552.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702983.3241 EKtot = 193882.4841 EPtot = -896865.8082 BOND = 9884.3190 ANGLE = 26247.2160 DIHED = 37974.3678 1-4 NB = 12605.9947 1-4 EEL = 163005.2814 VDWAALS = 87289.1153 EELEC = -1233872.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 47553.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702986.7660 EKtot = 194177.4045 EPtot = -897164.1705 BOND = 10055.8259 ANGLE = 26056.2038 DIHED = 37854.2892 1-4 NB = 12506.7213 1-4 EEL = 163116.2420 VDWAALS = 87833.5719 EELEC = -1234587.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 47554.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -702984.4924 EKtot = 193245.1111 EPtot = -896229.6035 BOND = 9946.1749 ANGLE = 26206.4664 DIHED = 37929.9235 1-4 NB = 12546.8336 1-4 EEL = 163149.6888 VDWAALS = 87628.9711 EELEC = -1233637.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 47555.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702982.7647 EKtot = 193400.1870 EPtot = -896382.9517 BOND = 9960.6198 ANGLE = 26122.6180 DIHED = 37888.4101 1-4 NB = 12546.7903 1-4 EEL = 163123.6203 VDWAALS = 87297.1114 EELEC = -1233322.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 47556.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702985.4121 EKtot = 194068.1572 EPtot = -897053.5693 BOND = 9831.6554 ANGLE = 26251.2058 DIHED = 38000.3919 1-4 NB = 12715.3897 1-4 EEL = 163396.5525 VDWAALS = 87832.5114 EELEC = -1235081.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 47557.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702982.1979 EKtot = 193213.7758 EPtot = -896195.9736 BOND = 9976.6366 ANGLE = 26332.0193 DIHED = 38027.0499 1-4 NB = 12678.2344 1-4 EEL = 163090.5409 VDWAALS = 87655.4513 EELEC = -1233955.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 47558.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702984.7391 EKtot = 193561.9486 EPtot = -896546.6877 BOND = 9900.5347 ANGLE = 26378.2301 DIHED = 37991.9890 1-4 NB = 12583.2286 1-4 EEL = 163091.8484 VDWAALS = 88585.2726 EELEC = -1235077.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 47559.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702984.5003 EKtot = 193608.6628 EPtot = -896593.1631 BOND = 9997.8061 ANGLE = 26178.6344 DIHED = 38135.3722 1-4 NB = 12517.9719 1-4 EEL = 163166.0019 VDWAALS = 88971.5737 EELEC = -1235560.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 47560.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702987.0353 EKtot = 193456.9275 EPtot = -896443.9628 BOND = 9974.1478 ANGLE = 26218.5361 DIHED = 38021.4709 1-4 NB = 12678.4876 1-4 EEL = 163305.5279 VDWAALS = 87909.5561 EELEC = -1234551.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 47561.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702983.6650 EKtot = 193480.5791 EPtot = -896464.2441 BOND = 10024.8943 ANGLE = 26227.3807 DIHED = 37959.9940 1-4 NB = 12585.9095 1-4 EEL = 163080.9892 VDWAALS = 88084.0553 EELEC = -1234427.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 47562.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702984.9674 EKtot = 193746.4637 EPtot = -896731.4311 BOND = 10040.3156 ANGLE = 26324.5707 DIHED = 37969.6937 1-4 NB = 12587.4955 1-4 EEL = 163099.6809 VDWAALS = 87991.4537 EELEC = -1234744.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 47563.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702984.5280 EKtot = 193812.0037 EPtot = -896796.5317 BOND = 9868.4628 ANGLE = 26481.6232 DIHED = 37998.3370 1-4 NB = 12610.0565 1-4 EEL = 163015.6088 VDWAALS = 87874.6553 EELEC = -1234645.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 47564.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702987.7714 EKtot = 193630.7916 EPtot = -896618.5631 BOND = 9889.3726 ANGLE = 26440.6325 DIHED = 38029.9866 1-4 NB = 12613.9451 1-4 EEL = 163208.6346 VDWAALS = 88430.5383 EELEC = -1235231.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 47565.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702985.6336 EKtot = 193984.5168 EPtot = -896970.1503 BOND = 9965.3509 ANGLE = 26406.2704 DIHED = 37992.2533 1-4 NB = 12571.7988 1-4 EEL = 163353.5137 VDWAALS = 87562.6594 EELEC = -1234821.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 47566.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702984.6377 EKtot = 194016.0307 EPtot = -897000.6685 BOND = 9940.2343 ANGLE = 26350.5776 DIHED = 37886.6816 1-4 NB = 12624.4172 1-4 EEL = 163155.8691 VDWAALS = 88287.8439 EELEC = -1235246.2921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 47567.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702987.1300 EKtot = 193714.7917 EPtot = -896701.9217 BOND = 9934.5544 ANGLE = 26201.1363 DIHED = 38144.4466 1-4 NB = 12595.3455 1-4 EEL = 163236.9218 VDWAALS = 88127.4793 EELEC = -1234941.8056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 47568.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702987.1865 EKtot = 193723.3064 EPtot = -896710.4930 BOND = 9942.8865 ANGLE = 26383.1179 DIHED = 38002.2290 1-4 NB = 12589.4200 1-4 EEL = 163158.1827 VDWAALS = 87367.5985 EELEC = -1234153.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 47569.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702986.1549 EKtot = 193510.7369 EPtot = -896496.8919 BOND = 9839.3273 ANGLE = 26398.3065 DIHED = 37989.0944 1-4 NB = 12666.5487 1-4 EEL = 163289.1125 VDWAALS = 87602.8556 EELEC = -1234282.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 47570.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702985.5505 EKtot = 193671.1797 EPtot = -896656.7302 BOND = 9953.1339 ANGLE = 26157.2119 DIHED = 37946.3343 1-4 NB = 12670.2675 1-4 EEL = 163263.5499 VDWAALS = 87948.9462 EELEC = -1234596.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 47571.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702982.4489 EKtot = 193708.4778 EPtot = -896690.9267 BOND = 9874.8685 ANGLE = 26576.3582 DIHED = 37968.9835 1-4 NB = 12632.7270 1-4 EEL = 163170.3093 VDWAALS = 87696.7128 EELEC = -1234610.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 47572.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702984.8928 EKtot = 193998.0577 EPtot = -896982.9505 BOND = 9882.8537 ANGLE = 26449.7968 DIHED = 38065.7357 1-4 NB = 12616.0289 1-4 EEL = 163181.8926 VDWAALS = 88318.5155 EELEC = -1235497.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 47573.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702983.2710 EKtot = 193632.3217 EPtot = -896615.5927 BOND = 9829.6322 ANGLE = 26521.1076 DIHED = 38038.0224 1-4 NB = 12641.7406 1-4 EEL = 163128.6271 VDWAALS = 88087.3787 EELEC = -1234862.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 47574.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702984.2321 EKtot = 193807.5227 EPtot = -896791.7548 BOND = 9984.1835 ANGLE = 26529.3919 DIHED = 37937.5633 1-4 NB = 12611.7414 1-4 EEL = 163168.3070 VDWAALS = 87900.0065 EELEC = -1234922.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 47575.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702983.8908 EKtot = 193539.1037 EPtot = -896522.9945 BOND = 9937.5457 ANGLE = 26389.2972 DIHED = 38144.5111 1-4 NB = 12761.7196 1-4 EEL = 163223.5779 VDWAALS = 88877.4422 EELEC = -1235857.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 47576.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702983.4890 EKtot = 193610.1233 EPtot = -896593.6124 BOND = 9970.1185 ANGLE = 26266.0388 DIHED = 38055.2376 1-4 NB = 12635.9738 1-4 EEL = 163001.4623 VDWAALS = 87863.6000 EELEC = -1234386.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 47577.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -702986.1569 EKtot = 194398.2315 EPtot = -897384.3884 BOND = 9873.0924 ANGLE = 26355.9934 DIHED = 38045.5587 1-4 NB = 12585.6992 1-4 EEL = 163262.8301 VDWAALS = 87348.9664 EELEC = -1234856.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 47578.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702983.1099 EKtot = 193290.9497 EPtot = -896274.0597 BOND = 10033.2723 ANGLE = 26341.8982 DIHED = 38052.0207 1-4 NB = 12675.9201 1-4 EEL = 163247.2255 VDWAALS = 87210.3686 EELEC = -1233834.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 47579.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702985.8664 EKtot = 193804.0093 EPtot = -896789.8756 BOND = 9855.7407 ANGLE = 26426.9033 DIHED = 38035.7870 1-4 NB = 12657.6983 1-4 EEL = 163184.7592 VDWAALS = 88602.3728 EELEC = -1235553.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 47580.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702984.8980 EKtot = 194052.2194 EPtot = -897037.1174 BOND = 9857.6982 ANGLE = 26242.6832 DIHED = 38136.8299 1-4 NB = 12505.4521 1-4 EEL = 163047.4067 VDWAALS = 87903.2920 EELEC = -1234730.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 47581.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702982.3112 EKtot = 193820.9100 EPtot = -896803.2213 BOND = 9939.0596 ANGLE = 26210.7672 DIHED = 37968.6128 1-4 NB = 12647.1535 1-4 EEL = 163272.7956 VDWAALS = 88273.3437 EELEC = -1235114.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 47582.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702981.3935 EKtot = 193787.4626 EPtot = -896768.8561 BOND = 10027.6123 ANGLE = 26375.4130 DIHED = 38014.8361 1-4 NB = 12633.0328 1-4 EEL = 163161.3469 VDWAALS = 88018.0962 EELEC = -1234999.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 47583.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702985.1750 EKtot = 193815.7431 EPtot = -896800.9180 BOND = 9941.6851 ANGLE = 26282.4093 DIHED = 37948.9520 1-4 NB = 12638.0859 1-4 EEL = 163250.4923 VDWAALS = 88184.5622 EELEC = -1235047.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 47584.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702982.3741 EKtot = 193339.1409 EPtot = -896321.5150 BOND = 9925.6069 ANGLE = 26265.7878 DIHED = 37964.5205 1-4 NB = 12716.7677 1-4 EEL = 163333.6992 VDWAALS = 88320.2147 EELEC = -1234848.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 47585.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702982.9715 EKtot = 194216.8408 EPtot = -897199.8123 BOND = 9810.5187 ANGLE = 26485.5349 DIHED = 37973.4725 1-4 NB = 12659.1877 1-4 EEL = 163235.1431 VDWAALS = 87595.6252 EELEC = -1234959.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 47586.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702983.5626 EKtot = 193679.2086 EPtot = -896662.7712 BOND = 9974.8051 ANGLE = 26379.7506 DIHED = 37984.5899 1-4 NB = 12630.3342 1-4 EEL = 162959.2052 VDWAALS = 87930.9929 EELEC = -1234522.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 47587.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702983.9518 EKtot = 193680.9178 EPtot = -896664.8696 BOND = 9803.8946 ANGLE = 26365.2695 DIHED = 37906.2372 1-4 NB = 12669.5402 1-4 EEL = 163339.2294 VDWAALS = 88649.4653 EELEC = -1235398.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 47588.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702987.1078 EKtot = 193950.4587 EPtot = -896937.5665 BOND = 10000.1641 ANGLE = 26306.5886 DIHED = 37946.8098 1-4 NB = 12604.0418 1-4 EEL = 163093.7825 VDWAALS = 87496.9001 EELEC = -1234385.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 47589.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702988.3057 EKtot = 193841.5024 EPtot = -896829.8081 BOND = 9840.4186 ANGLE = 26211.6550 DIHED = 37997.0519 1-4 NB = 12712.0935 1-4 EEL = 163181.6334 VDWAALS = 88087.7296 EELEC = -1234860.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 47590.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702984.2854 EKtot = 193781.2642 EPtot = -896765.5495 BOND = 9877.5256 ANGLE = 26204.2571 DIHED = 37947.9016 1-4 NB = 12631.8117 1-4 EEL = 162984.6949 VDWAALS = 88237.9231 EELEC = -1234649.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 47591.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702983.8582 EKtot = 193488.2025 EPtot = -896472.0607 BOND = 9940.4454 ANGLE = 26352.3717 DIHED = 37804.1754 1-4 NB = 12611.4466 1-4 EEL = 163019.0955 VDWAALS = 87684.5063 EELEC = -1233884.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 47592.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702986.5165 EKtot = 193703.2413 EPtot = -896689.7578 BOND = 9988.0518 ANGLE = 26241.9165 DIHED = 37870.6091 1-4 NB = 12605.2752 1-4 EEL = 163092.4427 VDWAALS = 88152.7153 EELEC = -1234640.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 47593.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702985.9016 EKtot = 193613.9236 EPtot = -896599.8252 BOND = 9900.4876 ANGLE = 26195.0916 DIHED = 37924.8206 1-4 NB = 12566.3341 1-4 EEL = 163121.2132 VDWAALS = 88014.2311 EELEC = -1234322.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 47594.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702983.8600 EKtot = 193577.0647 EPtot = -896560.9247 BOND = 9969.5041 ANGLE = 26215.5870 DIHED = 38013.3683 1-4 NB = 12656.0653 1-4 EEL = 163293.8460 VDWAALS = 87722.7758 EELEC = -1234432.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 47595.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702987.9679 EKtot = 193581.8919 EPtot = -896569.8599 BOND = 9860.0002 ANGLE = 26148.0773 DIHED = 38040.1583 1-4 NB = 12752.8539 1-4 EEL = 163190.2919 VDWAALS = 88077.1266 EELEC = -1234638.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 47596.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702983.9590 EKtot = 194057.6528 EPtot = -897041.6117 BOND = 9934.7009 ANGLE = 26224.4892 DIHED = 38014.4615 1-4 NB = 12577.2064 1-4 EEL = 163047.7237 VDWAALS = 89005.7465 EELEC = -1235845.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 47597.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702983.2393 EKtot = 193495.9602 EPtot = -896479.1995 BOND = 9943.6677 ANGLE = 26355.8964 DIHED = 37895.7130 1-4 NB = 12624.4465 1-4 EEL = 163043.9904 VDWAALS = 88088.6850 EELEC = -1234431.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 47598.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702983.3620 EKtot = 193742.9843 EPtot = -896726.3464 BOND = 9814.0673 ANGLE = 26195.7281 DIHED = 38025.7452 1-4 NB = 12707.5622 1-4 EEL = 163041.9147 VDWAALS = 87758.5904 EELEC = -1234269.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 47599.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702984.5120 EKtot = 193788.3788 EPtot = -896772.8908 BOND = 9960.0757 ANGLE = 26247.6518 DIHED = 38001.7260 1-4 NB = 12696.9383 1-4 EEL = 162986.4497 VDWAALS = 87498.3453 EELEC = -1234164.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 47600.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702984.3904 EKtot = 193613.7400 EPtot = -896598.1305 BOND = 9805.5512 ANGLE = 26116.7773 DIHED = 37947.2372 1-4 NB = 12645.8780 1-4 EEL = 163017.2088 VDWAALS = 87331.1891 EELEC = -1233461.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 47601.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702984.9173 EKtot = 193821.4446 EPtot = -896806.3619 BOND = 9791.1070 ANGLE = 26367.3656 DIHED = 37870.9396 1-4 NB = 12574.3633 1-4 EEL = 163088.8907 VDWAALS = 87584.0107 EELEC = -1234083.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 47602.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702984.2689 EKtot = 193478.3897 EPtot = -896462.6586 BOND = 9914.4244 ANGLE = 26444.0031 DIHED = 37952.9506 1-4 NB = 12614.9726 1-4 EEL = 162984.2534 VDWAALS = 87807.3208 EELEC = -1234180.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 47603.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702981.2889 EKtot = 193640.7502 EPtot = -896622.0391 BOND = 9988.9573 ANGLE = 26235.4453 DIHED = 37923.7710 1-4 NB = 12591.7374 1-4 EEL = 163144.2498 VDWAALS = 87500.1504 EELEC = -1234006.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 47604.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702982.9915 EKtot = 193957.1265 EPtot = -896940.1180 BOND = 9747.2698 ANGLE = 26381.5492 DIHED = 38035.9920 1-4 NB = 12668.1786 1-4 EEL = 163105.7919 VDWAALS = 87484.4614 EELEC = -1234363.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 47605.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702986.1263 EKtot = 193327.3474 EPtot = -896313.4737 BOND = 9910.2037 ANGLE = 26416.4968 DIHED = 37912.9136 1-4 NB = 12635.5962 1-4 EEL = 163154.2798 VDWAALS = 87863.8949 EELEC = -1234206.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 47606.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702982.5075 EKtot = 193452.3026 EPtot = -896434.8101 BOND = 9913.3559 ANGLE = 26118.0912 DIHED = 37899.4812 1-4 NB = 12586.1547 1-4 EEL = 163110.6386 VDWAALS = 87100.4899 EELEC = -1233163.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 47607.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702980.1003 EKtot = 193800.2655 EPtot = -896780.3658 BOND = 9959.7500 ANGLE = 26213.6379 DIHED = 37933.7689 1-4 NB = 12578.6160 1-4 EEL = 163109.5614 VDWAALS = 88618.3889 EELEC = -1235194.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 47608.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702983.8429 EKtot = 193817.6476 EPtot = -896801.4905 BOND = 9795.0578 ANGLE = 26285.9301 DIHED = 38064.4611 1-4 NB = 12617.5060 1-4 EEL = 163103.5020 VDWAALS = 88614.2867 EELEC = -1235282.2342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 47609.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702981.8796 EKtot = 193618.8111 EPtot = -896600.6908 BOND = 9830.6642 ANGLE = 26391.0906 DIHED = 38034.1207 1-4 NB = 12658.6169 1-4 EEL = 163262.7552 VDWAALS = 87655.4590 EELEC = -1234433.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 47610.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702986.3675 EKtot = 193905.5259 EPtot = -896891.8934 BOND = 9928.7534 ANGLE = 26271.3613 DIHED = 37950.9774 1-4 NB = 12564.3782 1-4 EEL = 162920.8734 VDWAALS = 86982.1531 EELEC = -1233510.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 47611.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702988.8921 EKtot = 193746.1422 EPtot = -896735.0344 BOND = 9928.6659 ANGLE = 26222.9862 DIHED = 38027.6053 1-4 NB = 12572.4359 1-4 EEL = 163089.9952 VDWAALS = 88585.6071 EELEC = -1235162.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 47612.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702985.9589 EKtot = 193632.7593 EPtot = -896618.7182 BOND = 9899.1861 ANGLE = 26184.4689 DIHED = 37945.1961 1-4 NB = 12621.0483 1-4 EEL = 162997.5139 VDWAALS = 87930.0537 EELEC = -1234196.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 47613.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702983.3455 EKtot = 193998.6741 EPtot = -896982.0196 BOND = 10021.6571 ANGLE = 26179.0355 DIHED = 38029.4283 1-4 NB = 12547.4567 1-4 EEL = 163089.6126 VDWAALS = 88135.8077 EELEC = -1234985.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 47614.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -702982.7100 EKtot = 192875.8689 EPtot = -895858.5789 BOND = 9785.1951 ANGLE = 26255.3245 DIHED = 37983.3076 1-4 NB = 12620.4372 1-4 EEL = 163275.5019 VDWAALS = 88072.7259 EELEC = -1233851.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 47615.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702985.2342 EKtot = 193500.8865 EPtot = -896486.1207 BOND = 9884.3408 ANGLE = 26019.9716 DIHED = 37988.9242 1-4 NB = 12544.7005 1-4 EEL = 163134.8272 VDWAALS = 87736.4134 EELEC = -1233795.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 47616.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702981.2959 EKtot = 193590.1027 EPtot = -896571.3986 BOND = 10034.7149 ANGLE = 26364.1047 DIHED = 38022.9590 1-4 NB = 12566.8286 1-4 EEL = 163125.2370 VDWAALS = 87797.5400 EELEC = -1234482.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 47617.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702983.7471 EKtot = 193383.5153 EPtot = -896367.2624 BOND = 10033.8094 ANGLE = 26148.0848 DIHED = 37941.2720 1-4 NB = 12639.7331 1-4 EEL = 163072.8702 VDWAALS = 87534.3363 EELEC = -1233737.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 47618.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702985.0958 EKtot = 193653.7031 EPtot = -896638.7988 BOND = 9908.4701 ANGLE = 26204.6844 DIHED = 37998.3897 1-4 NB = 12704.3390 1-4 EEL = 163177.6303 VDWAALS = 87822.2383 EELEC = -1234454.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 47619.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702983.1891 EKtot = 193282.1823 EPtot = -896265.3714 BOND = 9974.8688 ANGLE = 26082.3690 DIHED = 37977.0542 1-4 NB = 12591.5542 1-4 EEL = 163108.8228 VDWAALS = 87237.6312 EELEC = -1233237.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 47620.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702983.0932 EKtot = 193674.2292 EPtot = -896657.3223 BOND = 9895.5233 ANGLE = 26091.6755 DIHED = 37914.3054 1-4 NB = 12622.7137 1-4 EEL = 163165.9013 VDWAALS = 88799.3248 EELEC = -1235146.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 47621.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702983.7613 EKtot = 193777.7834 EPtot = -896761.5447 BOND = 9926.6026 ANGLE = 26362.7888 DIHED = 37979.3057 1-4 NB = 12598.8703 1-4 EEL = 163165.3918 VDWAALS = 87809.3066 EELEC = -1234603.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 47622.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702982.8901 EKtot = 193552.2464 EPtot = -896535.1365 BOND = 9925.5956 ANGLE = 26222.7165 DIHED = 38031.2131 1-4 NB = 12647.9235 1-4 EEL = 163214.8430 VDWAALS = 87851.7303 EELEC = -1234429.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 47623.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702985.8148 EKtot = 193897.4786 EPtot = -896883.2934 BOND = 10002.0028 ANGLE = 25982.0772 DIHED = 37929.8839 1-4 NB = 12612.0241 1-4 EEL = 163303.5688 VDWAALS = 87117.6219 EELEC = -1233830.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 47624.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702984.1938 EKtot = 193298.3305 EPtot = -896282.5244 BOND = 10043.8249 ANGLE = 26273.3440 DIHED = 38106.6417 1-4 NB = 12651.4841 1-4 EEL = 163044.9613 VDWAALS = 87656.2807 EELEC = -1234059.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 47625.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702983.0412 EKtot = 193665.1007 EPtot = -896648.1418 BOND = 9930.0834 ANGLE = 26109.9128 DIHED = 38022.1759 1-4 NB = 12626.7200 1-4 EEL = 163133.2484 VDWAALS = 87876.4619 EELEC = -1234346.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 47626.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702985.5262 EKtot = 193758.0576 EPtot = -896743.5838 BOND = 9815.1931 ANGLE = 26038.6855 DIHED = 37992.2826 1-4 NB = 12670.6376 1-4 EEL = 163271.9072 VDWAALS = 88092.9319 EELEC = -1234625.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 47627.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702981.0004 EKtot = 193688.1988 EPtot = -896669.1992 BOND = 9923.6588 ANGLE = 26345.6346 DIHED = 37945.8830 1-4 NB = 12592.6559 1-4 EEL = 163086.3406 VDWAALS = 87362.2986 EELEC = -1233925.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 47628.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702987.1663 EKtot = 193673.5081 EPtot = -896660.6745 BOND = 10027.8173 ANGLE = 26431.0275 DIHED = 37881.5368 1-4 NB = 12518.8068 1-4 EEL = 163172.0190 VDWAALS = 88537.7457 EELEC = -1235229.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 47629.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702986.0244 EKtot = 194149.7204 EPtot = -897135.7448 BOND = 9935.3936 ANGLE = 26079.8327 DIHED = 38020.6449 1-4 NB = 12571.5118 1-4 EEL = 163276.6682 VDWAALS = 88217.8798 EELEC = -1235237.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 47630.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702987.0766 EKtot = 193653.5726 EPtot = -896640.6492 BOND = 9952.5321 ANGLE = 26090.4827 DIHED = 37942.1390 1-4 NB = 12642.9110 1-4 EEL = 163119.8292 VDWAALS = 87982.0203 EELEC = -1234370.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 47631.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702984.2647 EKtot = 193621.3590 EPtot = -896605.6238 BOND = 10097.4839 ANGLE = 26225.2084 DIHED = 38017.0329 1-4 NB = 12598.6902 1-4 EEL = 163133.5519 VDWAALS = 88201.4438 EELEC = -1234879.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 47632.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702985.7123 EKtot = 193783.2338 EPtot = -896768.9461 BOND = 9832.3832 ANGLE = 26220.1997 DIHED = 37972.3528 1-4 NB = 12652.7011 1-4 EEL = 163109.4210 VDWAALS = 87232.9304 EELEC = -1233788.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 47633.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702983.0970 EKtot = 193989.5929 EPtot = -896972.6899 BOND = 9917.4163 ANGLE = 26423.8643 DIHED = 37993.9212 1-4 NB = 12570.0145 1-4 EEL = 163103.1854 VDWAALS = 87901.8718 EELEC = -1234882.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 47634.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702982.7658 EKtot = 193773.0266 EPtot = -896755.7924 BOND = 10133.6110 ANGLE = 26178.1251 DIHED = 38021.1530 1-4 NB = 12610.3326 1-4 EEL = 163130.7983 VDWAALS = 88382.1293 EELEC = -1235211.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 47635.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702984.7880 EKtot = 193742.0010 EPtot = -896726.7890 BOND = 9913.2955 ANGLE = 26120.9024 DIHED = 38073.2757 1-4 NB = 12580.7276 1-4 EEL = 163024.0878 VDWAALS = 88211.0171 EELEC = -1234650.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 47636.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702985.9672 EKtot = 194019.8287 EPtot = -897005.7959 BOND = 9842.0288 ANGLE = 26126.3396 DIHED = 37944.6945 1-4 NB = 12603.4502 1-4 EEL = 163053.8178 VDWAALS = 87758.8602 EELEC = -1234334.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 47637.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702981.0039 EKtot = 193458.3318 EPtot = -896439.3357 BOND = 9843.5087 ANGLE = 26219.2663 DIHED = 38043.8845 1-4 NB = 12561.8303 1-4 EEL = 163146.6188 VDWAALS = 87725.5158 EELEC = -1233979.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 47638.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702986.7250 EKtot = 193830.5366 EPtot = -896817.2616 BOND = 9796.3229 ANGLE = 26070.4860 DIHED = 37982.5988 1-4 NB = 12606.8689 1-4 EEL = 163271.0631 VDWAALS = 88418.2272 EELEC = -1234962.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 47639.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702981.7224 EKtot = 194080.2359 EPtot = -897061.9583 BOND = 9922.7266 ANGLE = 26348.2513 DIHED = 38040.5081 1-4 NB = 12536.7456 1-4 EEL = 163037.8469 VDWAALS = 87965.9901 EELEC = -1234914.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 47640.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702984.9398 EKtot = 193832.1850 EPtot = -896817.1248 BOND = 9922.5912 ANGLE = 26197.3415 DIHED = 37916.4614 1-4 NB = 12681.1794 1-4 EEL = 163084.0576 VDWAALS = 87916.5078 EELEC = -1234535.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 47641.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702985.2115 EKtot = 193350.8831 EPtot = -896336.0945 BOND = 9937.6453 ANGLE = 26170.8643 DIHED = 38060.2057 1-4 NB = 12734.4533 1-4 EEL = 163292.2066 VDWAALS = 87311.7271 EELEC = -1233843.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 47642.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702986.5459 EKtot = 193639.7492 EPtot = -896626.2950 BOND = 10011.4749 ANGLE = 26059.7814 DIHED = 38006.1822 1-4 NB = 12611.5365 1-4 EEL = 163193.1975 VDWAALS = 88461.8906 EELEC = -1234970.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 47643.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702982.3312 EKtot = 194091.7516 EPtot = -897074.0828 BOND = 9977.1359 ANGLE = 26133.9506 DIHED = 37987.4846 1-4 NB = 12664.0469 1-4 EEL = 163102.9177 VDWAALS = 88525.7498 EELEC = -1235465.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 47644.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702982.2745 EKtot = 193689.7075 EPtot = -896671.9820 BOND = 9964.6676 ANGLE = 26198.3246 DIHED = 38004.3094 1-4 NB = 12626.2110 1-4 EEL = 163072.6788 VDWAALS = 87892.5630 EELEC = -1234430.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 47645.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702982.5752 EKtot = 193917.5091 EPtot = -896900.0843 BOND = 9961.7429 ANGLE = 26187.8095 DIHED = 37893.8620 1-4 NB = 12604.3767 1-4 EEL = 163132.5458 VDWAALS = 87958.6030 EELEC = -1234639.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 47646.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702983.5996 EKtot = 193853.2502 EPtot = -896836.8498 BOND = 9989.3436 ANGLE = 26257.8293 DIHED = 38098.4517 1-4 NB = 12640.8810 1-4 EEL = 163022.3178 VDWAALS = 87882.0881 EELEC = -1234727.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 47647.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702981.8151 EKtot = 193620.4744 EPtot = -896602.2895 BOND = 9892.8062 ANGLE = 26337.5103 DIHED = 37969.8436 1-4 NB = 12647.6846 1-4 EEL = 163110.4809 VDWAALS = 88979.8441 EELEC = -1235540.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 47648.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702988.1177 EKtot = 193278.7652 EPtot = -896266.8829 BOND = 9835.0118 ANGLE = 26255.9582 DIHED = 37985.1682 1-4 NB = 12629.6221 1-4 EEL = 163086.5251 VDWAALS = 87737.2833 EELEC = -1233796.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 47649.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702986.0373 EKtot = 193301.2763 EPtot = -896287.3136 BOND = 9915.4074 ANGLE = 26435.0491 DIHED = 38010.0621 1-4 NB = 12530.7054 1-4 EEL = 163076.8732 VDWAALS = 89009.2904 EELEC = -1235264.7012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 47650.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702985.5145 EKtot = 193681.2080 EPtot = -896666.7225 BOND = 9972.1292 ANGLE = 26254.8761 DIHED = 37995.3668 1-4 NB = 12706.5117 1-4 EEL = 162965.0651 VDWAALS = 87734.1387 EELEC = -1234294.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 47651.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702982.4146 EKtot = 193802.9192 EPtot = -896785.3337 BOND = 10008.3844 ANGLE = 26370.1739 DIHED = 37991.2055 1-4 NB = 12722.8733 1-4 EEL = 163274.0863 VDWAALS = 87486.7222 EELEC = -1234638.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 47652.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702981.3191 EKtot = 193610.3756 EPtot = -896591.6946 BOND = 9991.3346 ANGLE = 26345.9285 DIHED = 37983.6848 1-4 NB = 12542.4545 1-4 EEL = 162986.2737 VDWAALS = 88056.0929 EELEC = -1234497.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 47653.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702985.8819 EKtot = 193883.8779 EPtot = -896869.7598 BOND = 9933.3886 ANGLE = 26082.0870 DIHED = 37942.2517 1-4 NB = 12645.1925 1-4 EEL = 163166.2730 VDWAALS = 89007.0023 EELEC = -1235645.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 47654.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702984.4703 EKtot = 193728.8774 EPtot = -896713.3477 BOND = 10070.1181 ANGLE = 26519.7862 DIHED = 37794.9853 1-4 NB = 12573.7279 1-4 EEL = 163228.1572 VDWAALS = 88169.6974 EELEC = -1235069.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 47655.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702985.1552 EKtot = 193943.7219 EPtot = -896928.8771 BOND = 10174.9769 ANGLE = 26170.1529 DIHED = 37902.7450 1-4 NB = 12591.3598 1-4 EEL = 162953.7263 VDWAALS = 87987.5023 EELEC = -1234709.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 47656.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702981.4447 EKtot = 193895.6100 EPtot = -896877.0547 BOND = 10061.6502 ANGLE = 26227.3741 DIHED = 37976.5448 1-4 NB = 12571.9250 1-4 EEL = 162969.6151 VDWAALS = 87827.7459 EELEC = -1234511.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 47657.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702982.4064 EKtot = 194080.3255 EPtot = -897062.7319 BOND = 9904.0094 ANGLE = 26421.5583 DIHED = 37978.6520 1-4 NB = 12602.7964 1-4 EEL = 163125.0214 VDWAALS = 88396.2075 EELEC = -1235490.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 47658.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702982.3197 EKtot = 193687.3353 EPtot = -896669.6550 BOND = 9860.4151 ANGLE = 26239.3413 DIHED = 37990.8019 1-4 NB = 12680.4856 1-4 EEL = 163252.5941 VDWAALS = 88674.0692 EELEC = -1235367.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 47659.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702984.2633 EKtot = 193726.7664 EPtot = -896711.0298 BOND = 10004.4412 ANGLE = 26228.6972 DIHED = 37922.4660 1-4 NB = 12635.2009 1-4 EEL = 163355.8875 VDWAALS = 88083.4378 EELEC = -1234941.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 47660.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702983.3262 EKtot = 193879.3081 EPtot = -896862.6343 BOND = 9968.0280 ANGLE = 26447.1894 DIHED = 38061.7122 1-4 NB = 12558.6863 1-4 EEL = 163095.2615 VDWAALS = 88342.1542 EELEC = -1235335.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 47661.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -702982.5323 EKtot = 193172.7014 EPtot = -896155.2337 BOND = 9855.7285 ANGLE = 26495.2911 DIHED = 38003.9080 1-4 NB = 12688.1406 1-4 EEL = 163406.7010 VDWAALS = 89034.6525 EELEC = -1235639.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 47662.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702983.5904 EKtot = 193517.9437 EPtot = -896501.5341 BOND = 9862.6916 ANGLE = 26232.1109 DIHED = 38052.7016 1-4 NB = 12689.1768 1-4 EEL = 163359.6488 VDWAALS = 87043.0826 EELEC = -1233740.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 47663.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702984.4010 EKtot = 193796.5020 EPtot = -896780.9030 BOND = 9926.5181 ANGLE = 26173.8672 DIHED = 38017.2161 1-4 NB = 12651.3616 1-4 EEL = 163292.0689 VDWAALS = 88597.5649 EELEC = -1235439.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 47664.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702981.3743 EKtot = 193691.8085 EPtot = -896673.1827 BOND = 9863.0254 ANGLE = 26215.2932 DIHED = 37980.1292 1-4 NB = 12684.2324 1-4 EEL = 163257.5529 VDWAALS = 87545.0371 EELEC = -1234218.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 47665.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702985.9659 EKtot = 194162.2276 EPtot = -897148.1935 BOND = 9884.4485 ANGLE = 26386.1288 DIHED = 38059.5023 1-4 NB = 12506.3441 1-4 EEL = 163133.8878 VDWAALS = 88374.6726 EELEC = -1235493.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 47666.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702986.0862 EKtot = 193683.9028 EPtot = -896669.9890 BOND = 10006.0876 ANGLE = 26213.8653 DIHED = 37901.8312 1-4 NB = 12630.8031 1-4 EEL = 163096.5539 VDWAALS = 87114.6874 EELEC = -1233633.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 47667.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702981.2903 EKtot = 193667.2454 EPtot = -896648.5357 BOND = 9904.5451 ANGLE = 26240.6337 DIHED = 38088.9151 1-4 NB = 12640.2174 1-4 EEL = 163175.4990 VDWAALS = 88322.2227 EELEC = -1235020.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 47668.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702980.6328 EKtot = 193783.5276 EPtot = -896764.1603 BOND = 10103.8822 ANGLE = 26069.0806 DIHED = 37933.5567 1-4 NB = 12570.5470 1-4 EEL = 162956.1483 VDWAALS = 88454.2385 EELEC = -1234851.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 47669.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702979.0045 EKtot = 194006.2330 EPtot = -896985.2375 BOND = 9906.0316 ANGLE = 26155.2030 DIHED = 37882.5781 1-4 NB = 12636.1296 1-4 EEL = 163228.8037 VDWAALS = 88271.5160 EELEC = -1235065.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 47670.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702983.5579 EKtot = 193860.8609 EPtot = -896844.4188 BOND = 9843.3348 ANGLE = 26333.0442 DIHED = 37993.5422 1-4 NB = 12700.4486 1-4 EEL = 163173.0178 VDWAALS = 87955.5483 EELEC = -1234843.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 47671.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702985.4814 EKtot = 193319.4072 EPtot = -896304.8886 BOND = 9866.8012 ANGLE = 26104.2034 DIHED = 37890.6278 1-4 NB = 12634.8982 1-4 EEL = 163271.3078 VDWAALS = 88231.7154 EELEC = -1234304.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 47672.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702983.8943 EKtot = 193550.4044 EPtot = -896534.2987 BOND = 9892.4055 ANGLE = 26179.8664 DIHED = 37957.1224 1-4 NB = 12627.0099 1-4 EEL = 163185.3268 VDWAALS = 87279.2532 EELEC = -1233655.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 47673.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702982.3704 EKtot = 193933.4641 EPtot = -896915.8345 BOND = 9959.8258 ANGLE = 26154.0174 DIHED = 37996.2613 1-4 NB = 12660.1099 1-4 EEL = 163153.2075 VDWAALS = 88025.9517 EELEC = -1234865.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 47674.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702980.9974 EKtot = 193603.6972 EPtot = -896584.6946 BOND = 9880.9438 ANGLE = 26367.2833 DIHED = 37944.7413 1-4 NB = 12659.7991 1-4 EEL = 163125.5539 VDWAALS = 88597.4660 EELEC = -1235160.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 47675.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702982.9879 EKtot = 193709.2041 EPtot = -896692.1919 BOND = 9960.6449 ANGLE = 26315.3885 DIHED = 38011.5480 1-4 NB = 12585.1067 1-4 EEL = 163165.3633 VDWAALS = 87450.4739 EELEC = -1234180.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 47676.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702985.4079 EKtot = 193817.7631 EPtot = -896803.1709 BOND = 10111.9403 ANGLE = 26195.1667 DIHED = 38000.8378 1-4 NB = 12585.3157 1-4 EEL = 163142.8615 VDWAALS = 88112.7435 EELEC = -1234952.0365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 47677.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702985.3229 EKtot = 194006.3884 EPtot = -896991.7113 BOND = 9897.6338 ANGLE = 26202.9820 DIHED = 37975.5455 1-4 NB = 12684.2511 1-4 EEL = 163151.6686 VDWAALS = 88443.1049 EELEC = -1235346.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 47678.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702983.2642 EKtot = 193242.0360 EPtot = -896225.3003 BOND = 9918.7294 ANGLE = 26349.9482 DIHED = 37949.8563 1-4 NB = 12610.7579 1-4 EEL = 163098.4506 VDWAALS = 87868.8454 EELEC = -1234021.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 47679.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702984.7850 EKtot = 193334.1752 EPtot = -896318.9602 BOND = 9826.5502 ANGLE = 26167.9542 DIHED = 38102.7700 1-4 NB = 12644.1432 1-4 EEL = 163134.4016 VDWAALS = 87693.1284 EELEC = -1233887.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 47680.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702984.0173 EKtot = 194137.6821 EPtot = -897121.6994 BOND = 9890.2536 ANGLE = 26179.0733 DIHED = 37899.9445 1-4 NB = 12610.6166 1-4 EEL = 163179.7739 VDWAALS = 88736.4896 EELEC = -1235617.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 47681.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702982.1779 EKtot = 193525.0528 EPtot = -896507.2307 BOND = 9870.7978 ANGLE = 26244.5195 DIHED = 37944.9745 1-4 NB = 12598.2543 1-4 EEL = 163175.0238 VDWAALS = 88117.5360 EELEC = -1234458.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 47682.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702983.1540 EKtot = 193555.9264 EPtot = -896539.0804 BOND = 9777.5350 ANGLE = 26184.1304 DIHED = 38012.1153 1-4 NB = 12572.1058 1-4 EEL = 163206.8496 VDWAALS = 87970.8690 EELEC = -1234262.6856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 47683.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702981.8909 EKtot = 193632.2364 EPtot = -896614.1273 BOND = 10056.8173 ANGLE = 26315.3875 DIHED = 37964.6429 1-4 NB = 12574.1956 1-4 EEL = 163088.0127 VDWAALS = 87900.2860 EELEC = -1234513.4694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 47684.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702984.0879 EKtot = 193628.1290 EPtot = -896612.2170 BOND = 9907.4831 ANGLE = 26245.0652 DIHED = 37994.9863 1-4 NB = 12666.2779 1-4 EEL = 163058.8528 VDWAALS = 87532.8522 EELEC = -1234017.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 47685.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -702981.9355 EKtot = 193016.3312 EPtot = -895998.2668 BOND = 10011.4287 ANGLE = 26353.0124 DIHED = 37971.3100 1-4 NB = 12608.6600 1-4 EEL = 163078.7581 VDWAALS = 87900.2944 EELEC = -1233921.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 47686.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702983.3507 EKtot = 193701.6852 EPtot = -896685.0359 BOND = 9864.4619 ANGLE = 26491.0555 DIHED = 37946.7155 1-4 NB = 12515.5718 1-4 EEL = 163075.8101 VDWAALS = 88110.3861 EELEC = -1234689.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 47687.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702982.8815 EKtot = 194086.8411 EPtot = -897069.7226 BOND = 9901.3348 ANGLE = 26284.5941 DIHED = 37997.3386 1-4 NB = 12554.3022 1-4 EEL = 163190.6969 VDWAALS = 87902.1786 EELEC = -1234900.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 47688.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702986.1572 EKtot = 193801.1429 EPtot = -896787.3001 BOND = 9890.1143 ANGLE = 26240.2686 DIHED = 37979.6834 1-4 NB = 12667.4069 1-4 EEL = 163117.6191 VDWAALS = 88429.3235 EELEC = -1235111.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 47689.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702983.2550 EKtot = 193761.0044 EPtot = -896744.2594 BOND = 9920.4738 ANGLE = 26339.6172 DIHED = 37977.2167 1-4 NB = 12581.3397 1-4 EEL = 163093.9116 VDWAALS = 88523.6085 EELEC = -1235180.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 47690.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702980.1161 EKtot = 193836.7229 EPtot = -896816.8390 BOND = 10013.6251 ANGLE = 26425.5647 DIHED = 38027.1699 1-4 NB = 12652.3800 1-4 EEL = 163077.9363 VDWAALS = 88777.8585 EELEC = -1235791.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 47691.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702982.4796 EKtot = 193788.4868 EPtot = -896770.9663 BOND = 9897.8981 ANGLE = 26254.4491 DIHED = 37928.0857 1-4 NB = 12660.8832 1-4 EEL = 163330.5721 VDWAALS = 88535.9846 EELEC = -1235378.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 47692.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702979.4572 EKtot = 193804.7091 EPtot = -896784.1663 BOND = 9866.5149 ANGLE = 26425.4703 DIHED = 37813.8094 1-4 NB = 12606.4997 1-4 EEL = 163176.6979 VDWAALS = 87787.6421 EELEC = -1234460.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 47693.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702982.9129 EKtot = 193491.0987 EPtot = -896474.0116 BOND = 9918.6078 ANGLE = 26198.7072 DIHED = 38008.0747 1-4 NB = 12644.0352 1-4 EEL = 163226.3491 VDWAALS = 88467.6716 EELEC = -1234937.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 47694.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702981.6162 EKtot = 193652.7520 EPtot = -896634.3681 BOND = 9920.8941 ANGLE = 26042.9059 DIHED = 37945.9308 1-4 NB = 12651.3041 1-4 EEL = 163287.5381 VDWAALS = 87966.1759 EELEC = -1234449.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 47695.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702980.3347 EKtot = 193470.4336 EPtot = -896450.7684 BOND = 9921.2521 ANGLE = 26269.2218 DIHED = 37911.2580 1-4 NB = 12609.2654 1-4 EEL = 163254.5782 VDWAALS = 88654.3195 EELEC = -1235070.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 47696.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702983.4775 EKtot = 194258.9981 EPtot = -897242.4756 BOND = 9931.7398 ANGLE = 26247.9347 DIHED = 37914.3241 1-4 NB = 12592.3899 1-4 EEL = 162924.6668 VDWAALS = 88955.0843 EELEC = -1235808.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 47697.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702981.5854 EKtot = 194036.3204 EPtot = -897017.9058 BOND = 9925.5164 ANGLE = 26108.1611 DIHED = 37882.4748 1-4 NB = 12601.8569 1-4 EEL = 163232.1997 VDWAALS = 88086.3301 EELEC = -1234854.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 47698.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702983.2684 EKtot = 193972.9193 EPtot = -896956.1877 BOND = 9985.9132 ANGLE = 26307.2756 DIHED = 37829.5099 1-4 NB = 12637.1995 1-4 EEL = 163179.0984 VDWAALS = 87653.1335 EELEC = -1234548.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 47699.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702982.8321 EKtot = 193782.4258 EPtot = -896765.2579 BOND = 10118.8131 ANGLE = 26124.0798 DIHED = 38034.3910 1-4 NB = 12603.6231 1-4 EEL = 163122.9596 VDWAALS = 87650.1084 EELEC = -1234419.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 47700.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702980.2174 EKtot = 193969.1139 EPtot = -896949.3314 BOND = 9917.4116 ANGLE = 26178.1227 DIHED = 38050.1188 1-4 NB = 12557.8049 1-4 EEL = 163214.9726 VDWAALS = 88295.1667 EELEC = -1235162.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 47701.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702982.2995 EKtot = 193883.5395 EPtot = -896865.8390 BOND = 9929.9092 ANGLE = 26189.2058 DIHED = 37933.7862 1-4 NB = 12704.8016 1-4 EEL = 163217.6449 VDWAALS = 87715.1536 EELEC = -1234556.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 47702.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702982.9935 EKtot = 193572.5900 EPtot = -896555.5834 BOND = 9967.7666 ANGLE = 26301.0963 DIHED = 38038.3483 1-4 NB = 12657.5556 1-4 EEL = 163138.8952 VDWAALS = 87096.6610 EELEC = -1233755.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 47703.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702982.9445 EKtot = 194005.7208 EPtot = -896988.6652 BOND = 9970.5086 ANGLE = 26425.6218 DIHED = 37915.4006 1-4 NB = 12608.8946 1-4 EEL = 163061.3576 VDWAALS = 88507.4318 EELEC = -1235477.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 47704.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702984.6002 EKtot = 193695.8609 EPtot = -896680.4611 BOND = 9952.9399 ANGLE = 26261.7279 DIHED = 38052.1714 1-4 NB = 12554.2335 1-4 EEL = 163259.4761 VDWAALS = 88723.5450 EELEC = -1235484.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 47705.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702988.6731 EKtot = 193679.3270 EPtot = -896668.0001 BOND = 9993.8939 ANGLE = 26203.6978 DIHED = 37957.9573 1-4 NB = 12615.4770 1-4 EEL = 163185.9741 VDWAALS = 88730.3509 EELEC = -1235355.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 47706.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702983.5163 EKtot = 193390.7055 EPtot = -896374.2219 BOND = 9868.8525 ANGLE = 26536.2348 DIHED = 37930.9152 1-4 NB = 12595.0011 1-4 EEL = 163081.8390 VDWAALS = 88942.7058 EELEC = -1235329.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 47707.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702980.5823 EKtot = 193732.7654 EPtot = -896713.3478 BOND = 9894.8009 ANGLE = 26495.6415 DIHED = 37844.4282 1-4 NB = 12611.1328 1-4 EEL = 163279.9936 VDWAALS = 87660.5417 EELEC = -1234499.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 47708.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702983.9807 EKtot = 193729.9399 EPtot = -896713.9206 BOND = 9935.2612 ANGLE = 26420.1688 DIHED = 37913.4957 1-4 NB = 12596.0424 1-4 EEL = 163252.9872 VDWAALS = 88199.0578 EELEC = -1235030.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 47709.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702979.3812 EKtot = 193538.6659 EPtot = -896518.0472 BOND = 9922.6322 ANGLE = 26352.4020 DIHED = 38111.1182 1-4 NB = 12655.0325 1-4 EEL = 163119.8197 VDWAALS = 89016.3557 EELEC = -1235695.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 47710.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702983.0288 EKtot = 193540.5555 EPtot = -896523.5843 BOND = 10033.8165 ANGLE = 26375.4903 DIHED = 37978.1996 1-4 NB = 12641.1994 1-4 EEL = 163201.2505 VDWAALS = 87965.3453 EELEC = -1234718.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 47711.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702984.4972 EKtot = 193627.1471 EPtot = -896611.6443 BOND = 9980.5669 ANGLE = 26065.6372 DIHED = 37963.1509 1-4 NB = 12698.2977 1-4 EEL = 163233.9017 VDWAALS = 87984.5444 EELEC = -1234537.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 47712.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702979.1130 EKtot = 193512.3449 EPtot = -896491.4579 BOND = 9934.9685 ANGLE = 26543.4300 DIHED = 37990.1307 1-4 NB = 12595.1059 1-4 EEL = 163332.0786 VDWAALS = 88552.8403 EELEC = -1235440.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 47713.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702979.7116 EKtot = 193624.4259 EPtot = -896604.1375 BOND = 10047.3856 ANGLE = 26472.0223 DIHED = 38000.2639 1-4 NB = 12586.0333 1-4 EEL = 163124.8726 VDWAALS = 88717.9370 EELEC = -1235552.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 47714.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702980.9303 EKtot = 193568.4928 EPtot = -896549.4232 BOND = 10040.0427 ANGLE = 26430.5345 DIHED = 37918.2008 1-4 NB = 12654.7695 1-4 EEL = 163199.5092 VDWAALS = 87913.4384 EELEC = -1234705.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 47715.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702983.5857 EKtot = 193685.3117 EPtot = -896668.8973 BOND = 9961.2217 ANGLE = 26338.2699 DIHED = 37930.8717 1-4 NB = 12636.2547 1-4 EEL = 163081.9503 VDWAALS = 87358.6684 EELEC = -1233976.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 47716.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702984.0559 EKtot = 193663.8334 EPtot = -896647.8894 BOND = 9986.5133 ANGLE = 26378.7413 DIHED = 37974.3828 1-4 NB = 12634.4246 1-4 EEL = 163159.4101 VDWAALS = 87588.2975 EELEC = -1234369.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 47717.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702983.3822 EKtot = 193932.1341 EPtot = -896915.5163 BOND = 9905.7209 ANGLE = 26461.2737 DIHED = 37883.6438 1-4 NB = 12633.6155 1-4 EEL = 163105.2651 VDWAALS = 88503.3765 EELEC = -1235408.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 47718.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702986.1010 EKtot = 193787.0639 EPtot = -896773.1650 BOND = 9954.5792 ANGLE = 26301.2563 DIHED = 37856.9431 1-4 NB = 12602.8608 1-4 EEL = 163291.3018 VDWAALS = 87817.7761 EELEC = -1234597.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 47719.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702985.6459 EKtot = 193686.8361 EPtot = -896672.4820 BOND = 10043.6530 ANGLE = 26407.0080 DIHED = 38059.0687 1-4 NB = 12658.4950 1-4 EEL = 163296.3120 VDWAALS = 88745.7608 EELEC = -1235882.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 47720.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702981.3029 EKtot = 193997.2620 EPtot = -896978.5649 BOND = 9815.5497 ANGLE = 26394.4045 DIHED = 38025.4686 1-4 NB = 12594.7952 1-4 EEL = 163026.9622 VDWAALS = 88162.4953 EELEC = -1234998.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 47721.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702982.8738 EKtot = 193647.8288 EPtot = -896630.7025 BOND = 9834.9716 ANGLE = 26207.7642 DIHED = 37894.6821 1-4 NB = 12716.8147 1-4 EEL = 163153.7651 VDWAALS = 87937.6449 EELEC = -1234376.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 47722.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702981.5102 EKtot = 193732.4852 EPtot = -896713.9954 BOND = 9902.6469 ANGLE = 26134.8108 DIHED = 37914.4518 1-4 NB = 12612.5223 1-4 EEL = 163177.0217 VDWAALS = 89072.6289 EELEC = -1235528.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 47723.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702983.1135 EKtot = 193766.0765 EPtot = -896749.1900 BOND = 9908.7935 ANGLE = 26368.1926 DIHED = 37923.1825 1-4 NB = 12558.4567 1-4 EEL = 162963.0097 VDWAALS = 88444.8601 EELEC = -1234915.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 47724.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702984.2734 EKtot = 194100.8917 EPtot = -897085.1651 BOND = 9971.7201 ANGLE = 26315.7978 DIHED = 37840.6171 1-4 NB = 12599.8257 1-4 EEL = 163026.6477 VDWAALS = 88340.8924 EELEC = -1235180.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 47725.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702982.8871 EKtot = 193590.9941 EPtot = -896573.8812 BOND = 10026.9406 ANGLE = 26208.2328 DIHED = 38013.7447 1-4 NB = 12576.1086 1-4 EEL = 162957.1646 VDWAALS = 88465.1998 EELEC = -1234821.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 47726.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -702980.8411 EKtot = 194361.4737 EPtot = -897342.3147 BOND = 9989.6075 ANGLE = 26190.5163 DIHED = 37948.2064 1-4 NB = 12629.3038 1-4 EEL = 163314.2200 VDWAALS = 88679.2734 EELEC = -1236093.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 47727.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702980.4496 EKtot = 193768.8966 EPtot = -896749.3462 BOND = 9995.7382 ANGLE = 26490.6251 DIHED = 37978.6412 1-4 NB = 12450.7395 1-4 EEL = 163002.7193 VDWAALS = 87837.5042 EELEC = -1234505.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 47728.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702981.3387 EKtot = 193443.2664 EPtot = -896424.6050 BOND = 9940.2408 ANGLE = 26329.6366 DIHED = 37905.1621 1-4 NB = 12561.7212 1-4 EEL = 163312.4994 VDWAALS = 87778.8137 EELEC = -1234252.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 47729.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702984.2759 EKtot = 193742.3268 EPtot = -896726.6027 BOND = 9944.7022 ANGLE = 26117.4943 DIHED = 38011.4256 1-4 NB = 12637.7625 1-4 EEL = 163371.6392 VDWAALS = 88089.3209 EELEC = -1234898.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 47730.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702981.3385 EKtot = 193723.1723 EPtot = -896704.5108 BOND = 10018.3174 ANGLE = 26421.2674 DIHED = 38049.6596 1-4 NB = 12615.2804 1-4 EEL = 162938.5541 VDWAALS = 88751.4977 EELEC = -1235499.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 47731.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702981.5991 EKtot = 193621.7372 EPtot = -896603.3362 BOND = 9905.1495 ANGLE = 26416.5592 DIHED = 37920.0524 1-4 NB = 12629.9381 1-4 EEL = 163235.4804 VDWAALS = 87748.9491 EELEC = -1234459.4650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 47732.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702985.8603 EKtot = 193896.1199 EPtot = -896881.9802 BOND = 9815.9319 ANGLE = 26320.9886 DIHED = 38010.4013 1-4 NB = 12595.6866 1-4 EEL = 163030.4884 VDWAALS = 87894.5121 EELEC = -1234549.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 47733.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702984.2050 EKtot = 193654.0420 EPtot = -896638.2470 BOND = 9837.0192 ANGLE = 26279.7363 DIHED = 37936.4183 1-4 NB = 12586.1947 1-4 EEL = 163156.4709 VDWAALS = 87958.0590 EELEC = -1234392.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 47734.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702982.3147 EKtot = 193429.4561 EPtot = -896411.7707 BOND = 9845.0414 ANGLE = 26074.1321 DIHED = 37979.6847 1-4 NB = 12706.1533 1-4 EEL = 163238.0278 VDWAALS = 88543.6113 EELEC = -1234798.4212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 47735.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702984.1331 EKtot = 194236.2616 EPtot = -897220.3946 BOND = 9888.7077 ANGLE = 26037.3488 DIHED = 37894.8293 1-4 NB = 12615.9718 1-4 EEL = 163217.5852 VDWAALS = 87495.8506 EELEC = -1234370.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 47736.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702983.4260 EKtot = 193746.0593 EPtot = -896729.4853 BOND = 10012.9685 ANGLE = 26145.5343 DIHED = 37952.1383 1-4 NB = 12610.3201 1-4 EEL = 163323.9109 VDWAALS = 87647.2524 EELEC = -1234421.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 47737.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702982.1225 EKtot = 193409.5848 EPtot = -896391.7073 BOND = 10041.1908 ANGLE = 26347.1850 DIHED = 37955.9676 1-4 NB = 12518.5949 1-4 EEL = 162808.8813 VDWAALS = 87689.7309 EELEC = -1233753.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 47738.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702982.8876 EKtot = 193750.1795 EPtot = -896733.0671 BOND = 9950.1146 ANGLE = 26267.7782 DIHED = 37916.9073 1-4 NB = 12601.5734 1-4 EEL = 163043.5440 VDWAALS = 88260.2909 EELEC = -1234773.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 47739.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702981.6156 EKtot = 193470.7044 EPtot = -896452.3200 BOND = 10031.7084 ANGLE = 26282.7074 DIHED = 37797.4295 1-4 NB = 12598.5670 1-4 EEL = 163170.7601 VDWAALS = 87767.8406 EELEC = -1234101.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 47740.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702984.3734 EKtot = 193489.2156 EPtot = -896473.5890 BOND = 9741.6735 ANGLE = 26297.2795 DIHED = 38153.6618 1-4 NB = 12569.4835 1-4 EEL = 163062.3216 VDWAALS = 88157.0108 EELEC = -1234455.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 47741.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702982.2774 EKtot = 193286.3968 EPtot = -896268.6742 BOND = 9968.9633 ANGLE = 26404.9420 DIHED = 37987.6874 1-4 NB = 12546.7403 1-4 EEL = 162912.2611 VDWAALS = 87710.9534 EELEC = -1233800.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 47742.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -702984.4427 EKtot = 194303.5574 EPtot = -897288.0001 BOND = 9927.0414 ANGLE = 26336.3394 DIHED = 38024.5120 1-4 NB = 12644.5385 1-4 EEL = 163157.1111 VDWAALS = 88384.6229 EELEC = -1235762.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 47743.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702985.2761 EKtot = 194058.7999 EPtot = -897044.0760 BOND = 9742.2776 ANGLE = 26208.8202 DIHED = 37884.5477 1-4 NB = 12655.1133 1-4 EEL = 163266.5224 VDWAALS = 87309.4046 EELEC = -1234110.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 47744.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702984.3065 EKtot = 193719.2188 EPtot = -896703.5254 BOND = 9949.2946 ANGLE = 26357.1593 DIHED = 37963.5153 1-4 NB = 12615.6963 1-4 EEL = 163303.5101 VDWAALS = 88727.0871 EELEC = -1235619.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 47745.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702984.9602 EKtot = 193909.1159 EPtot = -896894.0761 BOND = 9952.2145 ANGLE = 26289.4977 DIHED = 38047.0086 1-4 NB = 12651.2687 1-4 EEL = 163025.4341 VDWAALS = 87680.6238 EELEC = -1234540.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 47746.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702986.5645 EKtot = 193461.8212 EPtot = -896448.3857 BOND = 9939.9881 ANGLE = 26371.2868 DIHED = 37961.1187 1-4 NB = 12701.0878 1-4 EEL = 163294.8908 VDWAALS = 88395.0745 EELEC = -1235111.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 47747.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702980.4639 EKtot = 193550.7304 EPtot = -896531.1943 BOND = 9993.1757 ANGLE = 26423.2038 DIHED = 37902.7889 1-4 NB = 12640.5869 1-4 EEL = 163289.4987 VDWAALS = 88643.5136 EELEC = -1235423.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 47748.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702982.0007 EKtot = 194006.2291 EPtot = -896988.2298 BOND = 9929.3213 ANGLE = 26349.3371 DIHED = 37937.7639 1-4 NB = 12695.4274 1-4 EEL = 162964.2284 VDWAALS = 88670.6601 EELEC = -1235534.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 47749.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702982.8685 EKtot = 193287.7199 EPtot = -896270.5884 BOND = 9896.8329 ANGLE = 26212.1023 DIHED = 38099.3248 1-4 NB = 12580.8123 1-4 EEL = 163147.5685 VDWAALS = 87051.7967 EELEC = -1233259.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 47750.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702982.1210 EKtot = 193615.6960 EPtot = -896597.8170 BOND = 9967.3191 ANGLE = 26314.1640 DIHED = 37971.7314 1-4 NB = 12656.1630 1-4 EEL = 163212.7133 VDWAALS = 88319.2499 EELEC = -1235039.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 47751.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702982.8082 EKtot = 194166.5118 EPtot = -897149.3200 BOND = 9949.4283 ANGLE = 26284.8636 DIHED = 37938.3433 1-4 NB = 12573.1798 1-4 EEL = 163293.9750 VDWAALS = 88162.5838 EELEC = -1235351.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 47752.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702984.0880 EKtot = 193804.6712 EPtot = -896788.7592 BOND = 9981.8540 ANGLE = 26226.8284 DIHED = 37926.8747 1-4 NB = 12566.7285 1-4 EEL = 163198.8654 VDWAALS = 88084.4234 EELEC = -1234774.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 47753.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -702981.5734 EKtot = 194533.5423 EPtot = -897515.1157 BOND = 9962.6369 ANGLE = 26316.6429 DIHED = 37807.1711 1-4 NB = 12636.9573 1-4 EEL = 163321.1303 VDWAALS = 87762.3488 EELEC = -1235322.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 47754.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702981.2939 EKtot = 193889.7703 EPtot = -896871.0643 BOND = 9852.2868 ANGLE = 26417.1196 DIHED = 37891.0357 1-4 NB = 12629.4943 1-4 EEL = 163096.6289 VDWAALS = 88167.1286 EELEC = -1234924.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 47755.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702986.7861 EKtot = 193774.1209 EPtot = -896760.9071 BOND = 9754.9070 ANGLE = 26295.9348 DIHED = 37926.2755 1-4 NB = 12666.7995 1-4 EEL = 163195.4556 VDWAALS = 87786.5661 EELEC = -1234386.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 47756.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702984.1267 EKtot = 193732.8292 EPtot = -896716.9559 BOND = 9882.2876 ANGLE = 26135.5683 DIHED = 37860.2830 1-4 NB = 12635.7376 1-4 EEL = 163137.6253 VDWAALS = 87408.7599 EELEC = -1233777.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 47757.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702978.9241 EKtot = 193287.4377 EPtot = -896266.3618 BOND = 9827.7463 ANGLE = 26325.2547 DIHED = 37878.4291 1-4 NB = 12671.3586 1-4 EEL = 163188.3855 VDWAALS = 88097.5524 EELEC = -1234255.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 47758.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -702978.1285 EKtot = 193185.8553 EPtot = -896163.9839 BOND = 9828.5805 ANGLE = 26317.5072 DIHED = 37903.4812 1-4 NB = 12804.7380 1-4 EEL = 163157.8298 VDWAALS = 87111.1187 EELEC = -1233287.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 47759.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702977.6302 EKtot = 193615.0084 EPtot = -896592.6387 BOND = 9986.0192 ANGLE = 26356.9129 DIHED = 37891.1827 1-4 NB = 12661.8392 1-4 EEL = 163124.7731 VDWAALS = 87886.6251 EELEC = -1234499.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 47760.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702977.8443 EKtot = 193408.0979 EPtot = -896385.9422 BOND = 10024.2194 ANGLE = 26161.7717 DIHED = 37966.4079 1-4 NB = 12697.1849 1-4 EEL = 163274.5258 VDWAALS = 87621.1125 EELEC = -1234131.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 47761.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702979.6631 EKtot = 193856.8091 EPtot = -896836.4722 BOND = 9975.9484 ANGLE = 26086.1346 DIHED = 37938.7069 1-4 NB = 12619.3284 1-4 EEL = 163414.4965 VDWAALS = 88094.8276 EELEC = -1234965.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 47762.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702985.8921 EKtot = 194197.9184 EPtot = -897183.8104 BOND = 9809.1669 ANGLE = 26170.0439 DIHED = 38032.0596 1-4 NB = 12695.6052 1-4 EEL = 163248.1190 VDWAALS = 88245.3871 EELEC = -1235384.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 47763.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702981.1592 EKtot = 193957.4707 EPtot = -896938.6299 BOND = 10082.9298 ANGLE = 26213.9121 DIHED = 38004.9485 1-4 NB = 12560.7379 1-4 EEL = 163179.6172 VDWAALS = 88332.5780 EELEC = -1235313.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 47764.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702979.0497 EKtot = 193981.0727 EPtot = -896960.1224 BOND = 9871.2190 ANGLE = 26220.5057 DIHED = 37918.1041 1-4 NB = 12648.3226 1-4 EEL = 163140.6047 VDWAALS = 88493.3963 EELEC = -1235252.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 47765.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702979.4801 EKtot = 194070.0834 EPtot = -897049.5636 BOND = 9962.7721 ANGLE = 26104.5614 DIHED = 37946.5832 1-4 NB = 12636.4805 1-4 EEL = 163276.4956 VDWAALS = 88779.7509 EELEC = -1235756.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 47766.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702977.6473 EKtot = 193693.5674 EPtot = -896671.2147 BOND = 10062.7849 ANGLE = 26263.5234 DIHED = 37892.2855 1-4 NB = 12605.9206 1-4 EEL = 163154.6351 VDWAALS = 87923.4893 EELEC = -1234573.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 47767.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702978.4344 EKtot = 193709.1462 EPtot = -896687.5806 BOND = 10033.9933 ANGLE = 26292.2524 DIHED = 38054.6422 1-4 NB = 12617.7275 1-4 EEL = 163184.5716 VDWAALS = 88113.9145 EELEC = -1234984.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 47768.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -702975.1213 EKtot = 193081.9306 EPtot = -896057.0518 BOND = 10087.6497 ANGLE = 26457.3866 DIHED = 38034.9205 1-4 NB = 12564.6413 1-4 EEL = 163087.7474 VDWAALS = 88362.8226 EELEC = -1234652.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 47769.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702979.7050 EKtot = 193720.9073 EPtot = -896700.6123 BOND = 9821.2859 ANGLE = 26303.5010 DIHED = 37983.7405 1-4 NB = 12630.6640 1-4 EEL = 163054.1724 VDWAALS = 87295.2777 EELEC = -1233789.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 47770.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702980.0396 EKtot = 193460.5591 EPtot = -896440.5987 BOND = 9899.6149 ANGLE = 26273.3314 DIHED = 37974.1299 1-4 NB = 12775.5169 1-4 EEL = 163234.7578 VDWAALS = 87913.7802 EELEC = -1234511.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 47771.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702985.8762 EKtot = 193820.8707 EPtot = -896806.7468 BOND = 9880.5617 ANGLE = 26345.4969 DIHED = 38101.7240 1-4 NB = 12610.5707 1-4 EEL = 163190.0151 VDWAALS = 87779.1164 EELEC = -1234714.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 47772.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702982.6926 EKtot = 193659.1202 EPtot = -896641.8129 BOND = 9895.1348 ANGLE = 26232.0458 DIHED = 37926.3854 1-4 NB = 12554.7921 1-4 EEL = 163087.3676 VDWAALS = 88680.1306 EELEC = -1235017.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 47773.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702983.4181 EKtot = 194175.7100 EPtot = -897159.1281 BOND = 10000.5365 ANGLE = 26511.7343 DIHED = 38040.8011 1-4 NB = 12565.1660 1-4 EEL = 163071.5741 VDWAALS = 87295.3294 EELEC = -1234644.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 47774.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702986.6706 EKtot = 193779.3882 EPtot = -896766.0588 BOND = 9863.1766 ANGLE = 26246.6113 DIHED = 37926.7374 1-4 NB = 12683.3012 1-4 EEL = 163086.3307 VDWAALS = 87480.5340 EELEC = -1234052.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 47775.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702979.3683 EKtot = 193825.5581 EPtot = -896804.9264 BOND = 9833.9971 ANGLE = 26354.7959 DIHED = 37939.5524 1-4 NB = 12558.7658 1-4 EEL = 162982.1868 VDWAALS = 87674.1694 EELEC = -1234148.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 47776.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702979.4150 EKtot = 193239.4015 EPtot = -896218.8165 BOND = 9980.6736 ANGLE = 26106.1508 DIHED = 37965.0025 1-4 NB = 12625.7140 1-4 EEL = 163319.5006 VDWAALS = 87678.0271 EELEC = -1233893.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 47777.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702976.5436 EKtot = 193315.7043 EPtot = -896292.2478 BOND = 10045.4448 ANGLE = 26221.0754 DIHED = 37956.4677 1-4 NB = 12669.7028 1-4 EEL = 163233.4595 VDWAALS = 88567.0958 EELEC = -1234985.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 47778.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702985.1214 EKtot = 194021.9559 EPtot = -897007.0774 BOND = 9818.9550 ANGLE = 26395.7023 DIHED = 38038.1527 1-4 NB = 12612.6619 1-4 EEL = 163035.5955 VDWAALS = 87038.9446 EELEC = -1233947.0894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 47779.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702986.1597 EKtot = 193774.3134 EPtot = -896760.4731 BOND = 9739.2511 ANGLE = 26339.4435 DIHED = 37989.5003 1-4 NB = 12595.1942 1-4 EEL = 163091.9185 VDWAALS = 87869.0687 EELEC = -1234384.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 47780.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702981.9287 EKtot = 193757.6836 EPtot = -896739.6122 BOND = 10007.4804 ANGLE = 26131.7947 DIHED = 37826.2000 1-4 NB = 12685.5979 1-4 EEL = 163168.3976 VDWAALS = 86989.1616 EELEC = -1233548.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 47781.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702981.1008 EKtot = 193690.8496 EPtot = -896671.9504 BOND = 9868.6027 ANGLE = 26376.3124 DIHED = 38055.8355 1-4 NB = 12631.9205 1-4 EEL = 163110.4271 VDWAALS = 88215.1601 EELEC = -1234930.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 47782.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702983.4979 EKtot = 193967.8828 EPtot = -896951.3807 BOND = 9790.2299 ANGLE = 26301.4810 DIHED = 38000.2562 1-4 NB = 12585.1158 1-4 EEL = 163182.8203 VDWAALS = 87477.9244 EELEC = -1234289.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 47783.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702980.2330 EKtot = 193342.2412 EPtot = -896322.4742 BOND = 10044.3713 ANGLE = 26437.1024 DIHED = 37965.4103 1-4 NB = 12537.9105 1-4 EEL = 162911.8147 VDWAALS = 88772.4950 EELEC = -1234991.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 47784.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702978.8629 EKtot = 193561.9980 EPtot = -896540.8609 BOND = 9893.2316 ANGLE = 26380.1573 DIHED = 38033.4145 1-4 NB = 12649.5985 1-4 EEL = 163280.6487 VDWAALS = 88389.5735 EELEC = -1235167.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 47785.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702985.8984 EKtot = 193971.4014 EPtot = -896957.2998 BOND = 9769.2222 ANGLE = 26184.0386 DIHED = 37966.8634 1-4 NB = 12695.9667 1-4 EEL = 163077.2954 VDWAALS = 87705.3802 EELEC = -1234356.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 47786.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702984.4583 EKtot = 194045.2215 EPtot = -897029.6798 BOND = 9960.8639 ANGLE = 26318.9565 DIHED = 38023.2693 1-4 NB = 12654.3045 1-4 EEL = 163159.8185 VDWAALS = 88498.0674 EELEC = -1235644.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 47787.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702986.0153 EKtot = 193811.2330 EPtot = -896797.2483 BOND = 9844.2063 ANGLE = 26460.7905 DIHED = 37959.1838 1-4 NB = 12736.9020 1-4 EEL = 163051.2260 VDWAALS = 87783.3651 EELEC = -1234632.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 47788.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702981.1174 EKtot = 193633.6661 EPtot = -896614.7835 BOND = 10026.3591 ANGLE = 26313.3761 DIHED = 38021.9846 1-4 NB = 12647.6319 1-4 EEL = 163137.1711 VDWAALS = 87302.0918 EELEC = -1234063.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 47789.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702980.7143 EKtot = 194110.8634 EPtot = -897091.5777 BOND = 10017.3429 ANGLE = 26072.8707 DIHED = 37964.7774 1-4 NB = 12585.2572 1-4 EEL = 163263.8591 VDWAALS = 88483.2005 EELEC = -1235478.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 47790.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702983.7874 EKtot = 193740.3945 EPtot = -896724.1819 BOND = 9881.3167 ANGLE = 26404.4973 DIHED = 37992.9031 1-4 NB = 12699.4117 1-4 EEL = 163254.3686 VDWAALS = 88448.9411 EELEC = -1235405.6204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 47791.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702979.2702 EKtot = 193976.3594 EPtot = -896955.6295 BOND = 9815.4544 ANGLE = 26506.1782 DIHED = 37929.2160 1-4 NB = 12760.0863 1-4 EEL = 163167.8732 VDWAALS = 88184.9524 EELEC = -1235319.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 47792.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702980.0819 EKtot = 193692.2205 EPtot = -896672.3024 BOND = 10111.5315 ANGLE = 26365.1427 DIHED = 37911.8868 1-4 NB = 12540.9155 1-4 EEL = 162821.8192 VDWAALS = 88015.3613 EELEC = -1234438.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 47793.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702980.5511 EKtot = 194040.6778 EPtot = -897021.2290 BOND = 10028.5192 ANGLE = 26310.6403 DIHED = 37831.1377 1-4 NB = 12584.3624 1-4 EEL = 163164.8591 VDWAALS = 87723.5300 EELEC = -1234664.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 47794.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702982.9411 EKtot = 194138.9695 EPtot = -897121.9106 BOND = 9992.1401 ANGLE = 26264.9108 DIHED = 37985.5606 1-4 NB = 12756.1315 1-4 EEL = 163227.3316 VDWAALS = 87650.4223 EELEC = -1234998.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 47795.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702979.5399 EKtot = 193287.6983 EPtot = -896267.2382 BOND = 10001.1608 ANGLE = 26372.4024 DIHED = 37976.5190 1-4 NB = 12626.0951 1-4 EEL = 163073.9329 VDWAALS = 87323.9539 EELEC = -1233641.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 47796.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -702982.8557 EKtot = 194437.5056 EPtot = -897420.3613 BOND = 9978.8550 ANGLE = 26470.7146 DIHED = 38022.5297 1-4 NB = 12612.2048 1-4 EEL = 162968.4007 VDWAALS = 88438.4703 EELEC = -1235911.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 47797.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702980.4063 EKtot = 194139.3598 EPtot = -897119.7661 BOND = 10070.8624 ANGLE = 26491.2201 DIHED = 37857.1107 1-4 NB = 12598.1612 1-4 EEL = 163299.4882 VDWAALS = 87760.7356 EELEC = -1235197.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 47798.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702982.1246 EKtot = 193870.8293 EPtot = -896852.9540 BOND = 10015.1770 ANGLE = 26209.9848 DIHED = 37975.2238 1-4 NB = 12502.0077 1-4 EEL = 163166.7820 VDWAALS = 87702.9518 EELEC = -1234425.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 47799.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702980.7456 EKtot = 193696.0957 EPtot = -896676.8413 BOND = 10007.7800 ANGLE = 26308.1523 DIHED = 37967.5287 1-4 NB = 12592.5636 1-4 EEL = 163078.9107 VDWAALS = 88088.8797 EELEC = -1234720.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 47800.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702981.0417 EKtot = 193532.2007 EPtot = -896513.2424 BOND = 9947.7050 ANGLE = 26424.2302 DIHED = 38112.9718 1-4 NB = 12633.2629 1-4 EEL = 163199.9080 VDWAALS = 87703.8678 EELEC = -1234535.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 47801.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702986.3576 EKtot = 194212.7861 EPtot = -897199.1436 BOND = 9967.6833 ANGLE = 26363.1240 DIHED = 37888.8232 1-4 NB = 12683.4799 1-4 EEL = 163166.6767 VDWAALS = 88156.9441 EELEC = -1235425.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 47802.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702983.8056 EKtot = 193779.5490 EPtot = -896763.3547 BOND = 10003.7037 ANGLE = 26466.5711 DIHED = 37884.0738 1-4 NB = 12666.2265 1-4 EEL = 163170.2825 VDWAALS = 88117.1714 EELEC = -1235071.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 47803.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702986.0851 EKtot = 193832.2924 EPtot = -896818.3775 BOND = 9930.1927 ANGLE = 26372.8798 DIHED = 38012.2051 1-4 NB = 12684.9995 1-4 EEL = 163033.6042 VDWAALS = 88974.4275 EELEC = -1235826.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 47804.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702981.8482 EKtot = 193759.6290 EPtot = -896741.4772 BOND = 9964.3037 ANGLE = 26606.3267 DIHED = 37957.8861 1-4 NB = 12628.4938 1-4 EEL = 163057.8775 VDWAALS = 87749.5342 EELEC = -1234705.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 47805.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702984.5231 EKtot = 193638.4312 EPtot = -896622.9543 BOND = 10088.7698 ANGLE = 26351.9203 DIHED = 38032.8817 1-4 NB = 12669.2811 1-4 EEL = 163199.9330 VDWAALS = 87888.3110 EELEC = -1234854.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 47806.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702978.9160 EKtot = 193736.3068 EPtot = -896715.2228 BOND = 10093.4588 ANGLE = 26264.2780 DIHED = 37939.5241 1-4 NB = 12608.8016 1-4 EEL = 162911.1175 VDWAALS = 88309.1108 EELEC = -1234841.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 47807.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702982.1417 EKtot = 193702.7599 EPtot = -896684.9016 BOND = 9937.1882 ANGLE = 26430.9419 DIHED = 37883.3904 1-4 NB = 12580.8811 1-4 EEL = 163185.7821 VDWAALS = 88500.4871 EELEC = -1235203.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 47808.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702982.7413 EKtot = 193364.7749 EPtot = -896347.5162 BOND = 10025.8710 ANGLE = 26314.3895 DIHED = 37947.8489 1-4 NB = 12622.0865 1-4 EEL = 163219.4588 VDWAALS = 88207.5320 EELEC = -1234684.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 47809.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702984.2151 EKtot = 193888.2280 EPtot = -896872.4431 BOND = 9943.0838 ANGLE = 26308.1919 DIHED = 37921.7858 1-4 NB = 12666.5076 1-4 EEL = 163070.8996 VDWAALS = 87864.1154 EELEC = -1234647.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 47810.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702983.5228 EKtot = 194067.1220 EPtot = -897050.6448 BOND = 10036.1992 ANGLE = 26236.8203 DIHED = 37974.9946 1-4 NB = 12619.4184 1-4 EEL = 163118.0030 VDWAALS = 87747.8342 EELEC = -1234783.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 47811.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702981.0832 EKtot = 193717.1988 EPtot = -896698.2820 BOND = 9845.2472 ANGLE = 26307.9948 DIHED = 37999.3061 1-4 NB = 12666.4377 1-4 EEL = 163129.5127 VDWAALS = 87829.4228 EELEC = -1234476.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 47812.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702982.4027 EKtot = 193630.9268 EPtot = -896613.3295 BOND = 9755.6505 ANGLE = 26374.6199 DIHED = 38098.8925 1-4 NB = 12620.0666 1-4 EEL = 163137.3039 VDWAALS = 87541.8084 EELEC = -1234141.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 47813.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702985.0936 EKtot = 193306.0579 EPtot = -896291.1516 BOND = 9875.3354 ANGLE = 26449.7021 DIHED = 37959.7605 1-4 NB = 12587.0394 1-4 EEL = 163168.2457 VDWAALS = 88053.8517 EELEC = -1234385.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 47814.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702981.7694 EKtot = 193516.8030 EPtot = -896498.5724 BOND = 10073.9296 ANGLE = 26246.0023 DIHED = 37936.1206 1-4 NB = 12598.1294 1-4 EEL = 163036.3243 VDWAALS = 88139.2175 EELEC = -1234528.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 47815.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702981.7327 EKtot = 193680.3601 EPtot = -896662.0928 BOND = 10082.9561 ANGLE = 26068.7745 DIHED = 37972.8269 1-4 NB = 12573.7058 1-4 EEL = 163107.9418 VDWAALS = 87962.7911 EELEC = -1234431.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 47816.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -702983.8678 EKtot = 193152.9745 EPtot = -896136.8423 BOND = 9962.5306 ANGLE = 26047.0876 DIHED = 37996.1872 1-4 NB = 12632.9202 1-4 EEL = 163281.2771 VDWAALS = 87802.1062 EELEC = -1233858.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 47817.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702982.4193 EKtot = 193482.4123 EPtot = -896464.8316 BOND = 10058.4763 ANGLE = 26271.6822 DIHED = 38054.8573 1-4 NB = 12636.6633 1-4 EEL = 163026.2669 VDWAALS = 88363.5478 EELEC = -1234876.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 47818.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702986.2757 EKtot = 194217.3256 EPtot = -897203.6013 BOND = 9917.0753 ANGLE = 26214.0481 DIHED = 37924.2510 1-4 NB = 12618.1024 1-4 EEL = 163008.3875 VDWAALS = 88355.7980 EELEC = -1235241.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 47819.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702984.4325 EKtot = 193625.7406 EPtot = -896610.1731 BOND = 10028.2129 ANGLE = 26331.0467 DIHED = 37885.9750 1-4 NB = 12630.6614 1-4 EEL = 163087.4873 VDWAALS = 88220.0794 EELEC = -1234793.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 47820.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702980.3203 EKtot = 193506.5468 EPtot = -896486.8671 BOND = 9918.3415 ANGLE = 26407.2597 DIHED = 38086.0878 1-4 NB = 12604.4952 1-4 EEL = 163164.1035 VDWAALS = 88940.1674 EELEC = -1235607.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 47821.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702983.8425 EKtot = 193462.6974 EPtot = -896446.5400 BOND = 10028.1638 ANGLE = 26263.6272 DIHED = 37966.0504 1-4 NB = 12710.7773 1-4 EEL = 163093.3837 VDWAALS = 88379.7177 EELEC = -1234888.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 47822.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -702985.8183 EKtot = 194388.9724 EPtot = -897374.7907 BOND = 10023.1410 ANGLE = 26134.1979 DIHED = 37915.3899 1-4 NB = 12649.9333 1-4 EEL = 163300.8012 VDWAALS = 88159.2063 EELEC = -1235557.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 47823.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702980.3196 EKtot = 193867.4404 EPtot = -896847.7600 BOND = 9938.9742 ANGLE = 26428.5387 DIHED = 37949.5426 1-4 NB = 12590.8051 1-4 EEL = 163143.0726 VDWAALS = 87787.7927 EELEC = -1234686.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 47824.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702982.3276 EKtot = 193690.2515 EPtot = -896672.5791 BOND = 9934.0643 ANGLE = 26324.3010 DIHED = 37919.6767 1-4 NB = 12659.4364 1-4 EEL = 163091.7258 VDWAALS = 88350.0764 EELEC = -1234951.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 47825.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702983.1609 EKtot = 193307.4544 EPtot = -896290.6153 BOND = 10062.9489 ANGLE = 26450.2158 DIHED = 38000.3284 1-4 NB = 12649.8387 1-4 EEL = 162741.8199 VDWAALS = 88149.0381 EELEC = -1234344.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 47826.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702982.1587 EKtot = 193397.9263 EPtot = -896380.0850 BOND = 9978.1163 ANGLE = 26476.2253 DIHED = 37952.5317 1-4 NB = 12665.3542 1-4 EEL = 163012.2007 VDWAALS = 87303.3125 EELEC = -1233767.8255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 47827.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702982.0311 EKtot = 193288.6105 EPtot = -896270.6416 BOND = 10013.4913 ANGLE = 26467.9154 DIHED = 38005.5779 1-4 NB = 12622.5827 1-4 EEL = 163126.9723 VDWAALS = 87517.7701 EELEC = -1234024.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 47828.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702984.0222 EKtot = 194006.6643 EPtot = -896990.6866 BOND = 9869.9797 ANGLE = 26349.0202 DIHED = 37825.5763 1-4 NB = 12653.8553 1-4 EEL = 163111.1274 VDWAALS = 87784.2904 EELEC = -1234584.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 47829.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702982.7169 EKtot = 193501.0737 EPtot = -896483.7906 BOND = 9962.1689 ANGLE = 26320.6491 DIHED = 38040.3456 1-4 NB = 12612.6111 1-4 EEL = 163078.7735 VDWAALS = 88040.6296 EELEC = -1234538.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 47830.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702982.5424 EKtot = 193864.7901 EPtot = -896847.3325 BOND = 9930.0363 ANGLE = 26220.6762 DIHED = 37993.4669 1-4 NB = 12637.7892 1-4 EEL = 162997.1586 VDWAALS = 87877.2414 EELEC = -1234503.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 47831.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702978.3908 EKtot = 193437.5520 EPtot = -896415.9428 BOND = 9900.0739 ANGLE = 26251.0966 DIHED = 38018.5604 1-4 NB = 12661.1559 1-4 EEL = 163197.1272 VDWAALS = 88262.6319 EELEC = -1234706.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 47832.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702984.0860 EKtot = 193393.6487 EPtot = -896377.7347 BOND = 9822.5623 ANGLE = 26299.9751 DIHED = 37978.6255 1-4 NB = 12568.2423 1-4 EEL = 163079.5800 VDWAALS = 88481.4768 EELEC = -1234608.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 47833.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702984.0170 EKtot = 193794.9395 EPtot = -896778.9565 BOND = 9943.4528 ANGLE = 26447.9403 DIHED = 37956.2292 1-4 NB = 12585.9424 1-4 EEL = 163149.0796 VDWAALS = 87961.3547 EELEC = -1234822.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 47834.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702984.2506 EKtot = 193963.3258 EPtot = -896947.5764 BOND = 9898.8528 ANGLE = 26493.9961 DIHED = 37969.9310 1-4 NB = 12631.4519 1-4 EEL = 163017.0401 VDWAALS = 88798.8111 EELEC = -1235757.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 47835.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702984.7309 EKtot = 193701.9324 EPtot = -896686.6633 BOND = 9803.3662 ANGLE = 26316.0151 DIHED = 37971.8796 1-4 NB = 12703.4036 1-4 EEL = 163148.9891 VDWAALS = 88041.6730 EELEC = -1234671.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 47836.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702980.5950 EKtot = 193830.4517 EPtot = -896811.0467 BOND = 9948.4533 ANGLE = 26428.8606 DIHED = 37964.2158 1-4 NB = 12573.8176 1-4 EEL = 163156.6001 VDWAALS = 87328.1536 EELEC = -1234211.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 47837.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702979.2610 EKtot = 193264.1958 EPtot = -896243.4568 BOND = 9994.7099 ANGLE = 26257.1692 DIHED = 38005.6673 1-4 NB = 12585.7169 1-4 EEL = 162927.7551 VDWAALS = 87797.7061 EELEC = -1233812.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 47838.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702981.1838 EKtot = 193507.1814 EPtot = -896488.3652 BOND = 10006.2893 ANGLE = 26456.0538 DIHED = 37943.7315 1-4 NB = 12516.4211 1-4 EEL = 163139.6720 VDWAALS = 88575.3297 EELEC = -1235125.8625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 47839.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -702984.6216 EKtot = 194194.1741 EPtot = -897178.7958 BOND = 9917.6477 ANGLE = 26250.1150 DIHED = 37971.2112 1-4 NB = 12586.9991 1-4 EEL = 163246.0231 VDWAALS = 87708.6173 EELEC = -1234859.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 47840.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702986.0391 EKtot = 193913.4123 EPtot = -896899.4514 BOND = 9917.6918 ANGLE = 26221.9661 DIHED = 37929.6182 1-4 NB = 12651.8344 1-4 EEL = 163113.1645 VDWAALS = 87888.2284 EELEC = -1234621.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 47841.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702978.9155 EKtot = 193989.9775 EPtot = -896968.8930 BOND = 9940.7985 ANGLE = 26418.0567 DIHED = 37881.3087 1-4 NB = 12621.2698 1-4 EEL = 162874.9943 VDWAALS = 88465.6982 EELEC = -1235171.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 47842.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702980.6596 EKtot = 193367.7114 EPtot = -896348.3711 BOND = 9867.4798 ANGLE = 26463.7658 DIHED = 37976.2195 1-4 NB = 12652.4683 1-4 EEL = 163110.0343 VDWAALS = 88288.4375 EELEC = -1234706.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 47843.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702980.6244 EKtot = 193964.8982 EPtot = -896945.5226 BOND = 10114.6115 ANGLE = 26137.4382 DIHED = 38004.6045 1-4 NB = 12597.4298 1-4 EEL = 163122.9825 VDWAALS = 88249.8478 EELEC = -1235172.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 47844.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702981.9447 EKtot = 193905.0803 EPtot = -896887.0249 BOND = 10111.5565 ANGLE = 26332.4019 DIHED = 37891.9050 1-4 NB = 12558.6456 1-4 EEL = 163100.6709 VDWAALS = 88437.9087 EELEC = -1235320.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 47845.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702984.1195 EKtot = 194203.7835 EPtot = -897187.9030 BOND = 9907.7497 ANGLE = 26322.6509 DIHED = 37994.4654 1-4 NB = 12595.7068 1-4 EEL = 163057.7806 VDWAALS = 87520.2127 EELEC = -1234586.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 47846.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702982.1749 EKtot = 194117.4624 EPtot = -897099.6373 BOND = 9722.9280 ANGLE = 26378.5530 DIHED = 37863.2375 1-4 NB = 12675.3624 1-4 EEL = 163127.8929 VDWAALS = 88285.9281 EELEC = -1235153.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 47847.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702981.9257 EKtot = 194266.3956 EPtot = -897248.3213 BOND = 9825.2369 ANGLE = 26245.0880 DIHED = 38047.3056 1-4 NB = 12665.2279 1-4 EEL = 163293.0272 VDWAALS = 87801.3079 EELEC = -1235125.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 47848.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702980.8281 EKtot = 193915.3616 EPtot = -896896.1897 BOND = 9846.8837 ANGLE = 26514.5650 DIHED = 37968.9291 1-4 NB = 12594.6339 1-4 EEL = 163097.1864 VDWAALS = 88263.2552 EELEC = -1235181.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 47849.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702982.6805 EKtot = 193851.3384 EPtot = -896834.0189 BOND = 9923.6207 ANGLE = 26350.2121 DIHED = 38005.7985 1-4 NB = 12660.6356 1-4 EEL = 163184.4255 VDWAALS = 88247.1542 EELEC = -1235205.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 47850.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702979.4263 EKtot = 193738.7211 EPtot = -896718.1473 BOND = 10025.2040 ANGLE = 26332.3485 DIHED = 37952.9159 1-4 NB = 12515.3412 1-4 EEL = 162888.7031 VDWAALS = 87488.2980 EELEC = -1233920.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 47851.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702982.8740 EKtot = 193921.9391 EPtot = -896904.8131 BOND = 9796.2540 ANGLE = 26561.5822 DIHED = 37885.4142 1-4 NB = 12576.8468 1-4 EEL = 162908.3843 VDWAALS = 87930.1805 EELEC = -1234563.4751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 47852.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702983.1415 EKtot = 193707.0261 EPtot = -896690.1675 BOND = 9747.2908 ANGLE = 26213.1608 DIHED = 38018.5070 1-4 NB = 12759.7849 1-4 EEL = 163046.7534 VDWAALS = 87827.7338 EELEC = -1234303.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 47853.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702983.9000 EKtot = 194175.5257 EPtot = -897159.4257 BOND = 9843.8743 ANGLE = 26109.2153 DIHED = 37966.2105 1-4 NB = 12717.7171 1-4 EEL = 163137.2503 VDWAALS = 87537.4228 EELEC = -1234471.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 47854.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702981.1708 EKtot = 193498.9452 EPtot = -896480.1160 BOND = 9900.8267 ANGLE = 26412.5565 DIHED = 37998.8287 1-4 NB = 12614.8157 1-4 EEL = 163096.0581 VDWAALS = 87539.4227 EELEC = -1234042.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 47855.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702982.5655 EKtot = 193926.0494 EPtot = -896908.6149 BOND = 9937.6309 ANGLE = 26178.9602 DIHED = 37991.8701 1-4 NB = 12620.0672 1-4 EEL = 162977.6497 VDWAALS = 88073.1163 EELEC = -1234687.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 47856.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702982.6366 EKtot = 194057.5721 EPtot = -897040.2087 BOND = 9973.1788 ANGLE = 26215.8247 DIHED = 37937.5245 1-4 NB = 12560.5032 1-4 EEL = 163184.7932 VDWAALS = 87730.1403 EELEC = -1234642.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 47857.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702979.5776 EKtot = 193632.1102 EPtot = -896611.6878 BOND = 9878.1314 ANGLE = 26274.9729 DIHED = 37994.7941 1-4 NB = 12674.5446 1-4 EEL = 163281.9128 VDWAALS = 88304.5751 EELEC = -1235020.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 47858.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702980.3643 EKtot = 193530.8812 EPtot = -896511.2455 BOND = 9943.6426 ANGLE = 26212.7637 DIHED = 37932.5412 1-4 NB = 12616.8372 1-4 EEL = 163061.8665 VDWAALS = 87935.5206 EELEC = -1234214.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 47859.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702980.2813 EKtot = 194119.2313 EPtot = -897099.5126 BOND = 10022.0500 ANGLE = 26329.4998 DIHED = 37893.9344 1-4 NB = 12560.8794 1-4 EEL = 162991.6376 VDWAALS = 87516.9333 EELEC = -1234414.4471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 47860.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702979.6555 EKtot = 193839.4670 EPtot = -896819.1225 BOND = 9824.9643 ANGLE = 26210.3652 DIHED = 37986.4225 1-4 NB = 12636.5171 1-4 EEL = 163253.2905 VDWAALS = 88148.0903 EELEC = -1234878.7723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 47861.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702979.4626 EKtot = 193651.4761 EPtot = -896630.9386 BOND = 9994.3567 ANGLE = 26265.8775 DIHED = 38008.3931 1-4 NB = 12517.6167 1-4 EEL = 162925.2847 VDWAALS = 88501.8862 EELEC = -1234844.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 47862.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702983.6480 EKtot = 194124.4013 EPtot = -897108.0493 BOND = 9869.2621 ANGLE = 26126.3271 DIHED = 38013.3972 1-4 NB = 12573.4720 1-4 EEL = 163079.5372 VDWAALS = 88560.1860 EELEC = -1235330.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 47863.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702984.1167 EKtot = 193572.5810 EPtot = -896556.6977 BOND = 9877.6235 ANGLE = 26064.1236 DIHED = 37899.4700 1-4 NB = 12625.8871 1-4 EEL = 163189.1441 VDWAALS = 87785.9518 EELEC = -1233998.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 47864.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702978.1490 EKtot = 193412.8009 EPtot = -896390.9499 BOND = 9846.7599 ANGLE = 26283.4714 DIHED = 37889.1112 1-4 NB = 12577.8935 1-4 EEL = 163066.2391 VDWAALS = 88591.0880 EELEC = -1234645.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 47865.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702981.2472 EKtot = 194167.2820 EPtot = -897148.5292 BOND = 9924.3495 ANGLE = 26048.0062 DIHED = 37884.8677 1-4 NB = 12597.8458 1-4 EEL = 163133.6693 VDWAALS = 88378.1511 EELEC = -1235115.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 47866.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702982.5383 EKtot = 193823.7558 EPtot = -896806.2941 BOND = 9827.3790 ANGLE = 26106.7189 DIHED = 37952.3034 1-4 NB = 12606.9409 1-4 EEL = 163186.9462 VDWAALS = 87941.8097 EELEC = -1234428.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 47867.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702982.7260 EKtot = 193437.0145 EPtot = -896419.7404 BOND = 9898.4336 ANGLE = 26046.5302 DIHED = 37927.8478 1-4 NB = 12676.4107 1-4 EEL = 162976.9885 VDWAALS = 86938.1718 EELEC = -1232884.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 47868.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702983.0946 EKtot = 193382.6413 EPtot = -896365.7359 BOND = 9884.8001 ANGLE = 26073.7308 DIHED = 37955.9510 1-4 NB = 12622.4203 1-4 EEL = 163185.0294 VDWAALS = 87870.3874 EELEC = -1233958.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 47869.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702983.6999 EKtot = 193601.5317 EPtot = -896585.2316 BOND = 9936.0966 ANGLE = 26054.5582 DIHED = 37947.6399 1-4 NB = 12589.0646 1-4 EEL = 163213.1691 VDWAALS = 88094.1155 EELEC = -1234419.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 47870.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702982.3205 EKtot = 193639.4246 EPtot = -896621.7451 BOND = 9947.7122 ANGLE = 26311.1993 DIHED = 37898.9230 1-4 NB = 12697.6885 1-4 EEL = 163278.9570 VDWAALS = 87724.3216 EELEC = -1234480.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 47871.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702985.2177 EKtot = 193763.8778 EPtot = -896749.0956 BOND = 9765.0583 ANGLE = 26172.9619 DIHED = 38051.8884 1-4 NB = 12700.0973 1-4 EEL = 163454.4792 VDWAALS = 87798.5591 EELEC = -1234692.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 47872.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702982.0268 EKtot = 193493.1650 EPtot = -896475.1918 BOND = 9928.9416 ANGLE = 26241.9702 DIHED = 37919.7896 1-4 NB = 12655.0599 1-4 EEL = 163134.4731 VDWAALS = 87562.0138 EELEC = -1233917.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 47873.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702981.2645 EKtot = 193935.2233 EPtot = -896916.4878 BOND = 9911.2126 ANGLE = 26358.8146 DIHED = 38023.8289 1-4 NB = 12589.7477 1-4 EEL = 163098.9648 VDWAALS = 88346.0139 EELEC = -1235245.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 47874.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702984.4917 EKtot = 193638.0617 EPtot = -896622.5534 BOND = 9998.1088 ANGLE = 26061.2756 DIHED = 37960.7723 1-4 NB = 12575.2326 1-4 EEL = 163149.7430 VDWAALS = 88588.7347 EELEC = -1234956.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 47875.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702981.4843 EKtot = 193752.4917 EPtot = -896733.9760 BOND = 9925.3316 ANGLE = 26252.1188 DIHED = 37888.5338 1-4 NB = 12582.8348 1-4 EEL = 162888.9425 VDWAALS = 88287.4096 EELEC = -1234559.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 47876.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702980.7286 EKtot = 193544.4217 EPtot = -896525.1503 BOND = 10014.0546 ANGLE = 26442.3550 DIHED = 37975.4913 1-4 NB = 12576.2115 1-4 EEL = 162938.3152 VDWAALS = 87111.2031 EELEC = -1233582.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 47877.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702981.2782 EKtot = 193838.8641 EPtot = -896820.1423 BOND = 9993.8835 ANGLE = 26271.7497 DIHED = 38020.1885 1-4 NB = 12618.0262 1-4 EEL = 163037.6448 VDWAALS = 88318.4355 EELEC = -1235080.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 47878.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702980.3197 EKtot = 193743.8147 EPtot = -896724.1344 BOND = 10079.8594 ANGLE = 26229.5435 DIHED = 37958.5723 1-4 NB = 12520.2034 1-4 EEL = 162860.9895 VDWAALS = 87967.4704 EELEC = -1234340.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 47879.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702979.5734 EKtot = 193566.6050 EPtot = -896546.1784 BOND = 10005.6720 ANGLE = 26513.8889 DIHED = 37926.8373 1-4 NB = 12615.1129 1-4 EEL = 163003.2646 VDWAALS = 88505.6069 EELEC = -1235116.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 47880.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702985.2677 EKtot = 193608.3611 EPtot = -896593.6288 BOND = 9759.2080 ANGLE = 26366.1122 DIHED = 38035.4579 1-4 NB = 12617.6492 1-4 EEL = 163206.2179 VDWAALS = 88272.6041 EELEC = -1234850.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 47881.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702983.5405 EKtot = 193523.0611 EPtot = -896506.6016 BOND = 10057.9103 ANGLE = 26173.8330 DIHED = 37977.7342 1-4 NB = 12613.3429 1-4 EEL = 163034.0678 VDWAALS = 88026.6866 EELEC = -1234390.1764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 47882.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702983.8278 EKtot = 193336.6822 EPtot = -896320.5100 BOND = 9920.5603 ANGLE = 26134.3988 DIHED = 38057.6124 1-4 NB = 12627.0119 1-4 EEL = 162871.5362 VDWAALS = 87294.2681 EELEC = -1233225.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 47883.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702983.4736 EKtot = 193710.9799 EPtot = -896694.4535 BOND = 9890.1052 ANGLE = 26297.9555 DIHED = 38021.7611 1-4 NB = 12608.8513 1-4 EEL = 162958.9735 VDWAALS = 87918.7115 EELEC = -1234390.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 47884.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -702978.3778 EKtot = 193091.7532 EPtot = -896070.1310 BOND = 10018.8088 ANGLE = 26236.9970 DIHED = 37990.4757 1-4 NB = 12537.5927 1-4 EEL = 162879.7842 VDWAALS = 87795.9276 EELEC = -1233529.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 47885.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702982.4800 EKtot = 193593.3115 EPtot = -896575.7914 BOND = 9835.5391 ANGLE = 26441.4969 DIHED = 37908.7764 1-4 NB = 12677.7723 1-4 EEL = 162783.0644 VDWAALS = 87989.1962 EELEC = -1234211.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 47886.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702983.8249 EKtot = 193494.1548 EPtot = -896477.9797 BOND = 10023.4710 ANGLE = 26195.8116 DIHED = 37933.8767 1-4 NB = 12618.9817 1-4 EEL = 163135.8821 VDWAALS = 87304.2725 EELEC = -1233690.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 47887.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702985.0702 EKtot = 193689.4930 EPtot = -896674.5633 BOND = 9950.4322 ANGLE = 26343.2640 DIHED = 38041.0420 1-4 NB = 12675.9579 1-4 EEL = 163097.3440 VDWAALS = 87763.9010 EELEC = -1234546.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 47888.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702982.4323 EKtot = 193442.3497 EPtot = -896424.7819 BOND = 9898.6681 ANGLE = 26531.3003 DIHED = 37998.8656 1-4 NB = 12617.2520 1-4 EEL = 163063.5510 VDWAALS = 87927.6428 EELEC = -1234462.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 47889.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702982.1064 EKtot = 193790.4396 EPtot = -896772.5460 BOND = 9999.7595 ANGLE = 26509.5597 DIHED = 37888.3470 1-4 NB = 12592.9026 1-4 EEL = 162840.9136 VDWAALS = 87363.7362 EELEC = -1233967.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 47890.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702981.4239 EKtot = 193872.0337 EPtot = -896853.4576 BOND = 9929.5613 ANGLE = 26351.8039 DIHED = 38021.3963 1-4 NB = 12618.3054 1-4 EEL = 163025.8549 VDWAALS = 88066.1606 EELEC = -1234866.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 47891.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702983.0097 EKtot = 193864.6249 EPtot = -896847.6347 BOND = 9945.8345 ANGLE = 26159.4806 DIHED = 37943.6748 1-4 NB = 12633.0550 1-4 EEL = 163131.0722 VDWAALS = 88219.1620 EELEC = -1234879.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 47892.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702983.0563 EKtot = 193492.2209 EPtot = -896475.2772 BOND = 9917.4992 ANGLE = 26193.9083 DIHED = 37826.1158 1-4 NB = 12625.9330 1-4 EEL = 163178.1677 VDWAALS = 87650.6652 EELEC = -1233867.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 47893.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702982.3918 EKtot = 193339.4766 EPtot = -896321.8683 BOND = 9895.1766 ANGLE = 26289.7094 DIHED = 38005.0939 1-4 NB = 12691.0592 1-4 EEL = 163173.0573 VDWAALS = 88739.6167 EELEC = -1235115.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 47894.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702982.7012 EKtot = 193547.3637 EPtot = -896530.0649 BOND = 10006.2840 ANGLE = 26075.3102 DIHED = 37966.9414 1-4 NB = 12581.2631 1-4 EEL = 163304.1605 VDWAALS = 88265.9868 EELEC = -1234730.0110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 47895.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702984.0582 EKtot = 193866.7890 EPtot = -896850.8472 BOND = 9858.5671 ANGLE = 26287.1918 DIHED = 37964.6257 1-4 NB = 12583.0970 1-4 EEL = 163133.0270 VDWAALS = 88128.4879 EELEC = -1234805.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 47896.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702983.3014 EKtot = 193571.7970 EPtot = -896555.0984 BOND = 9836.7435 ANGLE = 26200.2182 DIHED = 37818.0688 1-4 NB = 12613.0261 1-4 EEL = 163294.7789 VDWAALS = 88165.5381 EELEC = -1234483.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 47897.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702981.9354 EKtot = 193800.6893 EPtot = -896782.6247 BOND = 9871.1659 ANGLE = 26137.6821 DIHED = 38034.8821 1-4 NB = 12599.3992 1-4 EEL = 163175.9538 VDWAALS = 88466.9679 EELEC = -1235068.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 47898.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702981.7404 EKtot = 193747.6989 EPtot = -896729.4393 BOND = 9909.3774 ANGLE = 26088.4659 DIHED = 38028.5948 1-4 NB = 12609.3342 1-4 EEL = 163074.0134 VDWAALS = 88044.1252 EELEC = -1234483.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 47899.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702982.0816 EKtot = 193823.5148 EPtot = -896805.5964 BOND = 9836.1438 ANGLE = 26335.1721 DIHED = 37963.7911 1-4 NB = 12545.7125 1-4 EEL = 162859.7358 VDWAALS = 87929.3471 EELEC = -1234275.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 47900.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702984.4513 EKtot = 193409.6948 EPtot = -896394.1461 BOND = 9732.6948 ANGLE = 26088.6848 DIHED = 38023.2815 1-4 NB = 12560.9868 1-4 EEL = 163056.1233 VDWAALS = 87976.4219 EELEC = -1233832.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 47901.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702982.4177 EKtot = 194031.3000 EPtot = -897013.7177 BOND = 9881.7674 ANGLE = 25949.5230 DIHED = 37975.8352 1-4 NB = 12640.6440 1-4 EEL = 163154.3064 VDWAALS = 87669.5183 EELEC = -1234285.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 47902.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702982.1037 EKtot = 194163.7893 EPtot = -897145.8930 BOND = 9873.9790 ANGLE = 26108.5917 DIHED = 37967.3880 1-4 NB = 12629.7557 1-4 EEL = 163165.4886 VDWAALS = 88193.5901 EELEC = -1235084.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 47903.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702985.4387 EKtot = 193710.8575 EPtot = -896696.2962 BOND = 9905.9737 ANGLE = 26090.6584 DIHED = 38015.4081 1-4 NB = 12633.8460 1-4 EEL = 162994.3603 VDWAALS = 87625.6011 EELEC = -1233962.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 47904.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702977.3764 EKtot = 193524.9571 EPtot = -896502.3335 BOND = 9885.3032 ANGLE = 26534.7254 DIHED = 37972.2517 1-4 NB = 12608.4544 1-4 EEL = 163074.8989 VDWAALS = 87561.4350 EELEC = -1234139.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 47905.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702978.9835 EKtot = 193694.1056 EPtot = -896673.0891 BOND = 9936.6874 ANGLE = 26267.2568 DIHED = 37977.7396 1-4 NB = 12604.6490 1-4 EEL = 163094.2906 VDWAALS = 88000.3163 EELEC = -1234554.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 47906.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702983.4954 EKtot = 193785.7381 EPtot = -896769.2335 BOND = 9949.9188 ANGLE = 26078.0014 DIHED = 37983.2943 1-4 NB = 12658.4393 1-4 EEL = 163099.5432 VDWAALS = 87623.8450 EELEC = -1234162.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 47907.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702980.7083 EKtot = 193721.8089 EPtot = -896702.5172 BOND = 9978.0141 ANGLE = 26183.8513 DIHED = 37923.3514 1-4 NB = 12645.0062 1-4 EEL = 162970.9987 VDWAALS = 88076.0499 EELEC = -1234479.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 47908.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702981.2599 EKtot = 193694.7972 EPtot = -896676.0571 BOND = 9894.0431 ANGLE = 26202.6515 DIHED = 37947.6048 1-4 NB = 12559.3997 1-4 EEL = 163130.1764 VDWAALS = 87519.6704 EELEC = -1233929.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 47909.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702981.7203 EKtot = 193798.1021 EPtot = -896779.8224 BOND = 10017.6991 ANGLE = 26211.6998 DIHED = 37928.7363 1-4 NB = 12500.6343 1-4 EEL = 162664.4397 VDWAALS = 87372.1223 EELEC = -1233475.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 47910.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -702985.2621 EKtot = 194478.9061 EPtot = -897464.1682 BOND = 10038.9661 ANGLE = 26223.1594 DIHED = 37935.5299 1-4 NB = 12536.3154 1-4 EEL = 163043.9691 VDWAALS = 87993.2633 EELEC = -1235235.3715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 47911.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702984.0846 EKtot = 193952.0195 EPtot = -896936.1041 BOND = 10016.5818 ANGLE = 26308.7614 DIHED = 37947.6465 1-4 NB = 12611.4760 1-4 EEL = 162955.4364 VDWAALS = 87537.5434 EELEC = -1234313.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 47912.000 TEMP(K) = 304.74 PRESS = 0.0 Etot = -702987.6893 EKtot = 194747.8706 EPtot = -897735.5598 BOND = 9946.7440 ANGLE = 26136.5274 DIHED = 37910.2173 1-4 NB = 12654.4895 1-4 EEL = 162957.7965 VDWAALS = 87220.3926 EELEC = -1234561.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 47913.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702984.5518 EKtot = 193531.5677 EPtot = -896516.1195 BOND = 10049.0704 ANGLE = 26356.1908 DIHED = 37957.4321 1-4 NB = 12631.1285 1-4 EEL = 163078.3721 VDWAALS = 87710.4633 EELEC = -1234298.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 47914.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702982.7867 EKtot = 193414.0769 EPtot = -896396.8636 BOND = 9823.6061 ANGLE = 26151.9438 DIHED = 38005.0911 1-4 NB = 12604.1433 1-4 EEL = 163042.2294 VDWAALS = 87625.9682 EELEC = -1233649.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 47915.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702981.5997 EKtot = 194109.5070 EPtot = -897091.1067 BOND = 9711.1551 ANGLE = 26346.1339 DIHED = 38052.5642 1-4 NB = 12606.5384 1-4 EEL = 163128.6089 VDWAALS = 88095.0228 EELEC = -1235031.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 47916.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702980.9233 EKtot = 193612.9961 EPtot = -896593.9194 BOND = 10020.1698 ANGLE = 26279.6735 DIHED = 37861.5196 1-4 NB = 12657.3293 1-4 EEL = 162997.0758 VDWAALS = 87655.0589 EELEC = -1234064.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 47917.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702982.1201 EKtot = 193742.5386 EPtot = -896724.6587 BOND = 10046.9590 ANGLE = 26273.2374 DIHED = 38040.9481 1-4 NB = 12587.3252 1-4 EEL = 163041.8160 VDWAALS = 88448.3623 EELEC = -1235163.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 47918.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702983.3410 EKtot = 193790.7407 EPtot = -896774.0817 BOND = 9941.0355 ANGLE = 26320.0688 DIHED = 37960.1770 1-4 NB = 12492.6205 1-4 EEL = 163010.3956 VDWAALS = 87565.0868 EELEC = -1234063.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 47919.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702984.9709 EKtot = 193962.0543 EPtot = -896947.0252 BOND = 9912.3649 ANGLE = 26185.9883 DIHED = 37917.7826 1-4 NB = 12617.7724 1-4 EEL = 163009.6870 VDWAALS = 88242.1948 EELEC = -1234832.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 47920.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702982.9233 EKtot = 193764.4751 EPtot = -896747.3983 BOND = 9950.3875 ANGLE = 26210.7159 DIHED = 38011.9315 1-4 NB = 12622.7774 1-4 EEL = 163030.3142 VDWAALS = 88078.7056 EELEC = -1234652.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 47921.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702980.3794 EKtot = 193929.5837 EPtot = -896909.9631 BOND = 9915.8780 ANGLE = 26170.9367 DIHED = 37897.6270 1-4 NB = 12580.6929 1-4 EEL = 163034.3782 VDWAALS = 87698.6161 EELEC = -1234208.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 47922.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702981.3690 EKtot = 193725.2570 EPtot = -896706.6260 BOND = 9823.4157 ANGLE = 26239.2093 DIHED = 37949.3888 1-4 NB = 12593.7859 1-4 EEL = 163035.4970 VDWAALS = 86891.7743 EELEC = -1233239.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 47923.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702981.9707 EKtot = 193315.8778 EPtot = -896297.8484 BOND = 9806.9087 ANGLE = 26208.2478 DIHED = 38000.8297 1-4 NB = 12688.9215 1-4 EEL = 163085.4526 VDWAALS = 88099.2959 EELEC = -1234187.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 47924.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702982.9170 EKtot = 193868.0543 EPtot = -896850.9713 BOND = 9849.1146 ANGLE = 26219.1584 DIHED = 37991.0830 1-4 NB = 12661.3448 1-4 EEL = 163126.1737 VDWAALS = 87562.8554 EELEC = -1234260.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 47925.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702982.9981 EKtot = 193734.4686 EPtot = -896717.4666 BOND = 10020.6924 ANGLE = 26289.4477 DIHED = 37891.2396 1-4 NB = 12600.0383 1-4 EEL = 163044.2831 VDWAALS = 87984.7266 EELEC = -1234547.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 47926.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702986.4238 EKtot = 193467.1752 EPtot = -896453.5989 BOND = 9930.5189 ANGLE = 26299.7313 DIHED = 37913.6821 1-4 NB = 12615.6331 1-4 EEL = 163110.7856 VDWAALS = 87098.6577 EELEC = -1233422.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 47927.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702986.9978 EKtot = 193833.4875 EPtot = -896820.4854 BOND = 10029.6281 ANGLE = 26137.3463 DIHED = 37858.1895 1-4 NB = 12634.5296 1-4 EEL = 163093.9461 VDWAALS = 88140.6247 EELEC = -1234714.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 47928.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702982.2083 EKtot = 193440.1289 EPtot = -896422.3371 BOND = 9990.5325 ANGLE = 26380.1288 DIHED = 38068.1950 1-4 NB = 12600.1950 1-4 EEL = 163149.4115 VDWAALS = 87024.6647 EELEC = -1233635.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 47929.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702982.3612 EKtot = 193588.4141 EPtot = -896570.7753 BOND = 9969.5747 ANGLE = 26260.9371 DIHED = 38040.3428 1-4 NB = 12612.8845 1-4 EEL = 163106.5132 VDWAALS = 87816.4711 EELEC = -1234377.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 47930.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702980.7141 EKtot = 193448.8694 EPtot = -896429.5835 BOND = 9926.9349 ANGLE = 26462.2857 DIHED = 37917.2890 1-4 NB = 12585.8676 1-4 EEL = 162923.4110 VDWAALS = 87999.9694 EELEC = -1234245.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 47931.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702984.6011 EKtot = 193927.8590 EPtot = -896912.4602 BOND = 9912.5857 ANGLE = 26107.0200 DIHED = 37835.2590 1-4 NB = 12630.0616 1-4 EEL = 163293.1133 VDWAALS = 87640.7722 EELEC = -1234331.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 47932.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702981.4295 EKtot = 193497.3595 EPtot = -896478.7890 BOND = 9961.4657 ANGLE = 26280.1594 DIHED = 37896.0015 1-4 NB = 12644.1810 1-4 EEL = 163164.2035 VDWAALS = 87771.4111 EELEC = -1234196.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 47933.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702983.5139 EKtot = 193307.2266 EPtot = -896290.7404 BOND = 9887.7258 ANGLE = 26167.4128 DIHED = 37995.6656 1-4 NB = 12581.3939 1-4 EEL = 163075.7888 VDWAALS = 87910.8478 EELEC = -1233909.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 47934.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702977.5631 EKtot = 193934.3204 EPtot = -896911.8835 BOND = 9849.8913 ANGLE = 26290.6494 DIHED = 37941.4659 1-4 NB = 12623.0769 1-4 EEL = 163230.3129 VDWAALS = 87881.7844 EELEC = -1234729.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 47935.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702984.2560 EKtot = 194243.7097 EPtot = -897227.9656 BOND = 9877.4248 ANGLE = 26114.5141 DIHED = 38099.2411 1-4 NB = 12580.5371 1-4 EEL = 162993.4242 VDWAALS = 88403.1248 EELEC = -1235296.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 47936.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702980.7149 EKtot = 193893.5124 EPtot = -896874.2274 BOND = 9893.3791 ANGLE = 26166.9225 DIHED = 37920.5509 1-4 NB = 12690.3891 1-4 EEL = 163193.4021 VDWAALS = 88764.3137 EELEC = -1235503.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 47937.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702980.3848 EKtot = 193642.2460 EPtot = -896622.6308 BOND = 9965.5948 ANGLE = 26261.8421 DIHED = 37955.4529 1-4 NB = 12589.2356 1-4 EEL = 163038.2756 VDWAALS = 87877.2021 EELEC = -1234310.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 47938.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702982.0118 EKtot = 193777.7507 EPtot = -896759.7625 BOND = 9907.6003 ANGLE = 26307.3802 DIHED = 38020.7379 1-4 NB = 12522.1042 1-4 EEL = 162755.4382 VDWAALS = 88480.4161 EELEC = -1234753.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 47939.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702980.4220 EKtot = 193859.6553 EPtot = -896840.0773 BOND = 9760.3212 ANGLE = 26215.6046 DIHED = 37943.9710 1-4 NB = 12657.6110 1-4 EEL = 163304.9114 VDWAALS = 88517.0913 EELEC = -1235239.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 47940.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702980.6558 EKtot = 193638.4055 EPtot = -896619.0613 BOND = 9904.7029 ANGLE = 26198.6109 DIHED = 37936.7385 1-4 NB = 12701.2130 1-4 EEL = 163306.6434 VDWAALS = 88100.4005 EELEC = -1234767.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 47941.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702978.0385 EKtot = 194030.7842 EPtot = -897008.8226 BOND = 9970.1491 ANGLE = 26508.0233 DIHED = 37888.6276 1-4 NB = 12620.3406 1-4 EEL = 163059.9600 VDWAALS = 88044.4421 EELEC = -1235100.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 47942.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702981.2594 EKtot = 193551.7730 EPtot = -896533.0324 BOND = 9925.4688 ANGLE = 26510.7227 DIHED = 38069.7808 1-4 NB = 12619.9129 1-4 EEL = 163044.1660 VDWAALS = 87777.1404 EELEC = -1234480.2239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 47943.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702983.6514 EKtot = 193881.6751 EPtot = -896865.3264 BOND = 10014.9979 ANGLE = 26075.1470 DIHED = 37959.3850 1-4 NB = 12686.7909 1-4 EEL = 163043.8812 VDWAALS = 87685.0104 EELEC = -1234330.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 47944.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702985.4372 EKtot = 193889.8066 EPtot = -896875.2438 BOND = 9905.6140 ANGLE = 26337.7510 DIHED = 38001.1017 1-4 NB = 12627.8598 1-4 EEL = 163217.1982 VDWAALS = 88701.3215 EELEC = -1235666.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 47945.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702983.4308 EKtot = 193877.1474 EPtot = -896860.5781 BOND = 9876.9489 ANGLE = 26272.6149 DIHED = 38021.3515 1-4 NB = 12686.7932 1-4 EEL = 163204.9215 VDWAALS = 87962.8489 EELEC = -1234886.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 47946.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702979.5989 EKtot = 193755.9469 EPtot = -896735.5458 BOND = 10050.6618 ANGLE = 26361.6304 DIHED = 38053.8614 1-4 NB = 12555.9779 1-4 EEL = 162849.5097 VDWAALS = 88036.2808 EELEC = -1234643.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 47947.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702981.5854 EKtot = 193650.3429 EPtot = -896631.9283 BOND = 10027.9512 ANGLE = 26189.7470 DIHED = 37985.8972 1-4 NB = 12667.7541 1-4 EEL = 162986.1538 VDWAALS = 87432.7121 EELEC = -1233922.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 47948.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702985.2476 EKtot = 193598.9279 EPtot = -896584.1755 BOND = 10010.7424 ANGLE = 26185.2601 DIHED = 38104.1456 1-4 NB = 12645.5085 1-4 EEL = 163058.5069 VDWAALS = 87097.1676 EELEC = -1233685.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 47949.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702982.2365 EKtot = 193469.0843 EPtot = -896451.3208 BOND = 9913.6801 ANGLE = 26366.7685 DIHED = 38113.9655 1-4 NB = 12629.3564 1-4 EEL = 162981.6718 VDWAALS = 87586.6062 EELEC = -1234043.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 47950.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702983.0805 EKtot = 193743.6438 EPtot = -896726.7244 BOND = 9882.1919 ANGLE = 26250.6783 DIHED = 37925.7266 1-4 NB = 12621.0191 1-4 EEL = 162947.2812 VDWAALS = 88519.5196 EELEC = -1234873.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 47951.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702983.9768 EKtot = 194270.8109 EPtot = -897254.7877 BOND = 9926.8795 ANGLE = 26316.3074 DIHED = 38009.0155 1-4 NB = 12655.2583 1-4 EEL = 163064.6804 VDWAALS = 87843.5984 EELEC = -1235070.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 47952.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702985.7871 EKtot = 193742.6550 EPtot = -896728.4421 BOND = 9973.1424 ANGLE = 26273.5744 DIHED = 38021.3758 1-4 NB = 12695.9896 1-4 EEL = 162883.5268 VDWAALS = 88791.8893 EELEC = -1235367.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 47953.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702979.3753 EKtot = 193797.6253 EPtot = -896777.0006 BOND = 9969.2810 ANGLE = 26553.1820 DIHED = 37970.9825 1-4 NB = 12683.1429 1-4 EEL = 162943.8576 VDWAALS = 88513.2050 EELEC = -1235410.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 47954.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702983.8145 EKtot = 194005.9588 EPtot = -896989.7733 BOND = 10028.1492 ANGLE = 26157.3753 DIHED = 38020.2523 1-4 NB = 12665.4435 1-4 EEL = 163018.3696 VDWAALS = 88200.4648 EELEC = -1235079.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 47955.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702983.0344 EKtot = 193621.7795 EPtot = -896604.8139 BOND = 10110.3105 ANGLE = 26231.4568 DIHED = 37864.3421 1-4 NB = 12698.8653 1-4 EEL = 162945.6476 VDWAALS = 88297.6545 EELEC = -1234753.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 47956.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702986.1420 EKtot = 193855.1243 EPtot = -896841.2663 BOND = 10050.0220 ANGLE = 26394.3899 DIHED = 37957.6363 1-4 NB = 12582.3337 1-4 EEL = 162963.8603 VDWAALS = 87780.9652 EELEC = -1234570.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 47957.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702987.3081 EKtot = 193738.1166 EPtot = -896725.4246 BOND = 10009.9039 ANGLE = 26352.6128 DIHED = 38097.5084 1-4 NB = 12600.8301 1-4 EEL = 162975.0970 VDWAALS = 87499.8778 EELEC = -1234261.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 47958.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -702977.9497 EKtot = 193246.6835 EPtot = -896224.6333 BOND = 10033.0212 ANGLE = 26509.4087 DIHED = 38029.7105 1-4 NB = 12561.2357 1-4 EEL = 162997.1036 VDWAALS = 88259.2884 EELEC = -1234614.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 47959.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702983.8667 EKtot = 193831.8430 EPtot = -896815.7097 BOND = 10008.1914 ANGLE = 26285.9414 DIHED = 37998.9222 1-4 NB = 12630.8811 1-4 EEL = 162861.8999 VDWAALS = 88121.7554 EELEC = -1234723.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 47960.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702985.2846 EKtot = 194217.7844 EPtot = -897203.0690 BOND = 9897.2990 ANGLE = 26226.7076 DIHED = 38006.4397 1-4 NB = 12689.7313 1-4 EEL = 163134.9212 VDWAALS = 88244.6592 EELEC = -1235402.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 47961.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702978.9607 EKtot = 193628.4917 EPtot = -896607.4524 BOND = 10028.0358 ANGLE = 26577.1055 DIHED = 37939.9358 1-4 NB = 12589.8648 1-4 EEL = 162918.9868 VDWAALS = 88203.2724 EELEC = -1234864.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 47962.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702979.2791 EKtot = 193711.7877 EPtot = -896691.0668 BOND = 10034.4552 ANGLE = 26328.9239 DIHED = 37935.6084 1-4 NB = 12580.4227 1-4 EEL = 163038.6222 VDWAALS = 88301.0976 EELEC = -1234910.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 47963.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702981.0825 EKtot = 193892.5659 EPtot = -896873.6484 BOND = 9967.6002 ANGLE = 26511.0620 DIHED = 37926.7244 1-4 NB = 12666.9942 1-4 EEL = 162990.1233 VDWAALS = 88421.4940 EELEC = -1235357.6466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 47964.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702986.0036 EKtot = 193594.7768 EPtot = -896580.7804 BOND = 10012.5795 ANGLE = 26220.7173 DIHED = 38080.9472 1-4 NB = 12553.7607 1-4 EEL = 162863.5066 VDWAALS = 88367.3662 EELEC = -1234679.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 47965.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702982.0567 EKtot = 193960.7283 EPtot = -896942.7850 BOND = 10106.5560 ANGLE = 26310.0587 DIHED = 38060.2687 1-4 NB = 12546.3264 1-4 EEL = 162935.4920 VDWAALS = 88050.5457 EELEC = -1234952.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 47966.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -702981.2637 EKtot = 194387.1197 EPtot = -897368.3835 BOND = 9899.4194 ANGLE = 26295.7668 DIHED = 38016.6360 1-4 NB = 12583.5269 1-4 EEL = 162845.6484 VDWAALS = 88471.7559 EELEC = -1235481.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 47967.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702978.8890 EKtot = 193444.9265 EPtot = -896423.8155 BOND = 10053.3097 ANGLE = 26344.3732 DIHED = 37884.5321 1-4 NB = 12623.1293 1-4 EEL = 162899.7517 VDWAALS = 87898.0619 EELEC = -1234126.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 47968.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702982.7900 EKtot = 193700.8467 EPtot = -896683.6367 BOND = 9894.0432 ANGLE = 26235.7329 DIHED = 38049.5932 1-4 NB = 12627.7211 1-4 EEL = 162954.8116 VDWAALS = 88001.3143 EELEC = -1234446.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 47969.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702980.6868 EKtot = 193842.4306 EPtot = -896823.1174 BOND = 9946.5888 ANGLE = 26306.3463 DIHED = 37971.9325 1-4 NB = 12646.0068 1-4 EEL = 163080.6004 VDWAALS = 88591.3818 EELEC = -1235365.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 47970.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702978.1483 EKtot = 193576.2947 EPtot = -896554.4429 BOND = 9987.6919 ANGLE = 26536.5589 DIHED = 38071.6736 1-4 NB = 12551.8090 1-4 EEL = 162926.2490 VDWAALS = 87769.8857 EELEC = -1234398.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 47971.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702978.4784 EKtot = 193610.3506 EPtot = -896588.8289 BOND = 9963.4322 ANGLE = 26432.4244 DIHED = 37969.7717 1-4 NB = 12646.1261 1-4 EEL = 163070.0927 VDWAALS = 87414.5492 EELEC = -1234085.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 47972.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702982.4850 EKtot = 193918.3454 EPtot = -896900.8304 BOND = 9857.8775 ANGLE = 26231.0113 DIHED = 38057.8405 1-4 NB = 12625.8630 1-4 EEL = 163021.5086 VDWAALS = 87901.9474 EELEC = -1234596.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 47973.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702979.9754 EKtot = 193752.4774 EPtot = -896732.4528 BOND = 10034.0437 ANGLE = 26371.8842 DIHED = 37894.6741 1-4 NB = 12605.0146 1-4 EEL = 162850.1170 VDWAALS = 88314.3007 EELEC = -1234802.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 47974.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702979.8391 EKtot = 193941.5802 EPtot = -896921.4193 BOND = 9793.2072 ANGLE = 26496.3289 DIHED = 37831.3040 1-4 NB = 12617.2617 1-4 EEL = 163180.1895 VDWAALS = 89113.0832 EELEC = -1235952.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 47975.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702981.6922 EKtot = 193904.9834 EPtot = -896886.6756 BOND = 10003.6325 ANGLE = 26370.3130 DIHED = 37900.1890 1-4 NB = 12637.3047 1-4 EEL = 162904.9895 VDWAALS = 87991.8041 EELEC = -1234694.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 47976.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702983.2443 EKtot = 194073.9130 EPtot = -897057.1574 BOND = 10010.8113 ANGLE = 26264.3203 DIHED = 37908.1437 1-4 NB = 12579.7710 1-4 EEL = 163053.0101 VDWAALS = 87860.8285 EELEC = -1234734.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 47977.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702984.8969 EKtot = 193742.9697 EPtot = -896727.8666 BOND = 9827.2054 ANGLE = 26190.3956 DIHED = 37946.0882 1-4 NB = 12628.4806 1-4 EEL = 163234.9674 VDWAALS = 87483.8764 EELEC = -1234038.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 47978.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702981.7466 EKtot = 193605.8111 EPtot = -896587.5577 BOND = 9940.5273 ANGLE = 26294.2933 DIHED = 37982.8471 1-4 NB = 12630.9211 1-4 EEL = 163079.5593 VDWAALS = 88497.5505 EELEC = -1235013.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 47979.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702982.7709 EKtot = 193654.1695 EPtot = -896636.9403 BOND = 10037.4552 ANGLE = 26364.5128 DIHED = 38066.0358 1-4 NB = 12604.1581 1-4 EEL = 162965.4403 VDWAALS = 87721.4691 EELEC = -1234396.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 47980.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702983.0944 EKtot = 193634.4140 EPtot = -896617.5084 BOND = 9929.0174 ANGLE = 26320.5442 DIHED = 38006.5361 1-4 NB = 12640.6216 1-4 EEL = 162943.9197 VDWAALS = 88162.3973 EELEC = -1234620.5448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 47981.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702978.7419 EKtot = 193645.8360 EPtot = -896624.5779 BOND = 9907.1840 ANGLE = 26205.2200 DIHED = 37858.1896 1-4 NB = 12660.6589 1-4 EEL = 163002.8213 VDWAALS = 88663.3798 EELEC = -1234922.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 47982.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702981.4812 EKtot = 193285.4314 EPtot = -896266.9126 BOND = 9920.1916 ANGLE = 26324.4958 DIHED = 38018.6445 1-4 NB = 12695.5632 1-4 EEL = 163220.0936 VDWAALS = 87884.8536 EELEC = -1234330.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 47983.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702979.0345 EKtot = 193433.0208 EPtot = -896412.0552 BOND = 9880.0110 ANGLE = 26407.0339 DIHED = 38006.3570 1-4 NB = 12631.7889 1-4 EEL = 162922.5860 VDWAALS = 87578.0295 EELEC = -1233837.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 47984.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702984.0427 EKtot = 194258.5582 EPtot = -897242.6008 BOND = 9826.1336 ANGLE = 26304.0209 DIHED = 37982.7770 1-4 NB = 12647.1857 1-4 EEL = 163052.6467 VDWAALS = 88361.3149 EELEC = -1235416.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 47985.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702980.3120 EKtot = 193415.2321 EPtot = -896395.5441 BOND = 9863.7249 ANGLE = 26104.6773 DIHED = 38002.7276 1-4 NB = 12685.4984 1-4 EEL = 163113.0628 VDWAALS = 88383.1938 EELEC = -1234548.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 47986.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702980.6490 EKtot = 193976.3388 EPtot = -896956.9878 BOND = 10105.7808 ANGLE = 26144.4031 DIHED = 38012.3868 1-4 NB = 12634.0269 1-4 EEL = 163151.2603 VDWAALS = 87189.2835 EELEC = -1234194.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 47987.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -702977.9347 EKtot = 193007.1016 EPtot = -895985.0363 BOND = 9830.2718 ANGLE = 26543.0042 DIHED = 38034.1438 1-4 NB = 12580.8477 1-4 EEL = 163096.7504 VDWAALS = 88847.1934 EELEC = -1234917.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 47988.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702978.8062 EKtot = 193836.7435 EPtot = -896815.5497 BOND = 10006.9584 ANGLE = 26290.3990 DIHED = 37981.5453 1-4 NB = 12653.3110 1-4 EEL = 162940.5135 VDWAALS = 87659.1416 EELEC = -1234347.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 47989.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702984.4505 EKtot = 193888.8829 EPtot = -896873.3334 BOND = 10043.0139 ANGLE = 26243.5100 DIHED = 38092.8436 1-4 NB = 12640.9346 1-4 EEL = 163291.8692 VDWAALS = 88226.2596 EELEC = -1235411.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 47990.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702983.3738 EKtot = 194134.3769 EPtot = -897117.7508 BOND = 10014.0946 ANGLE = 26406.8692 DIHED = 38068.9475 1-4 NB = 12592.3270 1-4 EEL = 162893.0948 VDWAALS = 88637.6332 EELEC = -1235730.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 47991.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702981.9629 EKtot = 193653.0977 EPtot = -896635.0606 BOND = 9913.6600 ANGLE = 26565.0192 DIHED = 38137.4461 1-4 NB = 12637.9426 1-4 EEL = 162971.2175 VDWAALS = 87720.9902 EELEC = -1234581.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 47992.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702983.1767 EKtot = 193862.6104 EPtot = -896845.7871 BOND = 9997.4563 ANGLE = 26507.4785 DIHED = 37982.9834 1-4 NB = 12690.4376 1-4 EEL = 163294.8309 VDWAALS = 88371.4251 EELEC = -1235690.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 47993.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702983.2748 EKtot = 193877.2229 EPtot = -896860.4977 BOND = 9967.1850 ANGLE = 26147.0328 DIHED = 37941.9370 1-4 NB = 12658.7273 1-4 EEL = 163253.1492 VDWAALS = 88113.3319 EELEC = -1234941.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 47994.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702984.6789 EKtot = 193723.2672 EPtot = -896707.9461 BOND = 9915.4320 ANGLE = 26331.9819 DIHED = 37930.6515 1-4 NB = 12656.2091 1-4 EEL = 163175.8342 VDWAALS = 88509.2347 EELEC = -1235227.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 47995.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702982.4183 EKtot = 193579.3994 EPtot = -896561.8178 BOND = 9992.1227 ANGLE = 26336.4454 DIHED = 38017.2796 1-4 NB = 12604.5525 1-4 EEL = 163140.7613 VDWAALS = 88373.1653 EELEC = -1235026.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 47996.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702979.0452 EKtot = 193781.3622 EPtot = -896760.4074 BOND = 10111.6547 ANGLE = 26123.9144 DIHED = 37959.2957 1-4 NB = 12578.6756 1-4 EEL = 162918.2319 VDWAALS = 87822.3260 EELEC = -1234274.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 47997.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702982.4098 EKtot = 193348.8754 EPtot = -896331.2852 BOND = 9972.0735 ANGLE = 26424.5185 DIHED = 38062.4657 1-4 NB = 12590.8137 1-4 EEL = 162934.0312 VDWAALS = 88440.6472 EELEC = -1234755.8351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 47998.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702983.6429 EKtot = 193458.0068 EPtot = -896441.6498 BOND = 9941.3748 ANGLE = 26178.1651 DIHED = 38001.9271 1-4 NB = 12649.9832 1-4 EEL = 163211.7231 VDWAALS = 88820.2689 EELEC = -1235245.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 47999.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702985.0419 EKtot = 193651.2740 EPtot = -896636.3159 BOND = 9921.2556 ANGLE = 26242.9262 DIHED = 37984.4293 1-4 NB = 12664.6252 1-4 EEL = 163181.0872 VDWAALS = 88138.7030 EELEC = -1234769.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 48000.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702984.9323 EKtot = 193641.6503 EPtot = -896626.5826 BOND = 10057.6465 ANGLE = 26220.4264 DIHED = 38093.1005 1-4 NB = 12530.9493 1-4 EEL = 162850.0671 VDWAALS = 88123.1699 EELEC = -1234501.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 48001.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702985.6967 EKtot = 193692.5217 EPtot = -896678.2184 BOND = 9833.8676 ANGLE = 26318.4812 DIHED = 37931.6698 1-4 NB = 12648.4067 1-4 EEL = 163023.0822 VDWAALS = 87403.3481 EELEC = -1233837.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 48002.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702979.5475 EKtot = 193415.2934 EPtot = -896394.8409 BOND = 9957.1349 ANGLE = 26209.8468 DIHED = 38011.1574 1-4 NB = 12638.4929 1-4 EEL = 163159.0205 VDWAALS = 87994.1081 EELEC = -1234364.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 48003.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702983.1131 EKtot = 193598.9420 EPtot = -896582.0551 BOND = 10044.4570 ANGLE = 26210.6495 DIHED = 37874.7944 1-4 NB = 12648.1631 1-4 EEL = 163091.0977 VDWAALS = 88181.8033 EELEC = -1234633.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 48004.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702983.9934 EKtot = 194129.8497 EPtot = -897113.8431 BOND = 9986.5321 ANGLE = 26323.9978 DIHED = 37903.0494 1-4 NB = 12526.2469 1-4 EEL = 162800.2837 VDWAALS = 87532.2328 EELEC = -1234186.1858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 48005.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702984.7256 EKtot = 193567.9080 EPtot = -896552.6336 BOND = 9956.6125 ANGLE = 26304.1602 DIHED = 37906.0592 1-4 NB = 12517.8459 1-4 EEL = 163089.2075 VDWAALS = 87928.8206 EELEC = -1234255.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 48006.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702982.4385 EKtot = 193677.1344 EPtot = -896659.5729 BOND = 9968.7989 ANGLE = 26280.3574 DIHED = 38060.7933 1-4 NB = 12572.5964 1-4 EEL = 163076.9489 VDWAALS = 88036.6665 EELEC = -1234655.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 48007.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702985.2682 EKtot = 194088.5909 EPtot = -897073.8590 BOND = 9994.5106 ANGLE = 26116.6450 DIHED = 38073.6447 1-4 NB = 12625.7025 1-4 EEL = 163168.5780 VDWAALS = 87491.5992 EELEC = -1234544.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 48008.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702981.3483 EKtot = 193447.3284 EPtot = -896428.6767 BOND = 9942.7877 ANGLE = 26329.3103 DIHED = 38043.4129 1-4 NB = 12627.2186 1-4 EEL = 163202.8804 VDWAALS = 87736.0417 EELEC = -1234310.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 48009.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702981.8236 EKtot = 193368.5796 EPtot = -896350.4032 BOND = 10016.8793 ANGLE = 26294.3324 DIHED = 37902.9163 1-4 NB = 12571.3473 1-4 EEL = 163134.3588 VDWAALS = 88061.2249 EELEC = -1234331.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 48010.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702978.6495 EKtot = 193849.7757 EPtot = -896828.4252 BOND = 9869.7827 ANGLE = 26464.5448 DIHED = 37989.3607 1-4 NB = 12528.8385 1-4 EEL = 163095.9283 VDWAALS = 88169.8897 EELEC = -1234946.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 48011.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702983.8475 EKtot = 193657.5018 EPtot = -896641.3493 BOND = 9969.1446 ANGLE = 26195.6263 DIHED = 37918.3119 1-4 NB = 12612.9249 1-4 EEL = 163118.0564 VDWAALS = 88518.0597 EELEC = -1234973.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 48012.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702982.1178 EKtot = 194006.0100 EPtot = -896988.1278 BOND = 9958.5302 ANGLE = 26184.5712 DIHED = 38059.4403 1-4 NB = 12634.4216 1-4 EEL = 162976.5066 VDWAALS = 88026.3214 EELEC = -1234827.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 48013.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702982.5403 EKtot = 193608.3786 EPtot = -896590.9189 BOND = 9969.6967 ANGLE = 26063.2878 DIHED = 37841.8470 1-4 NB = 12636.5243 1-4 EEL = 163081.8394 VDWAALS = 87949.0491 EELEC = -1234133.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 48014.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702981.6498 EKtot = 193581.0252 EPtot = -896562.6751 BOND = 9972.9809 ANGLE = 26115.2603 DIHED = 37826.0672 1-4 NB = 12554.1844 1-4 EEL = 163295.0644 VDWAALS = 88025.2179 EELEC = -1234351.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 48015.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702981.3775 EKtot = 193734.8332 EPtot = -896716.2106 BOND = 9892.8600 ANGLE = 26175.7541 DIHED = 37971.4311 1-4 NB = 12659.7956 1-4 EEL = 163020.5407 VDWAALS = 87677.0746 EELEC = -1234113.6667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 48016.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702980.5831 EKtot = 193719.9021 EPtot = -896700.4852 BOND = 9835.3119 ANGLE = 26203.6060 DIHED = 37929.4877 1-4 NB = 12587.9696 1-4 EEL = 163154.7110 VDWAALS = 88049.0010 EELEC = -1234460.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 48017.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702981.0512 EKtot = 193483.7236 EPtot = -896464.7748 BOND = 9997.5543 ANGLE = 26100.8860 DIHED = 37818.3966 1-4 NB = 12604.3276 1-4 EEL = 163157.6933 VDWAALS = 87801.8076 EELEC = -1233945.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 48018.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702984.4103 EKtot = 193607.9988 EPtot = -896592.4090 BOND = 10064.6612 ANGLE = 26076.5302 DIHED = 37973.2056 1-4 NB = 12566.7604 1-4 EEL = 163016.0056 VDWAALS = 88469.9363 EELEC = -1234759.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 48019.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702980.4336 EKtot = 193755.1346 EPtot = -896735.5683 BOND = 9967.7046 ANGLE = 26029.7763 DIHED = 37917.7546 1-4 NB = 12661.4722 1-4 EEL = 163107.5771 VDWAALS = 88814.1435 EELEC = -1235233.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 48020.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702979.8156 EKtot = 194211.6348 EPtot = -897191.4503 BOND = 9767.5677 ANGLE = 26347.2023 DIHED = 37881.0387 1-4 NB = 12588.7030 1-4 EEL = 162950.7455 VDWAALS = 87584.3585 EELEC = -1234311.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 48021.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702981.2326 EKtot = 193699.1507 EPtot = -896680.3833 BOND = 10048.3965 ANGLE = 26310.8761 DIHED = 37888.3523 1-4 NB = 12641.9621 1-4 EEL = 163339.7952 VDWAALS = 87991.4989 EELEC = -1234901.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 48022.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702984.2838 EKtot = 193856.7060 EPtot = -896840.9898 BOND = 9980.0432 ANGLE = 26138.0953 DIHED = 37918.1851 1-4 NB = 12620.4572 1-4 EEL = 163219.1454 VDWAALS = 87589.9070 EELEC = -1234306.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 48023.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702985.2298 EKtot = 194148.4638 EPtot = -897133.6936 BOND = 10024.7584 ANGLE = 25974.2997 DIHED = 37941.3682 1-4 NB = 12570.7347 1-4 EEL = 163232.5513 VDWAALS = 88626.0713 EELEC = -1235503.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 48024.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702987.4907 EKtot = 193771.2291 EPtot = -896758.7198 BOND = 9882.8765 ANGLE = 26253.0586 DIHED = 38005.6454 1-4 NB = 12634.0487 1-4 EEL = 163200.8819 VDWAALS = 87143.2465 EELEC = -1233878.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 48025.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702982.8855 EKtot = 193847.9953 EPtot = -896830.8808 BOND = 9819.3185 ANGLE = 26297.1295 DIHED = 37975.1307 1-4 NB = 12561.6425 1-4 EEL = 163027.2996 VDWAALS = 86834.8630 EELEC = -1233346.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 48026.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702981.6696 EKtot = 193339.0367 EPtot = -896320.7063 BOND = 9906.8823 ANGLE = 26389.5823 DIHED = 38029.3114 1-4 NB = 12605.0103 1-4 EEL = 163026.4941 VDWAALS = 87582.4228 EELEC = -1233860.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 48027.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702981.3015 EKtot = 193458.0789 EPtot = -896439.3804 BOND = 10093.3446 ANGLE = 26334.3832 DIHED = 37996.0510 1-4 NB = 12631.2718 1-4 EEL = 163203.0860 VDWAALS = 87662.5508 EELEC = -1234360.0677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 48028.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702983.1396 EKtot = 193960.0172 EPtot = -896943.1568 BOND = 9879.2689 ANGLE = 26311.8372 DIHED = 38069.7132 1-4 NB = 12641.4237 1-4 EEL = 163137.1640 VDWAALS = 88088.9465 EELEC = -1235071.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 48029.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702981.7823 EKtot = 193405.6997 EPtot = -896387.4820 BOND = 9999.5071 ANGLE = 26380.0836 DIHED = 38050.2840 1-4 NB = 12625.7003 1-4 EEL = 163036.3818 VDWAALS = 88152.0937 EELEC = -1234631.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 48030.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702987.0424 EKtot = 193943.7890 EPtot = -896930.8313 BOND = 9871.1637 ANGLE = 26374.5340 DIHED = 38015.1565 1-4 NB = 12692.4764 1-4 EEL = 163231.6055 VDWAALS = 88416.0819 EELEC = -1235531.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 48031.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702985.3878 EKtot = 194218.5478 EPtot = -897203.9356 BOND = 9851.0751 ANGLE = 26074.0327 DIHED = 38016.4276 1-4 NB = 12611.5889 1-4 EEL = 163113.8722 VDWAALS = 87500.4119 EELEC = -1234371.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 48032.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702983.2329 EKtot = 193636.1428 EPtot = -896619.3757 BOND = 10000.8109 ANGLE = 26135.1660 DIHED = 38044.4262 1-4 NB = 12605.1679 1-4 EEL = 163057.0603 VDWAALS = 87908.7184 EELEC = -1234370.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 48033.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702984.3673 EKtot = 193660.0711 EPtot = -896644.4384 BOND = 9884.6941 ANGLE = 26392.4042 DIHED = 37989.9315 1-4 NB = 12706.0127 1-4 EEL = 163145.0253 VDWAALS = 87664.3762 EELEC = -1234426.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 48034.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702979.9503 EKtot = 193916.4289 EPtot = -896896.3792 BOND = 10016.8387 ANGLE = 26060.9674 DIHED = 37946.6938 1-4 NB = 12650.7643 1-4 EEL = 163041.7140 VDWAALS = 87459.7937 EELEC = -1234073.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 48035.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702984.4326 EKtot = 193894.5832 EPtot = -896879.0158 BOND = 9875.1819 ANGLE = 26160.7850 DIHED = 38015.7610 1-4 NB = 12645.5506 1-4 EEL = 163194.7431 VDWAALS = 88166.3076 EELEC = -1234937.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 48036.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702979.0493 EKtot = 193857.7899 EPtot = -896836.8392 BOND = 9838.6640 ANGLE = 26364.6637 DIHED = 37860.6184 1-4 NB = 12630.4736 1-4 EEL = 162946.9840 VDWAALS = 87675.2057 EELEC = -1234153.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 48037.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702981.8729 EKtot = 193909.5699 EPtot = -896891.4427 BOND = 9744.4209 ANGLE = 26262.2127 DIHED = 37998.3973 1-4 NB = 12651.6969 1-4 EEL = 162938.1516 VDWAALS = 88045.4847 EELEC = -1234531.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 48038.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702981.0766 EKtot = 193698.6433 EPtot = -896679.7199 BOND = 10001.6580 ANGLE = 26223.5018 DIHED = 37976.1287 1-4 NB = 12599.1307 1-4 EEL = 163002.0814 VDWAALS = 88059.3115 EELEC = -1234541.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 48039.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702983.9620 EKtot = 193653.7273 EPtot = -896637.6893 BOND = 9860.8647 ANGLE = 26220.5926 DIHED = 38065.5421 1-4 NB = 12598.9492 1-4 EEL = 163197.0295 VDWAALS = 88477.9528 EELEC = -1235058.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 48040.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702978.9787 EKtot = 193821.8072 EPtot = -896800.7859 BOND = 9940.0037 ANGLE = 26257.7372 DIHED = 37934.9470 1-4 NB = 12614.3828 1-4 EEL = 163087.6212 VDWAALS = 87799.4241 EELEC = -1234434.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 48041.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702977.2965 EKtot = 193539.6944 EPtot = -896516.9909 BOND = 9897.1469 ANGLE = 26519.5657 DIHED = 37989.6370 1-4 NB = 12641.1146 1-4 EEL = 163070.7926 VDWAALS = 87616.9561 EELEC = -1234252.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 48042.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702983.6720 EKtot = 193729.6670 EPtot = -896713.3389 BOND = 9913.4682 ANGLE = 26429.1434 DIHED = 37887.6133 1-4 NB = 12646.3848 1-4 EEL = 163037.0222 VDWAALS = 87795.1243 EELEC = -1234422.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 48043.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702979.6746 EKtot = 193899.3045 EPtot = -896878.9791 BOND = 10004.8319 ANGLE = 26317.8461 DIHED = 37923.8987 1-4 NB = 12570.9732 1-4 EEL = 163089.5111 VDWAALS = 87674.3230 EELEC = -1234460.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 48044.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702980.4693 EKtot = 193779.0251 EPtot = -896759.4943 BOND = 10013.3083 ANGLE = 26210.4042 DIHED = 38036.3318 1-4 NB = 12621.2910 1-4 EEL = 163208.6551 VDWAALS = 87513.2367 EELEC = -1234362.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 48045.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702983.0352 EKtot = 194066.8133 EPtot = -897049.8485 BOND = 9946.9076 ANGLE = 26099.6797 DIHED = 37941.0859 1-4 NB = 12636.3786 1-4 EEL = 163264.2510 VDWAALS = 88445.3216 EELEC = -1235383.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 48046.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -702982.1773 EKtot = 194441.3856 EPtot = -897423.5629 BOND = 9844.4569 ANGLE = 26144.8777 DIHED = 37986.2867 1-4 NB = 12598.3172 1-4 EEL = 163210.8699 VDWAALS = 89000.2283 EELEC = -1236208.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 48047.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702986.4716 EKtot = 193683.1723 EPtot = -896669.6440 BOND = 9826.5664 ANGLE = 25987.4149 DIHED = 37958.7103 1-4 NB = 12595.8311 1-4 EEL = 163219.9536 VDWAALS = 88046.7834 EELEC = -1234304.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 48048.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702980.2806 EKtot = 193469.0548 EPtot = -896449.3354 BOND = 9964.6290 ANGLE = 26166.6253 DIHED = 38091.5876 1-4 NB = 12599.1960 1-4 EEL = 163111.0355 VDWAALS = 87963.8575 EELEC = -1234346.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 48049.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702981.8795 EKtot = 193427.0100 EPtot = -896408.8895 BOND = 9855.7725 ANGLE = 26235.7492 DIHED = 37957.4938 1-4 NB = 12676.6566 1-4 EEL = 163203.9895 VDWAALS = 88472.4686 EELEC = -1234811.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 48050.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702979.6334 EKtot = 193365.6967 EPtot = -896345.3300 BOND = 9958.3114 ANGLE = 26401.4543 DIHED = 37918.5067 1-4 NB = 12630.4959 1-4 EEL = 163119.0029 VDWAALS = 87890.2658 EELEC = -1234263.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 48051.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702979.3402 EKtot = 193817.5102 EPtot = -896796.8504 BOND = 9881.4503 ANGLE = 26447.1339 DIHED = 37901.8810 1-4 NB = 12545.7546 1-4 EEL = 162992.3057 VDWAALS = 87739.6776 EELEC = -1234305.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 48052.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702981.2178 EKtot = 194293.0729 EPtot = -897274.2907 BOND = 9936.3060 ANGLE = 26410.0204 DIHED = 37941.9388 1-4 NB = 12603.2983 1-4 EEL = 163008.5406 VDWAALS = 87619.7538 EELEC = -1234794.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 48053.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702980.0303 EKtot = 193591.6501 EPtot = -896571.6804 BOND = 10008.1168 ANGLE = 26315.5984 DIHED = 38039.6607 1-4 NB = 12569.4487 1-4 EEL = 163093.2335 VDWAALS = 87509.0808 EELEC = -1234106.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 48054.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702980.0898 EKtot = 194000.7023 EPtot = -896980.7921 BOND = 9877.5521 ANGLE = 26387.0962 DIHED = 37965.8106 1-4 NB = 12637.0934 1-4 EEL = 162970.1551 VDWAALS = 87956.9249 EELEC = -1234775.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 48055.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702979.8802 EKtot = 193793.0622 EPtot = -896772.9424 BOND = 9974.8211 ANGLE = 26294.0925 DIHED = 37996.4377 1-4 NB = 12652.7010 1-4 EEL = 163195.5437 VDWAALS = 87493.6314 EELEC = -1234380.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 48056.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702980.4023 EKtot = 193797.4063 EPtot = -896777.8085 BOND = 9841.4385 ANGLE = 26433.1388 DIHED = 38058.5339 1-4 NB = 12610.2681 1-4 EEL = 162955.4485 VDWAALS = 88454.9644 EELEC = -1235131.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 48057.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702977.2507 EKtot = 194060.1412 EPtot = -897037.3919 BOND = 9948.4707 ANGLE = 26442.5102 DIHED = 37990.5666 1-4 NB = 12605.5754 1-4 EEL = 163043.6585 VDWAALS = 88278.9831 EELEC = -1235347.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 48058.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702980.4356 EKtot = 193500.0528 EPtot = -896480.4884 BOND = 9975.6884 ANGLE = 26229.4612 DIHED = 37865.4458 1-4 NB = 12661.2965 1-4 EEL = 163031.5850 VDWAALS = 88099.1139 EELEC = -1234343.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 48059.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702986.9284 EKtot = 193968.2352 EPtot = -896955.1635 BOND = 9875.0445 ANGLE = 26304.0743 DIHED = 37897.2603 1-4 NB = 12666.2837 1-4 EEL = 163065.9443 VDWAALS = 87382.8363 EELEC = -1234146.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 48060.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702979.2178 EKtot = 193202.5126 EPtot = -896181.7303 BOND = 9923.2496 ANGLE = 26401.0987 DIHED = 38027.7064 1-4 NB = 12625.2847 1-4 EEL = 163135.8379 VDWAALS = 87707.7732 EELEC = -1234002.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 48061.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702980.5392 EKtot = 193714.5888 EPtot = -896695.1281 BOND = 10094.4896 ANGLE = 26184.3981 DIHED = 37970.1817 1-4 NB = 12630.2473 1-4 EEL = 163154.1625 VDWAALS = 87797.6841 EELEC = -1234526.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 48062.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702978.0707 EKtot = 193890.5689 EPtot = -896868.6396 BOND = 9996.6444 ANGLE = 26160.1377 DIHED = 38004.7649 1-4 NB = 12528.4580 1-4 EEL = 163053.0528 VDWAALS = 87356.0505 EELEC = -1233967.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 48063.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702985.3129 EKtot = 193956.2382 EPtot = -896941.5511 BOND = 9877.9731 ANGLE = 26176.8006 DIHED = 38012.3390 1-4 NB = 12615.8170 1-4 EEL = 163102.5773 VDWAALS = 88081.9632 EELEC = -1234809.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 48064.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702981.5215 EKtot = 193545.9699 EPtot = -896527.4914 BOND = 9865.4149 ANGLE = 26185.6442 DIHED = 37960.7194 1-4 NB = 12638.3508 1-4 EEL = 163143.5636 VDWAALS = 88432.4441 EELEC = -1234753.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 48065.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702982.6186 EKtot = 193788.3634 EPtot = -896770.9820 BOND = 9957.0455 ANGLE = 26324.2088 DIHED = 38017.5735 1-4 NB = 12526.1268 1-4 EEL = 163009.1375 VDWAALS = 88387.5536 EELEC = -1234992.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 48066.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702979.2393 EKtot = 193793.1201 EPtot = -896772.3593 BOND = 9870.1839 ANGLE = 26362.0218 DIHED = 37957.8525 1-4 NB = 12611.9908 1-4 EEL = 163119.7762 VDWAALS = 88092.6081 EELEC = -1234786.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 48067.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702980.9387 EKtot = 193824.4751 EPtot = -896805.4137 BOND = 9844.5297 ANGLE = 26216.6436 DIHED = 37928.8825 1-4 NB = 12702.2531 1-4 EEL = 163169.6419 VDWAALS = 88633.1386 EELEC = -1235300.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 48068.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702982.6251 EKtot = 194087.8663 EPtot = -897070.4914 BOND = 9894.4412 ANGLE = 26165.0156 DIHED = 38046.4069 1-4 NB = 12617.6147 1-4 EEL = 163086.6685 VDWAALS = 87918.0833 EELEC = -1234798.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 48069.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -702980.4594 EKtot = 194535.2248 EPtot = -897515.6841 BOND = 9819.9150 ANGLE = 26159.9046 DIHED = 38087.6015 1-4 NB = 12678.1228 1-4 EEL = 163125.2852 VDWAALS = 87925.1901 EELEC = -1235311.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 48070.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702982.0959 EKtot = 193682.4782 EPtot = -896664.5741 BOND = 9894.5788 ANGLE = 26155.3539 DIHED = 37980.1338 1-4 NB = 12673.9188 1-4 EEL = 163010.2047 VDWAALS = 87835.7050 EELEC = -1234214.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 48071.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702977.8071 EKtot = 193554.7767 EPtot = -896532.5838 BOND = 9921.7842 ANGLE = 26420.1208 DIHED = 37910.3932 1-4 NB = 12689.1365 1-4 EEL = 162964.8530 VDWAALS = 87945.3129 EELEC = -1234384.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 48072.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702982.6183 EKtot = 194310.7872 EPtot = -897293.4056 BOND = 9870.2420 ANGLE = 26581.6487 DIHED = 37999.9868 1-4 NB = 12555.0493 1-4 EEL = 162935.6233 VDWAALS = 88216.4145 EELEC = -1235452.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 48073.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702980.0353 EKtot = 193967.5386 EPtot = -896947.5739 BOND = 9942.5706 ANGLE = 26337.2453 DIHED = 38023.0666 1-4 NB = 12613.5866 1-4 EEL = 162981.9518 VDWAALS = 88401.9565 EELEC = -1235247.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 48074.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702976.9053 EKtot = 193326.7600 EPtot = -896303.6654 BOND = 10055.1066 ANGLE = 26119.0311 DIHED = 37933.3660 1-4 NB = 12573.8594 1-4 EEL = 163005.5823 VDWAALS = 88057.4779 EELEC = -1234048.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 48075.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702983.6596 EKtot = 193950.8920 EPtot = -896934.5516 BOND = 9918.9089 ANGLE = 26052.4886 DIHED = 37989.1477 1-4 NB = 12640.2825 1-4 EEL = 163188.9428 VDWAALS = 87745.8126 EELEC = -1234470.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 48076.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702979.9482 EKtot = 193259.9937 EPtot = -896239.9419 BOND = 9802.4263 ANGLE = 26226.9257 DIHED = 37871.2393 1-4 NB = 12666.8492 1-4 EEL = 163332.8414 VDWAALS = 86944.4559 EELEC = -1233084.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 48077.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702982.4998 EKtot = 194230.1000 EPtot = -897212.5998 BOND = 9787.4367 ANGLE = 26170.4257 DIHED = 37876.8064 1-4 NB = 12648.4878 1-4 EEL = 163040.6615 VDWAALS = 88119.0616 EELEC = -1234855.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 48078.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702979.1345 EKtot = 193707.9143 EPtot = -896687.0489 BOND = 10046.4315 ANGLE = 26250.2731 DIHED = 37900.6512 1-4 NB = 12631.1238 1-4 EEL = 163024.5688 VDWAALS = 87452.2514 EELEC = -1233992.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 48079.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702981.9985 EKtot = 194022.3791 EPtot = -897004.3777 BOND = 9819.1407 ANGLE = 26263.9444 DIHED = 37898.5891 1-4 NB = 12643.2881 1-4 EEL = 163208.6088 VDWAALS = 87940.0802 EELEC = -1234778.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 48080.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702983.0283 EKtot = 193969.1134 EPtot = -896952.1416 BOND = 10015.8869 ANGLE = 26157.4434 DIHED = 38027.7846 1-4 NB = 12536.9499 1-4 EEL = 163005.8720 VDWAALS = 88486.8913 EELEC = -1235182.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 48081.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702980.5257 EKtot = 193904.8585 EPtot = -896885.3842 BOND = 9867.4133 ANGLE = 26143.6394 DIHED = 38048.2777 1-4 NB = 12623.5314 1-4 EEL = 163018.1489 VDWAALS = 87909.9764 EELEC = -1234496.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 48082.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702983.2006 EKtot = 193841.4621 EPtot = -896824.6627 BOND = 9830.7780 ANGLE = 26107.5086 DIHED = 37937.9204 1-4 NB = 12584.8091 1-4 EEL = 163135.3649 VDWAALS = 87965.0645 EELEC = -1234386.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 48083.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702982.9475 EKtot = 193864.6329 EPtot = -896847.5805 BOND = 9780.8678 ANGLE = 26125.0175 DIHED = 37902.1456 1-4 NB = 12636.0785 1-4 EEL = 163190.1105 VDWAALS = 87617.9530 EELEC = -1234099.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 48084.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702980.0769 EKtot = 194242.1509 EPtot = -897222.2278 BOND = 9866.8149 ANGLE = 26022.5454 DIHED = 37977.4599 1-4 NB = 12681.4826 1-4 EEL = 163172.9068 VDWAALS = 87891.9982 EELEC = -1234835.4356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 48085.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702979.1337 EKtot = 193715.9817 EPtot = -896695.1154 BOND = 9894.2617 ANGLE = 26204.9765 DIHED = 38056.4598 1-4 NB = 12582.0993 1-4 EEL = 163001.1542 VDWAALS = 87999.9776 EELEC = -1234434.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 48086.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702979.9646 EKtot = 193951.6716 EPtot = -896931.6362 BOND = 9837.5921 ANGLE = 26288.5161 DIHED = 38094.4515 1-4 NB = 12594.2523 1-4 EEL = 163108.8639 VDWAALS = 88412.1288 EELEC = -1235267.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 48087.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702981.0109 EKtot = 193715.5241 EPtot = -896696.5350 BOND = 9927.0501 ANGLE = 26225.5492 DIHED = 38043.2945 1-4 NB = 12719.6476 1-4 EEL = 163230.5918 VDWAALS = 88343.2717 EELEC = -1235185.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 48088.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702983.3265 EKtot = 193771.9411 EPtot = -896755.2677 BOND = 9973.1341 ANGLE = 26153.7620 DIHED = 37993.9258 1-4 NB = 12659.6126 1-4 EEL = 163217.0189 VDWAALS = 87858.4101 EELEC = -1234611.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 48089.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702980.9571 EKtot = 194178.3309 EPtot = -897159.2880 BOND = 9953.2101 ANGLE = 26135.8796 DIHED = 37993.4335 1-4 NB = 12592.6637 1-4 EEL = 163144.8605 VDWAALS = 87791.8816 EELEC = -1234771.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 48090.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702980.7306 EKtot = 193359.6306 EPtot = -896340.3612 BOND = 9925.1534 ANGLE = 26364.2724 DIHED = 38025.2682 1-4 NB = 12651.7183 1-4 EEL = 163220.4949 VDWAALS = 88603.3636 EELEC = -1235130.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 48091.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702979.3517 EKtot = 193851.9154 EPtot = -896831.2671 BOND = 9914.1826 ANGLE = 26346.1430 DIHED = 38019.3101 1-4 NB = 12685.4901 1-4 EEL = 163167.5428 VDWAALS = 89284.5913 EELEC = -1236248.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 48092.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702977.9356 EKtot = 193988.1283 EPtot = -896966.0639 BOND = 9927.9287 ANGLE = 26295.2756 DIHED = 37916.0285 1-4 NB = 12646.5401 1-4 EEL = 163403.7666 VDWAALS = 88174.3544 EELEC = -1235329.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 48093.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702978.8379 EKtot = 193663.7800 EPtot = -896642.6179 BOND = 9947.2381 ANGLE = 26288.5795 DIHED = 37933.8284 1-4 NB = 12673.7506 1-4 EEL = 163105.1901 VDWAALS = 88579.0412 EELEC = -1235170.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 48094.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702981.9922 EKtot = 193411.0747 EPtot = -896393.0669 BOND = 9936.9994 ANGLE = 26394.5652 DIHED = 37890.1503 1-4 NB = 12603.6215 1-4 EEL = 163042.3814 VDWAALS = 87430.6626 EELEC = -1233691.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 48095.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702981.1325 EKtot = 193463.4396 EPtot = -896444.5721 BOND = 9876.3880 ANGLE = 26417.1538 DIHED = 37999.5911 1-4 NB = 12678.1809 1-4 EEL = 163149.1353 VDWAALS = 88207.3597 EELEC = -1234772.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 48096.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702981.1666 EKtot = 193821.5748 EPtot = -896802.7414 BOND = 9952.0068 ANGLE = 26448.1128 DIHED = 38000.3933 1-4 NB = 12676.4460 1-4 EEL = 163116.5123 VDWAALS = 88566.6808 EELEC = -1235562.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 48097.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702981.9341 EKtot = 193885.9021 EPtot = -896867.8362 BOND = 9822.5241 ANGLE = 26374.2532 DIHED = 37990.8303 1-4 NB = 12635.2901 1-4 EEL = 163179.6283 VDWAALS = 87678.7086 EELEC = -1234549.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 48098.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702980.5651 EKtot = 193684.1643 EPtot = -896664.7294 BOND = 9944.5038 ANGLE = 26116.8843 DIHED = 37979.2695 1-4 NB = 12628.6170 1-4 EEL = 163313.6701 VDWAALS = 88219.2073 EELEC = -1234866.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 48099.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702985.7451 EKtot = 194038.6078 EPtot = -897024.3528 BOND = 9944.3677 ANGLE = 26263.5550 DIHED = 38014.1262 1-4 NB = 12693.8965 1-4 EEL = 163479.2462 VDWAALS = 88312.9890 EELEC = -1235732.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 48100.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702981.3748 EKtot = 193780.5581 EPtot = -896761.9329 BOND = 10085.3436 ANGLE = 26471.9793 DIHED = 38018.3584 1-4 NB = 12572.9684 1-4 EEL = 162934.5538 VDWAALS = 88570.6788 EELEC = -1235415.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 48101.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702980.9308 EKtot = 193513.2861 EPtot = -896494.2169 BOND = 9941.8513 ANGLE = 26435.9453 DIHED = 37941.4873 1-4 NB = 12545.0009 1-4 EEL = 163136.6524 VDWAALS = 88202.0012 EELEC = -1234697.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 48102.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702983.0222 EKtot = 193529.0489 EPtot = -896512.0711 BOND = 10073.1695 ANGLE = 26249.2610 DIHED = 37970.8901 1-4 NB = 12620.8917 1-4 EEL = 163250.6770 VDWAALS = 87876.0931 EELEC = -1234553.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 48103.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702980.7193 EKtot = 193860.5887 EPtot = -896841.3080 BOND = 9923.9628 ANGLE = 26427.0572 DIHED = 38135.5742 1-4 NB = 12663.9319 1-4 EEL = 163192.4681 VDWAALS = 87983.5634 EELEC = -1235167.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 48104.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702982.6910 EKtot = 193863.6315 EPtot = -896846.3224 BOND = 9940.6864 ANGLE = 26239.1116 DIHED = 37993.5510 1-4 NB = 12671.1925 1-4 EEL = 163171.9714 VDWAALS = 88240.0145 EELEC = -1235102.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 48105.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702983.5675 EKtot = 193689.7071 EPtot = -896673.2746 BOND = 9916.9482 ANGLE = 26394.4834 DIHED = 37979.4610 1-4 NB = 12623.5297 1-4 EEL = 163163.1473 VDWAALS = 86884.9878 EELEC = -1233635.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 48106.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702983.2644 EKtot = 193719.6542 EPtot = -896702.9186 BOND = 9996.4890 ANGLE = 26122.2365 DIHED = 38049.9256 1-4 NB = 12637.5342 1-4 EEL = 162967.3007 VDWAALS = 87916.8064 EELEC = -1234393.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 48107.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702979.2511 EKtot = 193906.5287 EPtot = -896885.7798 BOND = 10053.5291 ANGLE = 26313.5088 DIHED = 37881.5789 1-4 NB = 12630.0085 1-4 EEL = 163173.4876 VDWAALS = 87681.3020 EELEC = -1234619.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 48108.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -702977.3739 EKtot = 193025.1058 EPtot = -896002.4797 BOND = 10003.8043 ANGLE = 26523.0913 DIHED = 38073.5036 1-4 NB = 12653.0944 1-4 EEL = 163176.5720 VDWAALS = 88733.5840 EELEC = -1235166.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 48109.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702979.9187 EKtot = 193693.6354 EPtot = -896673.5541 BOND = 10027.5986 ANGLE = 26257.9335 DIHED = 37999.5701 1-4 NB = 12566.4223 1-4 EEL = 163050.6898 VDWAALS = 88313.9665 EELEC = -1234889.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 48110.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702980.2245 EKtot = 193591.9690 EPtot = -896572.1935 BOND = 9977.9483 ANGLE = 26250.1312 DIHED = 37891.0113 1-4 NB = 12648.1725 1-4 EEL = 163050.5039 VDWAALS = 87723.7010 EELEC = -1234113.6616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 48111.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702980.4991 EKtot = 193639.3693 EPtot = -896619.8684 BOND = 9948.3165 ANGLE = 26367.0082 DIHED = 37881.3394 1-4 NB = 12658.1574 1-4 EEL = 163188.8094 VDWAALS = 88805.8918 EELEC = -1235469.3911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 48112.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -702981.9521 EKtot = 193056.9337 EPtot = -896038.8858 BOND = 9993.2204 ANGLE = 26178.0980 DIHED = 38037.8388 1-4 NB = 12603.6116 1-4 EEL = 163102.4504 VDWAALS = 88695.2184 EELEC = -1234649.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 48113.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702979.1307 EKtot = 193923.6849 EPtot = -896902.8156 BOND = 10016.9867 ANGLE = 26496.5124 DIHED = 37929.3394 1-4 NB = 12587.7463 1-4 EEL = 162995.2966 VDWAALS = 88603.5674 EELEC = -1235532.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 48114.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702985.0317 EKtot = 193882.3345 EPtot = -896867.3662 BOND = 10052.0715 ANGLE = 26267.6601 DIHED = 37944.6740 1-4 NB = 12577.7084 1-4 EEL = 163013.8131 VDWAALS = 87565.9201 EELEC = -1234289.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 48115.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702980.0677 EKtot = 193674.0927 EPtot = -896654.1604 BOND = 9862.2217 ANGLE = 26441.7605 DIHED = 38037.1185 1-4 NB = 12531.1033 1-4 EEL = 163093.6185 VDWAALS = 88255.1777 EELEC = -1234875.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 48116.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702978.3259 EKtot = 193942.3111 EPtot = -896920.6370 BOND = 9997.0236 ANGLE = 26474.3441 DIHED = 37988.1893 1-4 NB = 12530.1019 1-4 EEL = 162972.4858 VDWAALS = 88853.1295 EELEC = -1235735.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 48117.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702982.4700 EKtot = 194119.0153 EPtot = -897101.4852 BOND = 9771.1000 ANGLE = 26362.2068 DIHED = 37926.3092 1-4 NB = 12648.5808 1-4 EEL = 163046.2502 VDWAALS = 87903.6422 EELEC = -1234759.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 48118.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702979.8060 EKtot = 193409.3825 EPtot = -896389.1885 BOND = 9919.4344 ANGLE = 26340.1963 DIHED = 37903.2896 1-4 NB = 12613.8523 1-4 EEL = 162893.6621 VDWAALS = 88570.0806 EELEC = -1234629.7037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 48119.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702982.5260 EKtot = 194264.8730 EPtot = -897247.3990 BOND = 9828.0478 ANGLE = 26410.9706 DIHED = 38008.0691 1-4 NB = 12625.6169 1-4 EEL = 163125.0439 VDWAALS = 88661.3628 EELEC = -1235906.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 48120.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702982.0951 EKtot = 193556.9568 EPtot = -896539.0519 BOND = 9820.5949 ANGLE = 26362.4898 DIHED = 38010.9396 1-4 NB = 12610.2260 1-4 EEL = 163003.4778 VDWAALS = 87749.0226 EELEC = -1234095.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 48121.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702978.1747 EKtot = 193722.2489 EPtot = -896700.4236 BOND = 10040.1343 ANGLE = 26101.9024 DIHED = 37890.0664 1-4 NB = 12593.1014 1-4 EEL = 162919.4218 VDWAALS = 88482.0252 EELEC = -1234727.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 48122.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702982.8138 EKtot = 194186.2468 EPtot = -897169.0606 BOND = 9989.0950 ANGLE = 26197.0863 DIHED = 37908.2971 1-4 NB = 12605.9165 1-4 EEL = 163283.1001 VDWAALS = 87989.3221 EELEC = -1235141.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 48123.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702986.9735 EKtot = 193468.9878 EPtot = -896455.9613 BOND = 9939.2912 ANGLE = 26199.7132 DIHED = 38025.8701 1-4 NB = 12597.3110 1-4 EEL = 163081.6426 VDWAALS = 88038.3671 EELEC = -1234338.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 48124.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702983.3796 EKtot = 193379.0085 EPtot = -896362.3881 BOND = 9881.9710 ANGLE = 26324.5567 DIHED = 37903.2166 1-4 NB = 12702.4548 1-4 EEL = 163079.2437 VDWAALS = 87480.0625 EELEC = -1233733.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 48125.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702978.6355 EKtot = 193682.2671 EPtot = -896660.9026 BOND = 9889.2629 ANGLE = 26509.7533 DIHED = 37964.4751 1-4 NB = 12578.4283 1-4 EEL = 163067.0435 VDWAALS = 88285.5270 EELEC = -1234955.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 48126.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702983.7336 EKtot = 193854.7744 EPtot = -896838.5080 BOND = 9893.6630 ANGLE = 26453.1640 DIHED = 37964.8615 1-4 NB = 12610.3452 1-4 EEL = 163024.8062 VDWAALS = 88032.9316 EELEC = -1234818.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 48127.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702985.0167 EKtot = 193921.1457 EPtot = -896906.1623 BOND = 9967.5777 ANGLE = 26146.6189 DIHED = 37927.1199 1-4 NB = 12596.4937 1-4 EEL = 163124.2342 VDWAALS = 87589.3404 EELEC = -1234257.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 48128.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702981.1522 EKtot = 193450.5980 EPtot = -896431.7502 BOND = 10039.3781 ANGLE = 26536.2359 DIHED = 37934.2455 1-4 NB = 12646.7228 1-4 EEL = 163033.9565 VDWAALS = 88215.0638 EELEC = -1234837.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 48129.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702986.4105 EKtot = 193824.6953 EPtot = -896811.1058 BOND = 10046.9451 ANGLE = 26383.1766 DIHED = 38085.9063 1-4 NB = 12650.9766 1-4 EEL = 162906.9206 VDWAALS = 87616.8392 EELEC = -1234501.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 48130.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702980.0922 EKtot = 193255.5769 EPtot = -896235.6691 BOND = 10063.1590 ANGLE = 26252.3404 DIHED = 37982.6553 1-4 NB = 12661.3204 1-4 EEL = 162980.8766 VDWAALS = 87820.9698 EELEC = -1233996.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 48131.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702978.8964 EKtot = 193998.2526 EPtot = -896977.1489 BOND = 10116.2424 ANGLE = 26348.6597 DIHED = 37943.2080 1-4 NB = 12632.0879 1-4 EEL = 163075.3234 VDWAALS = 88399.6581 EELEC = -1235492.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 48132.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702981.0821 EKtot = 193636.5891 EPtot = -896617.6712 BOND = 9815.4660 ANGLE = 26423.7475 DIHED = 37795.7522 1-4 NB = 12685.4577 1-4 EEL = 163183.4537 VDWAALS = 88332.2292 EELEC = -1234853.7773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 48133.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702984.8975 EKtot = 194188.2266 EPtot = -897173.1241 BOND = 10086.6574 ANGLE = 26185.2336 DIHED = 37937.2931 1-4 NB = 12623.5218 1-4 EEL = 163231.6219 VDWAALS = 88267.1404 EELEC = -1235504.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 48134.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702982.8196 EKtot = 193784.9047 EPtot = -896767.7243 BOND = 10005.7833 ANGLE = 26285.7988 DIHED = 37922.2010 1-4 NB = 12677.8328 1-4 EEL = 163149.8647 VDWAALS = 88892.9502 EELEC = -1235702.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 48135.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702984.5613 EKtot = 193714.5799 EPtot = -896699.1412 BOND = 9994.3789 ANGLE = 26359.3713 DIHED = 37922.2680 1-4 NB = 12647.3100 1-4 EEL = 162968.9401 VDWAALS = 87856.2588 EELEC = -1234447.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 48136.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702987.3688 EKtot = 193722.4929 EPtot = -896709.8616 BOND = 9913.9410 ANGLE = 26206.8770 DIHED = 38050.2927 1-4 NB = 12650.7579 1-4 EEL = 163318.3017 VDWAALS = 88578.3094 EELEC = -1235428.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 48137.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702980.3090 EKtot = 193425.5810 EPtot = -896405.8900 BOND = 9892.8391 ANGLE = 26421.0606 DIHED = 38006.9755 1-4 NB = 12624.2656 1-4 EEL = 163269.9198 VDWAALS = 88580.5961 EELEC = -1235201.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 48138.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -702979.3816 EKtot = 193030.9808 EPtot = -896010.3624 BOND = 9948.9386 ANGLE = 26322.1697 DIHED = 38030.9807 1-4 NB = 12667.4586 1-4 EEL = 163069.2923 VDWAALS = 87872.5110 EELEC = -1233921.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 48139.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702981.0998 EKtot = 194005.4491 EPtot = -896986.5488 BOND = 10018.4669 ANGLE = 26282.6253 DIHED = 37962.2063 1-4 NB = 12618.1420 1-4 EEL = 162992.8342 VDWAALS = 88188.0821 EELEC = -1235048.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 48140.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -702977.5076 EKtot = 193115.7299 EPtot = -896093.2376 BOND = 9912.0753 ANGLE = 26480.7191 DIHED = 38069.9492 1-4 NB = 12594.3455 1-4 EEL = 162986.4620 VDWAALS = 87442.3104 EELEC = -1233579.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 48141.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702983.6395 EKtot = 193989.5647 EPtot = -896973.2042 BOND = 9986.2215 ANGLE = 26201.6063 DIHED = 38116.2135 1-4 NB = 12605.6645 1-4 EEL = 163086.2143 VDWAALS = 87573.7609 EELEC = -1234542.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 48142.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702981.0306 EKtot = 193333.4048 EPtot = -896314.4355 BOND = 10057.8483 ANGLE = 26308.8345 DIHED = 37910.3390 1-4 NB = 12728.1473 1-4 EEL = 163238.4380 VDWAALS = 88142.1091 EELEC = -1234700.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 48143.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702980.6030 EKtot = 193794.0544 EPtot = -896774.6574 BOND = 10026.9858 ANGLE = 26178.7822 DIHED = 38042.9711 1-4 NB = 12677.4708 1-4 EEL = 163171.8722 VDWAALS = 88292.9241 EELEC = -1235165.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 48144.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702980.4787 EKtot = 193352.0969 EPtot = -896332.5756 BOND = 9943.8773 ANGLE = 26449.1794 DIHED = 37875.5782 1-4 NB = 12613.5565 1-4 EEL = 163033.9879 VDWAALS = 87673.2565 EELEC = -1233922.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 48145.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702979.5311 EKtot = 193282.0378 EPtot = -896261.5689 BOND = 9933.9574 ANGLE = 26257.5099 DIHED = 37975.0188 1-4 NB = 12581.5986 1-4 EEL = 162901.6621 VDWAALS = 87820.9557 EELEC = -1233732.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 48146.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702976.1456 EKtot = 193442.3668 EPtot = -896418.5123 BOND = 10021.7916 ANGLE = 26268.9726 DIHED = 37979.3581 1-4 NB = 12575.8877 1-4 EEL = 163117.8126 VDWAALS = 87801.8648 EELEC = -1234184.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 48147.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702983.0865 EKtot = 193814.6741 EPtot = -896797.7606 BOND = 10049.6940 ANGLE = 26038.0757 DIHED = 37924.5621 1-4 NB = 12764.0664 1-4 EEL = 162968.0199 VDWAALS = 88033.4302 EELEC = -1234575.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 48148.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702986.4457 EKtot = 193952.6988 EPtot = -896939.1445 BOND = 10046.9788 ANGLE = 26077.1603 DIHED = 38049.5503 1-4 NB = 12622.1299 1-4 EEL = 163055.5971 VDWAALS = 88134.2410 EELEC = -1234924.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 48149.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702983.4530 EKtot = 193812.0398 EPtot = -896795.4928 BOND = 9864.7302 ANGLE = 26297.3965 DIHED = 37967.1731 1-4 NB = 12640.2893 1-4 EEL = 163134.2427 VDWAALS = 88458.1616 EELEC = -1235157.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 48150.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702981.3136 EKtot = 193750.2082 EPtot = -896731.5217 BOND = 9902.4150 ANGLE = 26267.7814 DIHED = 38057.2435 1-4 NB = 12672.6564 1-4 EEL = 163055.1979 VDWAALS = 88412.6769 EELEC = -1235099.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 48151.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702983.3036 EKtot = 193502.1687 EPtot = -896485.4723 BOND = 10037.7495 ANGLE = 26260.6250 DIHED = 37930.6264 1-4 NB = 12649.0653 1-4 EEL = 162929.1774 VDWAALS = 88425.8261 EELEC = -1234718.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 48152.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702980.0241 EKtot = 193415.5431 EPtot = -896395.5673 BOND = 10009.1383 ANGLE = 26342.1007 DIHED = 37957.1326 1-4 NB = 12580.9595 1-4 EEL = 163078.0839 VDWAALS = 88146.1390 EELEC = -1234509.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 48153.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -702982.9160 EKtot = 194481.1937 EPtot = -897464.1097 BOND = 9987.2122 ANGLE = 26263.5969 DIHED = 37980.6058 1-4 NB = 12654.2737 1-4 EEL = 163302.1705 VDWAALS = 87742.0945 EELEC = -1235394.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 48154.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702982.5226 EKtot = 193583.8490 EPtot = -896566.3716 BOND = 10030.5682 ANGLE = 26348.4179 DIHED = 37943.7574 1-4 NB = 12650.5874 1-4 EEL = 163067.9385 VDWAALS = 87633.5468 EELEC = -1234241.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 48155.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702984.8109 EKtot = 194018.0702 EPtot = -897002.8811 BOND = 9882.6057 ANGLE = 26238.9619 DIHED = 37955.8749 1-4 NB = 12703.2463 1-4 EEL = 163192.2641 VDWAALS = 88314.9851 EELEC = -1235290.8193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 48156.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702981.5580 EKtot = 194097.3193 EPtot = -897078.8774 BOND = 9979.6695 ANGLE = 26429.5782 DIHED = 37921.9961 1-4 NB = 12703.0902 1-4 EEL = 163043.8474 VDWAALS = 88203.9108 EELEC = -1235360.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 48157.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702980.0422 EKtot = 193441.3030 EPtot = -896421.3452 BOND = 10028.7309 ANGLE = 26257.7989 DIHED = 38013.1346 1-4 NB = 12591.0339 1-4 EEL = 163155.7539 VDWAALS = 88260.5705 EELEC = -1234728.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 48158.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702979.2216 EKtot = 193742.5367 EPtot = -896721.7584 BOND = 9942.4633 ANGLE = 26452.0798 DIHED = 37967.7662 1-4 NB = 12663.3911 1-4 EEL = 163340.7588 VDWAALS = 88101.9741 EELEC = -1235190.1917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 48159.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702983.5756 EKtot = 193936.4997 EPtot = -896920.0753 BOND = 9929.7099 ANGLE = 26377.8103 DIHED = 37912.8063 1-4 NB = 12639.4495 1-4 EEL = 163184.5862 VDWAALS = 87553.1672 EELEC = -1234517.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 48160.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702982.1960 EKtot = 193485.8309 EPtot = -896468.0270 BOND = 9982.4686 ANGLE = 26277.5750 DIHED = 38016.5340 1-4 NB = 12590.4490 1-4 EEL = 163071.1368 VDWAALS = 88148.7059 EELEC = -1234554.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 48161.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702979.6092 EKtot = 193951.4216 EPtot = -896931.0308 BOND = 9776.5096 ANGLE = 26358.8429 DIHED = 37951.7496 1-4 NB = 12650.3006 1-4 EEL = 162971.8410 VDWAALS = 88278.4170 EELEC = -1234918.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 48162.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702981.3585 EKtot = 194150.4205 EPtot = -897131.7790 BOND = 9953.9097 ANGLE = 26313.9562 DIHED = 37961.7123 1-4 NB = 12631.3731 1-4 EEL = 163096.6242 VDWAALS = 88120.4798 EELEC = -1235209.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 48163.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702980.0168 EKtot = 193655.6286 EPtot = -896635.6454 BOND = 9955.8030 ANGLE = 26349.0112 DIHED = 37938.4659 1-4 NB = 12591.5743 1-4 EEL = 162919.5779 VDWAALS = 88146.4137 EELEC = -1234536.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 48164.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702979.6560 EKtot = 193434.8211 EPtot = -896414.4771 BOND = 9985.9396 ANGLE = 26424.0242 DIHED = 37927.6479 1-4 NB = 12630.0483 1-4 EEL = 162923.9480 VDWAALS = 88241.7382 EELEC = -1234547.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 48165.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702980.1317 EKtot = 193379.3896 EPtot = -896359.5213 BOND = 10017.1223 ANGLE = 26520.0128 DIHED = 37848.5717 1-4 NB = 12559.4299 1-4 EEL = 163004.1928 VDWAALS = 88878.8646 EELEC = -1235187.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 48166.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702981.3152 EKtot = 193457.9738 EPtot = -896439.2890 BOND = 10019.1159 ANGLE = 26239.1297 DIHED = 38017.4578 1-4 NB = 12529.6126 1-4 EEL = 163191.2804 VDWAALS = 87661.3263 EELEC = -1234097.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 48167.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702982.9362 EKtot = 193821.2640 EPtot = -896804.2002 BOND = 9866.7898 ANGLE = 26352.0071 DIHED = 38040.3114 1-4 NB = 12651.6356 1-4 EEL = 163240.7606 VDWAALS = 87549.4182 EELEC = -1234505.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 48168.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702979.3328 EKtot = 194280.0873 EPtot = -897259.4201 BOND = 9817.8607 ANGLE = 26333.1941 DIHED = 37972.6585 1-4 NB = 12561.9789 1-4 EEL = 163249.0757 VDWAALS = 88301.3826 EELEC = -1235495.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 48169.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702982.6280 EKtot = 193759.1723 EPtot = -896741.8003 BOND = 9991.5117 ANGLE = 26253.5617 DIHED = 38123.2767 1-4 NB = 12667.2693 1-4 EEL = 163257.8766 VDWAALS = 87882.5023 EELEC = -1234917.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 48170.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -702981.2398 EKtot = 194590.9937 EPtot = -897572.2336 BOND = 9881.0968 ANGLE = 26118.7452 DIHED = 37958.6355 1-4 NB = 12630.6240 1-4 EEL = 163267.0226 VDWAALS = 88695.6621 EELEC = -1236124.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 48171.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702976.5802 EKtot = 193565.9181 EPtot = -896542.4983 BOND = 9842.5973 ANGLE = 26376.0927 DIHED = 37988.8501 1-4 NB = 12574.6608 1-4 EEL = 163043.9036 VDWAALS = 87394.5303 EELEC = -1233763.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 48172.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702983.1939 EKtot = 194253.6304 EPtot = -897236.8243 BOND = 9961.5783 ANGLE = 26254.3709 DIHED = 37846.9667 1-4 NB = 12611.3255 1-4 EEL = 163180.7824 VDWAALS = 88200.0221 EELEC = -1235291.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 48173.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702977.9606 EKtot = 193425.5558 EPtot = -896403.5164 BOND = 10131.0314 ANGLE = 26179.9844 DIHED = 37899.9903 1-4 NB = 12604.8922 1-4 EEL = 163291.1625 VDWAALS = 87667.7769 EELEC = -1234178.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 48174.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702977.1646 EKtot = 193666.2914 EPtot = -896643.4560 BOND = 10034.5625 ANGLE = 26414.8198 DIHED = 37884.8803 1-4 NB = 12605.7240 1-4 EEL = 163026.0736 VDWAALS = 88051.2209 EELEC = -1234660.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 48175.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702977.4329 EKtot = 193881.4183 EPtot = -896858.8512 BOND = 9885.4900 ANGLE = 26389.2752 DIHED = 37976.2808 1-4 NB = 12605.8652 1-4 EEL = 163107.6179 VDWAALS = 87889.3935 EELEC = -1234712.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 48176.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702978.7456 EKtot = 193404.6734 EPtot = -896383.4190 BOND = 9941.3431 ANGLE = 26170.6975 DIHED = 38019.2183 1-4 NB = 12570.9130 1-4 EEL = 163183.4070 VDWAALS = 87616.2668 EELEC = -1233885.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 48177.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702980.8964 EKtot = 194010.7527 EPtot = -896991.6492 BOND = 9927.1073 ANGLE = 26331.0077 DIHED = 37945.9872 1-4 NB = 12550.2078 1-4 EEL = 163247.3185 VDWAALS = 88234.7378 EELEC = -1235228.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 48178.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702981.8699 EKtot = 193660.4780 EPtot = -896642.3479 BOND = 10001.7084 ANGLE = 26206.7980 DIHED = 37900.5059 1-4 NB = 12519.2991 1-4 EEL = 163081.3117 VDWAALS = 87246.8342 EELEC = -1233598.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 48179.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702977.7166 EKtot = 193369.0551 EPtot = -896346.7717 BOND = 10024.2175 ANGLE = 26317.9055 DIHED = 37909.0460 1-4 NB = 12596.7452 1-4 EEL = 163140.5885 VDWAALS = 88023.9514 EELEC = -1234359.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 48180.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702981.4964 EKtot = 193904.3276 EPtot = -896885.8239 BOND = 9964.1785 ANGLE = 26274.5969 DIHED = 38089.5968 1-4 NB = 12568.8488 1-4 EEL = 163194.6597 VDWAALS = 88033.2379 EELEC = -1235010.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 48181.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702983.4624 EKtot = 193839.1229 EPtot = -896822.5854 BOND = 9925.5595 ANGLE = 26272.7007 DIHED = 38019.6066 1-4 NB = 12565.9281 1-4 EEL = 163118.4910 VDWAALS = 88527.0148 EELEC = -1235251.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 48182.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702982.3954 EKtot = 193449.5769 EPtot = -896431.9723 BOND = 9862.9976 ANGLE = 26298.8424 DIHED = 37840.9931 1-4 NB = 12654.2534 1-4 EEL = 163069.3376 VDWAALS = 87733.8768 EELEC = -1233892.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 48183.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702981.7859 EKtot = 193538.7462 EPtot = -896520.5321 BOND = 9954.2389 ANGLE = 26342.1580 DIHED = 38013.3266 1-4 NB = 12633.5141 1-4 EEL = 163133.5742 VDWAALS = 88009.6137 EELEC = -1234606.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 48184.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702987.2180 EKtot = 194231.1620 EPtot = -897218.3800 BOND = 9912.8248 ANGLE = 26067.9796 DIHED = 37884.4805 1-4 NB = 12591.0449 1-4 EEL = 163248.2904 VDWAALS = 87661.6276 EELEC = -1234584.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 48185.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702980.7526 EKtot = 193732.3413 EPtot = -896713.0939 BOND = 9949.9639 ANGLE = 26422.6547 DIHED = 37880.6829 1-4 NB = 12656.5432 1-4 EEL = 163165.7136 VDWAALS = 88089.4971 EELEC = -1234878.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 48186.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702980.5447 EKtot = 194052.5562 EPtot = -897033.1010 BOND = 9885.8559 ANGLE = 26178.8309 DIHED = 37973.9106 1-4 NB = 12640.2914 1-4 EEL = 163119.4332 VDWAALS = 86972.2514 EELEC = -1233803.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 48187.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702980.6564 EKtot = 193439.4090 EPtot = -896420.0654 BOND = 9880.9112 ANGLE = 26434.2271 DIHED = 37880.6617 1-4 NB = 12665.5636 1-4 EEL = 163186.7773 VDWAALS = 87252.6402 EELEC = -1233720.8465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 48188.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702978.9870 EKtot = 193591.7253 EPtot = -896570.7123 BOND = 9964.5906 ANGLE = 26380.2143 DIHED = 37855.9302 1-4 NB = 12603.5836 1-4 EEL = 163145.2609 VDWAALS = 88284.0568 EELEC = -1234804.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 48189.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702979.0331 EKtot = 193390.4885 EPtot = -896369.5216 BOND = 9967.2420 ANGLE = 26511.1040 DIHED = 37887.0993 1-4 NB = 12613.2112 1-4 EEL = 163179.8899 VDWAALS = 87945.0455 EELEC = -1234473.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 48190.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702980.9219 EKtot = 193816.4597 EPtot = -896797.3817 BOND = 9913.6835 ANGLE = 26395.4615 DIHED = 37939.3256 1-4 NB = 12542.7381 1-4 EEL = 163123.2639 VDWAALS = 87230.4156 EELEC = -1233942.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 48191.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702982.0593 EKtot = 193584.1138 EPtot = -896566.1732 BOND = 9809.1518 ANGLE = 26229.7143 DIHED = 37902.1628 1-4 NB = 12685.9796 1-4 EEL = 163171.0591 VDWAALS = 88716.3831 EELEC = -1235080.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 48192.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702982.5888 EKtot = 193565.4581 EPtot = -896548.0469 BOND = 9751.5597 ANGLE = 26007.7648 DIHED = 37925.5929 1-4 NB = 12755.9195 1-4 EEL = 163424.5796 VDWAALS = 87609.8909 EELEC = -1234023.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 48193.000 TEMP(K) = 304.44 PRESS = 0.0 Etot = -702978.3255 EKtot = 194552.8481 EPtot = -897531.1737 BOND = 9908.5880 ANGLE = 26209.8336 DIHED = 37835.4857 1-4 NB = 12588.3580 1-4 EEL = 163140.2322 VDWAALS = 89206.2032 EELEC = -1236419.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 48194.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702978.6334 EKtot = 194358.1558 EPtot = -897336.7892 BOND = 9940.2036 ANGLE = 26364.2171 DIHED = 37908.8890 1-4 NB = 12613.1836 1-4 EEL = 162989.0127 VDWAALS = 87760.1141 EELEC = -1234912.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 48195.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702977.2436 EKtot = 193606.9500 EPtot = -896584.1935 BOND = 9797.0431 ANGLE = 26326.3405 DIHED = 37897.9742 1-4 NB = 12611.7767 1-4 EEL = 163105.8336 VDWAALS = 87809.0505 EELEC = -1234132.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 48196.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702979.0480 EKtot = 193630.7543 EPtot = -896609.8023 BOND = 9779.2303 ANGLE = 26251.2269 DIHED = 37999.2288 1-4 NB = 12656.7312 1-4 EEL = 163186.7903 VDWAALS = 87942.7065 EELEC = -1234425.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 48197.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702980.6249 EKtot = 193696.0188 EPtot = -896676.6437 BOND = 9870.3803 ANGLE = 26188.0339 DIHED = 37936.7097 1-4 NB = 12651.3129 1-4 EEL = 163155.0245 VDWAALS = 88284.9377 EELEC = -1234763.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 48198.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702978.0571 EKtot = 193483.2991 EPtot = -896461.3562 BOND = 9878.4726 ANGLE = 26470.3710 DIHED = 37890.6671 1-4 NB = 12523.7624 1-4 EEL = 162902.0807 VDWAALS = 88385.1900 EELEC = -1234511.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 48199.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702982.7573 EKtot = 193653.0806 EPtot = -896635.8378 BOND = 9884.2025 ANGLE = 25958.6222 DIHED = 37894.4393 1-4 NB = 12693.8192 1-4 EEL = 163252.5797 VDWAALS = 88073.1394 EELEC = -1234392.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 48200.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702978.2073 EKtot = 194051.1786 EPtot = -897029.3859 BOND = 9999.5861 ANGLE = 26176.8061 DIHED = 37984.5037 1-4 NB = 12639.5435 1-4 EEL = 163106.8704 VDWAALS = 87768.3445 EELEC = -1234705.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 48201.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702977.4602 EKtot = 193670.7640 EPtot = -896648.2242 BOND = 9829.9406 ANGLE = 26166.8734 DIHED = 37989.0970 1-4 NB = 12595.3206 1-4 EEL = 163158.3369 VDWAALS = 87934.3959 EELEC = -1234322.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 48202.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702980.2840 EKtot = 193786.9033 EPtot = -896767.1873 BOND = 9857.4759 ANGLE = 26284.6799 DIHED = 37849.3575 1-4 NB = 12648.7956 1-4 EEL = 163113.8273 VDWAALS = 87927.5821 EELEC = -1234448.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 48203.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702977.8275 EKtot = 193959.2433 EPtot = -896937.0708 BOND = 9808.7027 ANGLE = 26138.2335 DIHED = 37862.9840 1-4 NB = 12674.3386 1-4 EEL = 163174.0952 VDWAALS = 88376.5671 EELEC = -1234971.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 48204.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702982.2365 EKtot = 193899.7821 EPtot = -896882.0186 BOND = 9817.0742 ANGLE = 26218.5084 DIHED = 37951.2566 1-4 NB = 12547.7635 1-4 EEL = 163109.9182 VDWAALS = 88058.7814 EELEC = -1234585.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 48205.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702985.3109 EKtot = 193748.8472 EPtot = -896734.1580 BOND = 9917.7217 ANGLE = 26133.7044 DIHED = 38031.5550 1-4 NB = 12643.6087 1-4 EEL = 163097.9760 VDWAALS = 87378.3529 EELEC = -1233937.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 48206.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702984.0781 EKtot = 193797.7346 EPtot = -896781.8126 BOND = 9896.9689 ANGLE = 26036.7918 DIHED = 38002.1857 1-4 NB = 12576.3529 1-4 EEL = 163248.5451 VDWAALS = 88130.4480 EELEC = -1234673.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 48207.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702980.3470 EKtot = 194100.1433 EPtot = -897080.4903 BOND = 9731.2647 ANGLE = 26100.9797 DIHED = 37923.6772 1-4 NB = 12629.7651 1-4 EEL = 163332.5023 VDWAALS = 88582.9281 EELEC = -1235381.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 48208.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702982.7393 EKtot = 193910.2825 EPtot = -896893.0219 BOND = 9932.5059 ANGLE = 26146.4850 DIHED = 37953.3305 1-4 NB = 12544.2394 1-4 EEL = 163063.6805 VDWAALS = 88525.0766 EELEC = -1235058.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 48209.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702978.2323 EKtot = 193712.8034 EPtot = -896691.0358 BOND = 10006.8289 ANGLE = 26293.7622 DIHED = 37916.9980 1-4 NB = 12720.6896 1-4 EEL = 163170.5045 VDWAALS = 88382.2309 EELEC = -1235182.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 48210.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702981.3214 EKtot = 193743.2118 EPtot = -896724.5332 BOND = 9928.5418 ANGLE = 26194.1255 DIHED = 37830.9644 1-4 NB = 12631.1498 1-4 EEL = 163053.4375 VDWAALS = 87403.1257 EELEC = -1233765.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 48211.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702982.8202 EKtot = 193903.5898 EPtot = -896886.4099 BOND = 10060.1441 ANGLE = 26152.2157 DIHED = 37929.5258 1-4 NB = 12662.6234 1-4 EEL = 162994.4901 VDWAALS = 87963.7424 EELEC = -1234649.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 48212.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702980.5439 EKtot = 193672.5815 EPtot = -896653.1254 BOND = 9924.4829 ANGLE = 26288.5703 DIHED = 37902.6481 1-4 NB = 12606.3723 1-4 EEL = 163141.3840 VDWAALS = 88563.3795 EELEC = -1235079.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 48213.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702981.6315 EKtot = 193609.4827 EPtot = -896591.1142 BOND = 10057.3597 ANGLE = 26159.4083 DIHED = 37966.2564 1-4 NB = 12671.2746 1-4 EEL = 163116.3047 VDWAALS = 88898.8804 EELEC = -1235460.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 48214.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702978.7347 EKtot = 193925.5048 EPtot = -896904.2396 BOND = 9829.3818 ANGLE = 26209.2082 DIHED = 37849.9875 1-4 NB = 12591.3038 1-4 EEL = 163083.1650 VDWAALS = 88213.2739 EELEC = -1234680.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 48215.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702980.6997 EKtot = 193967.9230 EPtot = -896948.6227 BOND = 9947.0908 ANGLE = 26142.5138 DIHED = 38005.0520 1-4 NB = 12586.8229 1-4 EEL = 163048.1748 VDWAALS = 87824.5542 EELEC = -1234502.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 48216.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702975.0280 EKtot = 193564.3145 EPtot = -896539.3426 BOND = 10103.6635 ANGLE = 26327.9817 DIHED = 37872.5358 1-4 NB = 12632.6816 1-4 EEL = 163037.5312 VDWAALS = 88056.4824 EELEC = -1234570.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 48217.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702977.2059 EKtot = 193708.9026 EPtot = -896686.1086 BOND = 9899.1680 ANGLE = 26303.2364 DIHED = 37950.4829 1-4 NB = 12653.4386 1-4 EEL = 163284.3408 VDWAALS = 88426.0930 EELEC = -1235202.8683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 48218.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702981.1298 EKtot = 194213.1936 EPtot = -897194.3234 BOND = 9836.0461 ANGLE = 26426.5877 DIHED = 37846.4872 1-4 NB = 12601.2093 1-4 EEL = 163060.1953 VDWAALS = 87634.0555 EELEC = -1234598.9046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 48219.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702982.0870 EKtot = 194102.8736 EPtot = -897084.9606 BOND = 9932.4362 ANGLE = 26334.3973 DIHED = 37952.4749 1-4 NB = 12606.0757 1-4 EEL = 163112.8802 VDWAALS = 88091.7174 EELEC = -1235114.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 48220.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702983.4855 EKtot = 194207.0147 EPtot = -897190.5002 BOND = 9970.5739 ANGLE = 26377.0502 DIHED = 37822.3845 1-4 NB = 12629.4610 1-4 EEL = 163127.3452 VDWAALS = 87649.7372 EELEC = -1234767.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 48221.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702980.1514 EKtot = 193573.0522 EPtot = -896553.2036 BOND = 9876.5901 ANGLE = 26295.1750 DIHED = 37858.7689 1-4 NB = 12644.2339 1-4 EEL = 163168.6922 VDWAALS = 87754.6146 EELEC = -1234151.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 48222.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702979.7634 EKtot = 193373.7650 EPtot = -896353.5284 BOND = 9998.7207 ANGLE = 26141.4697 DIHED = 38000.0362 1-4 NB = 12670.5991 1-4 EEL = 163138.0065 VDWAALS = 87889.2203 EELEC = -1234191.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 48223.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702982.7096 EKtot = 194062.6860 EPtot = -897045.3957 BOND = 9955.6641 ANGLE = 26237.0253 DIHED = 38031.1312 1-4 NB = 12626.3416 1-4 EEL = 163144.6108 VDWAALS = 88453.2615 EELEC = -1235493.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 48224.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702979.9627 EKtot = 193493.9437 EPtot = -896473.9063 BOND = 9955.8641 ANGLE = 26373.7809 DIHED = 37993.1583 1-4 NB = 12631.8684 1-4 EEL = 163105.6238 VDWAALS = 88286.2490 EELEC = -1234820.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 48225.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702977.1616 EKtot = 193709.1238 EPtot = -896686.2854 BOND = 9987.8474 ANGLE = 26371.2112 DIHED = 38096.8242 1-4 NB = 12574.1580 1-4 EEL = 162970.1902 VDWAALS = 88308.5189 EELEC = -1234995.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 48226.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702977.0595 EKtot = 193268.2076 EPtot = -896245.2671 BOND = 9973.9017 ANGLE = 26326.2258 DIHED = 37935.2392 1-4 NB = 12637.4115 1-4 EEL = 163256.5807 VDWAALS = 88094.1747 EELEC = -1234468.8007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 48227.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702980.3433 EKtot = 193291.4126 EPtot = -896271.7560 BOND = 10002.7890 ANGLE = 26139.9043 DIHED = 37963.9635 1-4 NB = 12638.7495 1-4 EEL = 163248.5415 VDWAALS = 87683.0434 EELEC = -1233948.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 48228.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702979.3667 EKtot = 193616.6350 EPtot = -896596.0018 BOND = 9797.6816 ANGLE = 26319.6939 DIHED = 37936.3813 1-4 NB = 12653.8778 1-4 EEL = 163080.8531 VDWAALS = 87741.0111 EELEC = -1234125.5006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 48229.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702979.4508 EKtot = 193521.5184 EPtot = -896500.9692 BOND = 9848.9306 ANGLE = 26203.3314 DIHED = 38064.1926 1-4 NB = 12691.9411 1-4 EEL = 163329.6532 VDWAALS = 88217.0695 EELEC = -1234856.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 48230.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702979.4390 EKtot = 194094.4469 EPtot = -897073.8859 BOND = 9951.7742 ANGLE = 26324.2138 DIHED = 37846.4723 1-4 NB = 12623.5269 1-4 EEL = 163003.7566 VDWAALS = 88029.6880 EELEC = -1234853.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 48231.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702981.7242 EKtot = 194053.1258 EPtot = -897034.8501 BOND = 9908.1449 ANGLE = 26184.6072 DIHED = 37914.1262 1-4 NB = 12598.4800 1-4 EEL = 163088.5020 VDWAALS = 88365.0873 EELEC = -1235093.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 48232.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702978.7926 EKtot = 193466.0492 EPtot = -896444.8417 BOND = 9853.2994 ANGLE = 26426.6092 DIHED = 38032.8996 1-4 NB = 12645.2199 1-4 EEL = 163116.6299 VDWAALS = 87867.4703 EELEC = -1234386.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 48233.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702981.7876 EKtot = 193596.1061 EPtot = -896577.8937 BOND = 9885.8083 ANGLE = 26351.0666 DIHED = 38049.6016 1-4 NB = 12673.9510 1-4 EEL = 162987.8284 VDWAALS = 88655.7273 EELEC = -1235181.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 48234.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -702980.1801 EKtot = 194309.8354 EPtot = -897290.0156 BOND = 9871.9141 ANGLE = 26159.7460 DIHED = 37969.6886 1-4 NB = 12576.1649 1-4 EEL = 163010.9751 VDWAALS = 88455.9467 EELEC = -1235334.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 48235.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702977.0636 EKtot = 193919.1795 EPtot = -896896.2431 BOND = 9819.4864 ANGLE = 26458.1061 DIHED = 37990.7955 1-4 NB = 12601.1548 1-4 EEL = 163078.7319 VDWAALS = 87646.1389 EELEC = -1234490.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 48236.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702984.5984 EKtot = 193780.1293 EPtot = -896764.7277 BOND = 10031.0376 ANGLE = 26376.4937 DIHED = 38007.8997 1-4 NB = 12580.4959 1-4 EEL = 163228.1909 VDWAALS = 88882.9380 EELEC = -1235871.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 48237.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702981.7817 EKtot = 193513.6436 EPtot = -896495.4252 BOND = 9989.5174 ANGLE = 26424.4977 DIHED = 38081.5498 1-4 NB = 12594.0934 1-4 EEL = 163118.9888 VDWAALS = 88319.9889 EELEC = -1235024.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 48238.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702982.7669 EKtot = 193898.9308 EPtot = -896881.6978 BOND = 9882.1874 ANGLE = 26397.1574 DIHED = 37908.9828 1-4 NB = 12657.6769 1-4 EEL = 163123.6046 VDWAALS = 87783.3932 EELEC = -1234634.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 48239.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702981.7815 EKtot = 193984.8215 EPtot = -896966.6030 BOND = 9979.6889 ANGLE = 26166.4416 DIHED = 37989.0483 1-4 NB = 12656.3891 1-4 EEL = 163092.4907 VDWAALS = 87985.6092 EELEC = -1234836.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 48240.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702982.2441 EKtot = 193535.1457 EPtot = -896517.3898 BOND = 9869.0742 ANGLE = 26265.0334 DIHED = 37944.3649 1-4 NB = 12562.3344 1-4 EEL = 163209.6255 VDWAALS = 88231.3519 EELEC = -1234599.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 48241.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702982.0526 EKtot = 193775.9524 EPtot = -896758.0051 BOND = 9879.7489 ANGLE = 26160.1967 DIHED = 37933.4423 1-4 NB = 12726.8707 1-4 EEL = 163125.0841 VDWAALS = 88423.2272 EELEC = -1235006.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 48242.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702976.0981 EKtot = 193745.2797 EPtot = -896721.3778 BOND = 9907.8757 ANGLE = 26229.5202 DIHED = 38041.3408 1-4 NB = 12629.8685 1-4 EEL = 163176.2767 VDWAALS = 88443.1819 EELEC = -1235149.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 48243.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702978.9959 EKtot = 193528.4879 EPtot = -896507.4838 BOND = 9938.6732 ANGLE = 26202.1904 DIHED = 37917.9807 1-4 NB = 12615.0511 1-4 EEL = 163005.0140 VDWAALS = 88431.7726 EELEC = -1234618.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 48244.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702978.4500 EKtot = 193888.4979 EPtot = -896866.9479 BOND = 9931.6743 ANGLE = 26382.1543 DIHED = 37896.8399 1-4 NB = 12580.1788 1-4 EEL = 162892.6950 VDWAALS = 88394.5381 EELEC = -1234945.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 48245.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702982.7412 EKtot = 193351.2736 EPtot = -896334.0147 BOND = 9866.2453 ANGLE = 26180.7687 DIHED = 37926.9004 1-4 NB = 12677.8257 1-4 EEL = 163173.6801 VDWAALS = 88222.6077 EELEC = -1234382.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 48246.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702978.0516 EKtot = 193417.7062 EPtot = -896395.7577 BOND = 10067.6895 ANGLE = 26341.2217 DIHED = 37936.5943 1-4 NB = 12642.1895 1-4 EEL = 163088.7895 VDWAALS = 88505.5780 EELEC = -1234977.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 48247.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702978.3348 EKtot = 193654.3604 EPtot = -896632.6952 BOND = 10015.1763 ANGLE = 26189.4231 DIHED = 37816.5701 1-4 NB = 12663.5776 1-4 EEL = 163223.7144 VDWAALS = 89165.3704 EELEC = -1235706.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 48248.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702981.2099 EKtot = 193973.9511 EPtot = -896955.1609 BOND = 9880.6488 ANGLE = 26319.7516 DIHED = 37878.0145 1-4 NB = 12593.6760 1-4 EEL = 163035.7256 VDWAALS = 88547.6747 EELEC = -1235210.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 48249.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702980.4379 EKtot = 193557.0837 EPtot = -896537.5217 BOND = 9911.3363 ANGLE = 26233.0799 DIHED = 37878.3428 1-4 NB = 12707.1396 1-4 EEL = 163139.7098 VDWAALS = 87909.4090 EELEC = -1234316.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 48250.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702981.0993 EKtot = 193498.3155 EPtot = -896479.4149 BOND = 9936.4936 ANGLE = 26162.2176 DIHED = 37946.9406 1-4 NB = 12573.9562 1-4 EEL = 163184.0629 VDWAALS = 88299.6064 EELEC = -1234582.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 48251.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702978.6278 EKtot = 193488.5960 EPtot = -896467.2238 BOND = 9831.7332 ANGLE = 26311.4470 DIHED = 37872.3777 1-4 NB = 12614.3316 1-4 EEL = 163269.0045 VDWAALS = 88145.8449 EELEC = -1234511.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 48252.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -702975.9162 EKtot = 193056.3322 EPtot = -896032.2485 BOND = 9995.3340 ANGLE = 26224.6047 DIHED = 37922.6361 1-4 NB = 12636.1669 1-4 EEL = 163181.7650 VDWAALS = 88205.1721 EELEC = -1234197.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 48253.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702978.4833 EKtot = 193782.5838 EPtot = -896761.0671 BOND = 9951.1770 ANGLE = 26145.6793 DIHED = 37852.7642 1-4 NB = 12588.4606 1-4 EEL = 163062.6705 VDWAALS = 87632.8266 EELEC = -1233994.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 48254.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702976.8911 EKtot = 193225.6273 EPtot = -896202.5184 BOND = 10015.3927 ANGLE = 26119.7115 DIHED = 37997.5232 1-4 NB = 12738.3256 1-4 EEL = 163116.3462 VDWAALS = 88037.9935 EELEC = -1234227.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 48255.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702979.5726 EKtot = 193322.5701 EPtot = -896302.1427 BOND = 10009.6351 ANGLE = 26189.3531 DIHED = 38013.6677 1-4 NB = 12558.4898 1-4 EEL = 163185.3025 VDWAALS = 87725.3283 EELEC = -1233983.9191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 48256.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -702985.7445 EKtot = 194411.5614 EPtot = -897397.3059 BOND = 9772.6922 ANGLE = 26125.3381 DIHED = 37942.1538 1-4 NB = 12679.3370 1-4 EEL = 163229.5337 VDWAALS = 87836.0992 EELEC = -1234982.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 48257.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702981.7551 EKtot = 193698.5153 EPtot = -896680.2704 BOND = 9907.8550 ANGLE = 25976.7083 DIHED = 38005.1135 1-4 NB = 12749.4419 1-4 EEL = 163327.5045 VDWAALS = 88163.2696 EELEC = -1234810.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 48258.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702978.8594 EKtot = 193964.6511 EPtot = -896943.5105 BOND = 9988.4975 ANGLE = 26261.7737 DIHED = 37921.5350 1-4 NB = 12604.4909 1-4 EEL = 163183.0044 VDWAALS = 88621.9362 EELEC = -1235524.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 48259.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702980.5399 EKtot = 193606.0085 EPtot = -896586.5483 BOND = 9909.3478 ANGLE = 26171.8338 DIHED = 37951.8903 1-4 NB = 12647.7236 1-4 EEL = 163033.2443 VDWAALS = 88105.1634 EELEC = -1234405.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 48260.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702979.3070 EKtot = 193903.3182 EPtot = -896882.6252 BOND = 9927.4334 ANGLE = 26365.9298 DIHED = 37922.7147 1-4 NB = 12638.0532 1-4 EEL = 163045.9390 VDWAALS = 88089.0132 EELEC = -1234871.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 48261.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702980.6322 EKtot = 193889.4830 EPtot = -896870.1152 BOND = 9849.6537 ANGLE = 26130.8396 DIHED = 37858.5879 1-4 NB = 12607.1804 1-4 EEL = 163208.2762 VDWAALS = 88122.7696 EELEC = -1234647.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 48262.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702979.8392 EKtot = 193643.3749 EPtot = -896623.2141 BOND = 9931.3755 ANGLE = 26064.0253 DIHED = 37932.1381 1-4 NB = 12568.8082 1-4 EEL = 163110.6428 VDWAALS = 88165.9441 EELEC = -1234396.1481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 48263.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702981.9000 EKtot = 193953.0691 EPtot = -896934.9691 BOND = 9942.2634 ANGLE = 26279.1140 DIHED = 37858.3838 1-4 NB = 12640.9374 1-4 EEL = 162967.4421 VDWAALS = 88029.8959 EELEC = -1234653.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 48264.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702976.6036 EKtot = 193842.2045 EPtot = -896818.8081 BOND = 9914.5719 ANGLE = 26141.0665 DIHED = 38001.7043 1-4 NB = 12680.0096 1-4 EEL = 163116.8248 VDWAALS = 88020.9739 EELEC = -1234693.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 48265.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702982.4415 EKtot = 194247.9094 EPtot = -897230.3509 BOND = 10046.9965 ANGLE = 25995.8567 DIHED = 37919.9792 1-4 NB = 12560.5515 1-4 EEL = 163095.1254 VDWAALS = 88291.8568 EELEC = -1235140.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 48266.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702980.9838 EKtot = 193418.7811 EPtot = -896399.7649 BOND = 9884.4479 ANGLE = 26183.6694 DIHED = 37998.5573 1-4 NB = 12599.9606 1-4 EEL = 163165.4957 VDWAALS = 87848.9513 EELEC = -1234080.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 48267.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702977.1071 EKtot = 193403.4641 EPtot = -896380.5712 BOND = 9930.4554 ANGLE = 26234.2658 DIHED = 38025.0065 1-4 NB = 12667.9842 1-4 EEL = 163069.4812 VDWAALS = 87647.2192 EELEC = -1233954.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 48268.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702982.7003 EKtot = 193826.2531 EPtot = -896808.9534 BOND = 9971.5560 ANGLE = 26108.3823 DIHED = 37951.4464 1-4 NB = 12692.7322 1-4 EEL = 163121.5063 VDWAALS = 87389.2784 EELEC = -1234043.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 48269.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702983.1031 EKtot = 193758.2826 EPtot = -896741.3857 BOND = 9956.5343 ANGLE = 26263.2509 DIHED = 37874.6563 1-4 NB = 12538.5742 1-4 EEL = 163034.2571 VDWAALS = 87774.5320 EELEC = -1234183.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 48270.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702983.2330 EKtot = 193570.5492 EPtot = -896553.7822 BOND = 9953.2910 ANGLE = 26016.0643 DIHED = 37967.3464 1-4 NB = 12666.0318 1-4 EEL = 163046.1066 VDWAALS = 87362.3498 EELEC = -1233564.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 48271.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702980.4793 EKtot = 193917.6848 EPtot = -896898.1641 BOND = 9963.0172 ANGLE = 26151.4186 DIHED = 38018.8760 1-4 NB = 12595.2913 1-4 EEL = 163179.3216 VDWAALS = 88062.0267 EELEC = -1234868.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 48272.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702978.6762 EKtot = 193527.9009 EPtot = -896506.5770 BOND = 9951.6894 ANGLE = 26439.0247 DIHED = 38011.8394 1-4 NB = 12621.2168 1-4 EEL = 163038.6290 VDWAALS = 87620.5246 EELEC = -1234189.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 48273.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702981.5697 EKtot = 193839.5283 EPtot = -896821.0980 BOND = 9862.1053 ANGLE = 26223.5880 DIHED = 37921.7129 1-4 NB = 12623.1009 1-4 EEL = 163212.5023 VDWAALS = 87701.5276 EELEC = -1234365.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 48274.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702979.5303 EKtot = 193880.5959 EPtot = -896860.1262 BOND = 9917.0315 ANGLE = 26277.5634 DIHED = 37990.0912 1-4 NB = 12726.7123 1-4 EEL = 163153.6740 VDWAALS = 88827.0485 EELEC = -1235752.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 48275.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702985.3292 EKtot = 193788.3465 EPtot = -896773.6757 BOND = 9946.6115 ANGLE = 26036.5002 DIHED = 37965.2039 1-4 NB = 12702.0804 1-4 EEL = 163071.4833 VDWAALS = 87823.7355 EELEC = -1234319.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 48276.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702976.8194 EKtot = 193446.3898 EPtot = -896423.2092 BOND = 9860.1222 ANGLE = 26415.3553 DIHED = 38001.2440 1-4 NB = 12571.7902 1-4 EEL = 163184.5450 VDWAALS = 87997.3832 EELEC = -1234453.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 48277.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702981.3343 EKtot = 193739.2452 EPtot = -896720.5795 BOND = 9861.3839 ANGLE = 26351.5723 DIHED = 37998.0082 1-4 NB = 12612.4682 1-4 EEL = 162990.1646 VDWAALS = 88029.8820 EELEC = -1234564.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 48278.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702980.6950 EKtot = 193534.4361 EPtot = -896515.1311 BOND = 9994.6315 ANGLE = 26226.3958 DIHED = 38019.0655 1-4 NB = 12658.3274 1-4 EEL = 163166.6539 VDWAALS = 87040.1403 EELEC = -1233620.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 48279.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702979.4271 EKtot = 193453.0204 EPtot = -896432.4476 BOND = 9877.3783 ANGLE = 26225.9244 DIHED = 37970.4648 1-4 NB = 12618.8924 1-4 EEL = 163105.3905 VDWAALS = 87822.1496 EELEC = -1234052.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 48280.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702977.9260 EKtot = 193742.2556 EPtot = -896720.1816 BOND = 10023.6325 ANGLE = 26156.9025 DIHED = 37878.7381 1-4 NB = 12587.3583 1-4 EEL = 162965.0808 VDWAALS = 88700.5957 EELEC = -1235032.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 48281.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702978.0229 EKtot = 193545.5017 EPtot = -896523.5246 BOND = 9957.4673 ANGLE = 26102.6643 DIHED = 37986.0685 1-4 NB = 12547.5956 1-4 EEL = 162867.2292 VDWAALS = 88379.4553 EELEC = -1234364.0048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 48282.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702978.7656 EKtot = 193852.3338 EPtot = -896831.0994 BOND = 9915.8192 ANGLE = 26332.7482 DIHED = 37997.5035 1-4 NB = 12626.2494 1-4 EEL = 163123.1125 VDWAALS = 88357.4805 EELEC = -1235184.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 48283.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702981.6355 EKtot = 193698.1932 EPtot = -896679.8287 BOND = 9959.0794 ANGLE = 26040.5696 DIHED = 37907.5675 1-4 NB = 12572.4978 1-4 EEL = 163124.1816 VDWAALS = 87955.2884 EELEC = -1234239.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 48284.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702977.5007 EKtot = 193723.2112 EPtot = -896700.7119 BOND = 9945.8867 ANGLE = 26149.9702 DIHED = 38023.7857 1-4 NB = 12639.6116 1-4 EEL = 163109.9900 VDWAALS = 88558.2648 EELEC = -1235128.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 48285.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702981.7671 EKtot = 193827.9316 EPtot = -896809.6986 BOND = 9849.6279 ANGLE = 26169.8120 DIHED = 37953.3664 1-4 NB = 12526.2753 1-4 EEL = 162903.7591 VDWAALS = 88085.2959 EELEC = -1234297.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 48286.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -702982.2381 EKtot = 194490.4448 EPtot = -897472.6828 BOND = 9849.3350 ANGLE = 26056.2959 DIHED = 37998.0466 1-4 NB = 12697.5340 1-4 EEL = 163278.8823 VDWAALS = 88792.8154 EELEC = -1236145.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 48287.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702980.1071 EKtot = 193567.3746 EPtot = -896547.4817 BOND = 10030.1008 ANGLE = 26296.3635 DIHED = 37902.6871 1-4 NB = 12637.7608 1-4 EEL = 163078.4335 VDWAALS = 87998.3056 EELEC = -1234491.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 48288.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702981.5328 EKtot = 193669.6116 EPtot = -896651.1445 BOND = 9961.4134 ANGLE = 26178.2769 DIHED = 37942.9708 1-4 NB = 12664.5035 1-4 EEL = 163148.6678 VDWAALS = 88409.7379 EELEC = -1234956.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 48289.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702975.9409 EKtot = 193540.6860 EPtot = -896516.6270 BOND = 9999.7419 ANGLE = 26283.8148 DIHED = 37930.6658 1-4 NB = 12568.6053 1-4 EEL = 162868.2608 VDWAALS = 88528.4474 EELEC = -1234696.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 48290.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702980.6379 EKtot = 193798.6346 EPtot = -896779.2725 BOND = 10066.9102 ANGLE = 26201.6741 DIHED = 37975.4493 1-4 NB = 12601.4967 1-4 EEL = 163035.4842 VDWAALS = 88332.1466 EELEC = -1234992.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 48291.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702982.9633 EKtot = 193968.7361 EPtot = -896951.6994 BOND = 9889.5975 ANGLE = 26282.1585 DIHED = 37912.9369 1-4 NB = 12647.2893 1-4 EEL = 163140.9593 VDWAALS = 87872.8703 EELEC = -1234697.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 48292.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702980.5983 EKtot = 193606.2916 EPtot = -896586.8899 BOND = 9884.4375 ANGLE = 26292.2182 DIHED = 37969.0992 1-4 NB = 12601.7691 1-4 EEL = 162999.1275 VDWAALS = 88751.6691 EELEC = -1235085.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 48293.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702979.2322 EKtot = 193956.1968 EPtot = -896935.4289 BOND = 10012.7440 ANGLE = 26237.2215 DIHED = 37943.3525 1-4 NB = 12636.7266 1-4 EEL = 163220.9896 VDWAALS = 88281.3670 EELEC = -1235267.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 48294.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702982.8098 EKtot = 193996.0270 EPtot = -896978.8368 BOND = 9809.7759 ANGLE = 26389.9012 DIHED = 37965.2205 1-4 NB = 12625.4010 1-4 EEL = 163019.5626 VDWAALS = 87913.6125 EELEC = -1234702.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 48295.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702981.0474 EKtot = 193751.7831 EPtot = -896732.8305 BOND = 10015.0114 ANGLE = 26283.4012 DIHED = 37940.6205 1-4 NB = 12611.2212 1-4 EEL = 163081.8493 VDWAALS = 87168.4318 EELEC = -1233833.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 48296.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702980.5725 EKtot = 193869.7293 EPtot = -896850.3018 BOND = 10040.0379 ANGLE = 26159.3407 DIHED = 37930.9140 1-4 NB = 12733.2200 1-4 EEL = 163084.4433 VDWAALS = 88610.8078 EELEC = -1235409.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 48297.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702974.3555 EKtot = 193229.1448 EPtot = -896203.5003 BOND = 10021.3311 ANGLE = 26295.7662 DIHED = 38043.1741 1-4 NB = 12593.7186 1-4 EEL = 162867.4942 VDWAALS = 87985.9170 EELEC = -1234010.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 48298.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702982.5341 EKtot = 193955.6118 EPtot = -896938.1459 BOND = 9881.8765 ANGLE = 26160.8267 DIHED = 38118.8270 1-4 NB = 12688.4330 1-4 EEL = 163221.0197 VDWAALS = 87516.1699 EELEC = -1234525.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 48299.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702978.9463 EKtot = 193851.4468 EPtot = -896830.3931 BOND = 10027.7791 ANGLE = 26096.0869 DIHED = 37845.2904 1-4 NB = 12630.7780 1-4 EEL = 163082.3643 VDWAALS = 87853.0662 EELEC = -1234365.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 48300.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702975.9748 EKtot = 193755.6429 EPtot = -896731.6177 BOND = 9967.1220 ANGLE = 26366.3262 DIHED = 37908.8103 1-4 NB = 12587.4656 1-4 EEL = 163290.6752 VDWAALS = 87647.6859 EELEC = -1234499.7030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 48300.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702982.9131 EKtot = 193741.5659 EPtot = -896724.4790 BOND = 9937.9795 ANGLE = 26278.5588 DIHED = 37969.6325 1-4 NB = 12622.8739 1-4 EEL = 163092.4822 VDWAALS = 88025.4832 EELEC = -1234651.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 48300.000 TEMP(K) = 0.43 PRESS = 0.0 Etot = 2.8432 EKtot = 276.7078 EPtot = 277.3156 BOND = 80.4122 ANGLE = 124.0762 DIHED = 65.3874 1-4 NB = 48.7155 1-4 EEL = 123.7628 VDWAALS = 438.7504 EELEC = 562.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 2.9359 Ewald error estimate: 0.2850E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11909.70 18.07 | Nonbond 51212.19 77.71 | Bond 21.59 0.03 | Angle 191.98 0.29 | Dihedral 624.47 0.95 | Shake 874.45 1.33 | RunMD 1064.35 1.62 | Other 1.18 0.00 | ------------------------------ | Total 65899.92 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2812.10 4.27 | Build List 2385.95 3.62 | --------------------------------- | Total 5198.05 7.89 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 34740.29 52.72 | Exclude Masked 667.62 1.01 | Other 2290.14 3.48 | --------------------------------- | Total 37698.06 57.21 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 531.05 0.81 | Grid Charges 776.27 1.18 | Scalar Sum 2004.66 3.04 | Gradient Sum 1098.02 1.67 | FFT 3739.00 5.67 | --------------------------------- | Total 8149.00 12.37 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.53 0.22 | Image Reassign 21.99 0.03 | FFT Reassign 0.15 0.00 | ------------------------------------ | Total 166.67 0.25 | Master Setup CPU time: 2.89 seconds | Master NonSetup CPU time: 67995.92 seconds | Master Total CPU time: 67998.80 seconds 18.89 hours | Master Setup wall time: 3 seconds | Master NonSetup wall time: 68703 seconds | Master Total wall time: 68706 seconds 19.09 hours