------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 06/20/2008 at 11:36:11 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod43.out | INPCRD: 128_1XCK_hepta_MGATP_prod42.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod43.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod43.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 = 44300.000 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) = 44301.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703003.5565 EKtot = 193430.8366 EPtot = -896434.3931 BOND = 9950.3354 ANGLE = 26376.9994 DIHED = 37848.8141 1-4 NB = 12626.8755 1-4 EEL = 163079.1602 VDWAALS = 88523.3958 EELEC = -1234839.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 44302.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703003.1316 EKtot = 194103.0668 EPtot = -897106.1984 BOND = 10099.7908 ANGLE = 26013.0831 DIHED = 37875.0421 1-4 NB = 12690.1692 1-4 EEL = 163363.5452 VDWAALS = 88805.6647 EELEC = -1235953.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 44303.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -703003.8466 EKtot = 193124.4700 EPtot = -896128.3166 BOND = 9971.2084 ANGLE = 26211.2531 DIHED = 38058.6733 1-4 NB = 12556.2024 1-4 EEL = 163179.4294 VDWAALS = 88032.8395 EELEC = -1234137.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 44304.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703000.6144 EKtot = 193957.8049 EPtot = -896958.4193 BOND = 9809.9917 ANGLE = 26125.2254 DIHED = 37900.8412 1-4 NB = 12596.1939 1-4 EEL = 163297.1370 VDWAALS = 88155.7432 EELEC = -1234843.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 44305.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703000.6299 EKtot = 193383.4099 EPtot = -896384.0398 BOND = 10115.0116 ANGLE = 26095.5562 DIHED = 37886.3828 1-4 NB = 12563.9989 1-4 EEL = 163346.3895 VDWAALS = 87959.6266 EELEC = -1234351.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 44306.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703001.7846 EKtot = 193829.0363 EPtot = -896830.8209 BOND = 10133.8968 ANGLE = 26355.2233 DIHED = 37971.9855 1-4 NB = 12646.6563 1-4 EEL = 163172.7082 VDWAALS = 88481.4570 EELEC = -1235592.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 44307.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703001.5265 EKtot = 193567.0305 EPtot = -896568.5571 BOND = 9858.9434 ANGLE = 26445.0525 DIHED = 38000.4187 1-4 NB = 12618.2437 1-4 EEL = 163281.6310 VDWAALS = 87781.3328 EELEC = -1234554.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 44308.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -703000.2096 EKtot = 194288.4631 EPtot = -897288.6727 BOND = 9952.1206 ANGLE = 26301.6142 DIHED = 37947.0833 1-4 NB = 12625.3200 1-4 EEL = 162999.5404 VDWAALS = 88526.1088 EELEC = -1235640.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 44309.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702997.7365 EKtot = 193445.7416 EPtot = -896443.4780 BOND = 10071.1263 ANGLE = 26185.6046 DIHED = 37930.6789 1-4 NB = 12519.0574 1-4 EEL = 163183.9887 VDWAALS = 87683.9994 EELEC = -1234017.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 44310.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -702994.3645 EKtot = 193135.0143 EPtot = -896129.3789 BOND = 9858.5355 ANGLE = 26301.1868 DIHED = 37787.8951 1-4 NB = 12654.1976 1-4 EEL = 163093.7641 VDWAALS = 87359.6038 EELEC = -1233184.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 44311.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703002.0070 EKtot = 193572.9498 EPtot = -896574.9568 BOND = 9847.1992 ANGLE = 26210.7027 DIHED = 37979.6365 1-4 NB = 12612.0733 1-4 EEL = 163286.1307 VDWAALS = 88234.1622 EELEC = -1234744.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 44312.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702999.5994 EKtot = 193835.3809 EPtot = -896834.9803 BOND = 9859.7764 ANGLE = 26257.8198 DIHED = 37945.1631 1-4 NB = 12683.3253 1-4 EEL = 163310.9377 VDWAALS = 88618.2831 EELEC = -1235510.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 44313.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703001.9834 EKtot = 193598.1822 EPtot = -896600.1655 BOND = 9879.5873 ANGLE = 26407.9264 DIHED = 37995.1339 1-4 NB = 12632.7480 1-4 EEL = 163097.1840 VDWAALS = 88118.6615 EELEC = -1234731.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 44314.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703005.0025 EKtot = 193821.1433 EPtot = -896826.1458 BOND = 9907.1339 ANGLE = 26223.6659 DIHED = 37938.6127 1-4 NB = 12649.4813 1-4 EEL = 163212.2606 VDWAALS = 88553.9543 EELEC = -1235311.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 44315.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703001.7118 EKtot = 193477.4073 EPtot = -896479.1190 BOND = 9917.9736 ANGLE = 26225.4390 DIHED = 38004.7714 1-4 NB = 12714.3210 1-4 EEL = 163235.0820 VDWAALS = 88235.2880 EELEC = -1234811.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 44316.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703002.2321 EKtot = 193455.9820 EPtot = -896458.2141 BOND = 9872.0202 ANGLE = 26284.1364 DIHED = 37987.2670 1-4 NB = 12597.8967 1-4 EEL = 163288.7741 VDWAALS = 87814.9556 EELEC = -1234303.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 44317.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703004.7274 EKtot = 193936.6900 EPtot = -896941.4174 BOND = 9937.8878 ANGLE = 26256.0054 DIHED = 37958.1337 1-4 NB = 12602.8587 1-4 EEL = 163004.6235 VDWAALS = 88168.9338 EELEC = -1234869.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 44318.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703004.2258 EKtot = 194066.5722 EPtot = -897070.7981 BOND = 9823.9525 ANGLE = 26180.9266 DIHED = 38022.7153 1-4 NB = 12669.5543 1-4 EEL = 163059.7707 VDWAALS = 88352.1035 EELEC = -1235179.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 44319.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702997.7990 EKtot = 193675.2223 EPtot = -896673.0213 BOND = 10085.9151 ANGLE = 26210.3920 DIHED = 37893.9691 1-4 NB = 12666.5571 1-4 EEL = 163174.9117 VDWAALS = 88359.9446 EELEC = -1235064.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 44320.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703002.3966 EKtot = 193684.6856 EPtot = -896687.0822 BOND = 10057.7766 ANGLE = 26342.7830 DIHED = 37971.9651 1-4 NB = 12609.4199 1-4 EEL = 162983.0620 VDWAALS = 87845.0701 EELEC = -1234497.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 44321.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703000.4627 EKtot = 193516.0922 EPtot = -896516.5549 BOND = 9894.1584 ANGLE = 26216.2668 DIHED = 37933.5748 1-4 NB = 12654.1002 1-4 EEL = 163340.8163 VDWAALS = 88663.2683 EELEC = -1235218.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 44322.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703000.9419 EKtot = 193795.0217 EPtot = -896795.9636 BOND = 9986.1008 ANGLE = 26408.0267 DIHED = 37804.2387 1-4 NB = 12486.9077 1-4 EEL = 163172.2291 VDWAALS = 88111.9914 EELEC = -1234765.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 44323.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702998.6126 EKtot = 193794.1331 EPtot = -896792.7456 BOND = 9969.6255 ANGLE = 26281.1763 DIHED = 38010.9067 1-4 NB = 12615.2857 1-4 EEL = 163022.0777 VDWAALS = 88007.7506 EELEC = -1234699.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 44324.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -703000.9520 EKtot = 194074.7301 EPtot = -897075.6821 BOND = 9896.9524 ANGLE = 26003.4009 DIHED = 37926.5594 1-4 NB = 12620.2898 1-4 EEL = 163161.7754 VDWAALS = 87599.1754 EELEC = -1234283.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 44325.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703001.8432 EKtot = 193564.9926 EPtot = -896566.8358 BOND = 9930.2789 ANGLE = 26196.3162 DIHED = 37993.6731 1-4 NB = 12630.1322 1-4 EEL = 163111.3276 VDWAALS = 88077.6503 EELEC = -1234506.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 44326.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703008.6251 EKtot = 194032.1095 EPtot = -897040.7346 BOND = 9913.2084 ANGLE = 26173.2288 DIHED = 37981.7457 1-4 NB = 12661.6198 1-4 EEL = 163113.0485 VDWAALS = 87937.4828 EELEC = -1234821.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 44327.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703008.1906 EKtot = 194106.7951 EPtot = -897114.9857 BOND = 9931.1923 ANGLE = 26137.6421 DIHED = 37941.0196 1-4 NB = 12659.8098 1-4 EEL = 163070.0523 VDWAALS = 88288.5472 EELEC = -1235143.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 44328.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -703009.6805 EKtot = 194229.9027 EPtot = -897239.5832 BOND = 9765.2215 ANGLE = 26246.4089 DIHED = 37885.1209 1-4 NB = 12713.8091 1-4 EEL = 163091.6462 VDWAALS = 87889.1948 EELEC = -1234830.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 44329.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703004.4705 EKtot = 193636.3505 EPtot = -896640.8210 BOND = 10048.5173 ANGLE = 26243.1923 DIHED = 37942.4765 1-4 NB = 12650.0742 1-4 EEL = 162970.1442 VDWAALS = 88176.7107 EELEC = -1234671.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 44330.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703003.3646 EKtot = 193742.0284 EPtot = -896745.3930 BOND = 9869.3485 ANGLE = 26323.1255 DIHED = 37878.3802 1-4 NB = 12713.9284 1-4 EEL = 163268.7064 VDWAALS = 88225.6270 EELEC = -1235024.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 44331.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703001.2948 EKtot = 193293.3696 EPtot = -896294.6644 BOND = 9828.2129 ANGLE = 26109.4651 DIHED = 37891.8971 1-4 NB = 12687.9204 1-4 EEL = 163219.0456 VDWAALS = 87673.8189 EELEC = -1233705.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 44332.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -703006.3964 EKtot = 194320.8344 EPtot = -897327.2308 BOND = 10015.2415 ANGLE = 26116.7661 DIHED = 37930.4778 1-4 NB = 12655.8264 1-4 EEL = 163228.1218 VDWAALS = 88301.7917 EELEC = -1235575.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 44333.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703007.8468 EKtot = 193823.2562 EPtot = -896831.1030 BOND = 9931.5178 ANGLE = 26288.9886 DIHED = 37968.7257 1-4 NB = 12677.6773 1-4 EEL = 163182.8173 VDWAALS = 88578.1721 EELEC = -1235459.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 44334.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703002.5770 EKtot = 193290.4794 EPtot = -896293.0564 BOND = 9929.4798 ANGLE = 26354.9088 DIHED = 37904.9254 1-4 NB = 12715.0454 1-4 EEL = 163144.6163 VDWAALS = 87406.1417 EELEC = -1233748.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 44335.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703004.0113 EKtot = 193811.2241 EPtot = -896815.2354 BOND = 9886.2835 ANGLE = 26280.3038 DIHED = 37989.8238 1-4 NB = 12615.5870 1-4 EEL = 163178.8090 VDWAALS = 87339.2366 EELEC = -1234105.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 44336.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703007.2271 EKtot = 193694.4671 EPtot = -896701.6943 BOND = 10062.0506 ANGLE = 26055.9786 DIHED = 37971.1367 1-4 NB = 12660.1735 1-4 EEL = 163127.5190 VDWAALS = 87753.9520 EELEC = -1234332.5047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 44337.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703004.6817 EKtot = 193960.9996 EPtot = -896965.6813 BOND = 9947.2446 ANGLE = 26232.2335 DIHED = 37875.0126 1-4 NB = 12659.1370 1-4 EEL = 163235.0539 VDWAALS = 88657.2644 EELEC = -1235571.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 44338.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703002.6230 EKtot = 193381.8828 EPtot = -896384.5058 BOND = 9969.7111 ANGLE = 26466.3311 DIHED = 37861.7771 1-4 NB = 12579.1102 1-4 EEL = 163021.6484 VDWAALS = 87864.2738 EELEC = -1234147.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 44339.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703003.6039 EKtot = 193521.7634 EPtot = -896525.3673 BOND = 9910.9860 ANGLE = 26138.3720 DIHED = 37991.6190 1-4 NB = 12749.7826 1-4 EEL = 163013.6528 VDWAALS = 87796.8098 EELEC = -1234126.5896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 44340.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703003.4480 EKtot = 193964.6003 EPtot = -896968.0483 BOND = 10061.8417 ANGLE = 26277.9307 DIHED = 37895.8330 1-4 NB = 12605.6583 1-4 EEL = 162949.4779 VDWAALS = 88263.1669 EELEC = -1235021.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 44341.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703004.4822 EKtot = 193818.3833 EPtot = -896822.8656 BOND = 9892.2206 ANGLE = 26440.6598 DIHED = 37965.7226 1-4 NB = 12537.7875 1-4 EEL = 163096.8191 VDWAALS = 87636.7106 EELEC = -1234392.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 44342.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703005.2021 EKtot = 194105.3451 EPtot = -897110.5472 BOND = 9932.6027 ANGLE = 26250.4014 DIHED = 38027.0654 1-4 NB = 12581.7357 1-4 EEL = 163151.1605 VDWAALS = 88037.1230 EELEC = -1235090.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 44343.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703003.6542 EKtot = 193832.1386 EPtot = -896835.7928 BOND = 9988.7667 ANGLE = 26238.7600 DIHED = 37842.5002 1-4 NB = 12676.4852 1-4 EEL = 163148.6499 VDWAALS = 87788.0001 EELEC = -1234518.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 44344.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703005.6225 EKtot = 193721.2886 EPtot = -896726.9111 BOND = 9912.6025 ANGLE = 26133.0215 DIHED = 37977.1141 1-4 NB = 12769.4440 1-4 EEL = 163319.1727 VDWAALS = 87517.2186 EELEC = -1234355.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 44345.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703001.4748 EKtot = 193806.3687 EPtot = -896807.8435 BOND = 9914.6460 ANGLE = 26355.1232 DIHED = 38028.5758 1-4 NB = 12670.0668 1-4 EEL = 163105.4478 VDWAALS = 88612.1424 EELEC = -1235493.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 44346.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703003.6090 EKtot = 193665.8627 EPtot = -896669.4716 BOND = 9998.8073 ANGLE = 26345.4567 DIHED = 37824.7061 1-4 NB = 12682.6002 1-4 EEL = 163193.6335 VDWAALS = 88809.8625 EELEC = -1235524.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 44347.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703002.0203 EKtot = 193747.8851 EPtot = -896749.9054 BOND = 10079.0449 ANGLE = 26306.4570 DIHED = 38003.0233 1-4 NB = 12678.7744 1-4 EEL = 163050.6245 VDWAALS = 88971.1100 EELEC = -1235838.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 44348.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -703004.9005 EKtot = 194291.5665 EPtot = -897296.4669 BOND = 9974.6076 ANGLE = 26163.5669 DIHED = 37978.1510 1-4 NB = 12627.9678 1-4 EEL = 162843.7645 VDWAALS = 88232.3858 EELEC = -1235116.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 44349.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703003.8577 EKtot = 193719.5821 EPtot = -896723.4398 BOND = 9921.5766 ANGLE = 26262.2018 DIHED = 37915.1887 1-4 NB = 12657.3828 1-4 EEL = 163108.8666 VDWAALS = 88183.4433 EELEC = -1234772.0996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 44350.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703003.6054 EKtot = 193572.6582 EPtot = -896576.2636 BOND = 10071.6352 ANGLE = 26129.4955 DIHED = 37837.1483 1-4 NB = 12589.8273 1-4 EEL = 163084.5283 VDWAALS = 88321.8616 EELEC = -1234610.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 44351.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -702999.8717 EKtot = 193068.3867 EPtot = -896068.2584 BOND = 10076.6300 ANGLE = 26450.5567 DIHED = 37989.0415 1-4 NB = 12555.4823 1-4 EEL = 162954.6172 VDWAALS = 87732.1208 EELEC = -1233826.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 44352.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703003.6276 EKtot = 193461.0537 EPtot = -896464.6813 BOND = 9884.0499 ANGLE = 26265.0638 DIHED = 37960.6493 1-4 NB = 12615.1444 1-4 EEL = 163219.0285 VDWAALS = 88128.8471 EELEC = -1234537.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 44353.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703003.2429 EKtot = 193603.7383 EPtot = -896606.9812 BOND = 10009.3386 ANGLE = 26369.5844 DIHED = 38005.5715 1-4 NB = 12658.2652 1-4 EEL = 163108.6565 VDWAALS = 87621.9250 EELEC = -1234380.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 44354.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703002.2819 EKtot = 193640.8850 EPtot = -896643.1669 BOND = 10042.4715 ANGLE = 26142.1953 DIHED = 38042.0037 1-4 NB = 12654.7115 1-4 EEL = 163159.5597 VDWAALS = 88502.1510 EELEC = -1235186.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 44355.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -703002.6975 EKtot = 193119.6312 EPtot = -896122.3287 BOND = 9952.8081 ANGLE = 26374.6765 DIHED = 37857.2985 1-4 NB = 12613.2891 1-4 EEL = 163185.8675 VDWAALS = 87818.1941 EELEC = -1233924.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 44356.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -703006.4766 EKtot = 194299.0389 EPtot = -897305.5155 BOND = 9881.3597 ANGLE = 26176.0261 DIHED = 37921.2948 1-4 NB = 12586.2781 1-4 EEL = 163171.3197 VDWAALS = 88133.8397 EELEC = -1235175.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 44357.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702999.5405 EKtot = 193525.4974 EPtot = -896525.0378 BOND = 9890.5373 ANGLE = 26334.6971 DIHED = 37959.6441 1-4 NB = 12666.9469 1-4 EEL = 163071.3298 VDWAALS = 87868.9913 EELEC = -1234317.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 44358.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703002.6230 EKtot = 193990.6131 EPtot = -896993.2361 BOND = 9887.7594 ANGLE = 26455.4835 DIHED = 38077.9624 1-4 NB = 12544.4496 1-4 EEL = 163164.5650 VDWAALS = 88203.8123 EELEC = -1235327.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 44359.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703004.1495 EKtot = 194014.6345 EPtot = -897018.7840 BOND = 9904.4443 ANGLE = 26310.0822 DIHED = 37879.9086 1-4 NB = 12662.5950 1-4 EEL = 163177.7895 VDWAALS = 87904.1321 EELEC = -1234857.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 44360.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703003.8394 EKtot = 193526.5636 EPtot = -896530.4031 BOND = 9902.1274 ANGLE = 26550.0173 DIHED = 38190.9482 1-4 NB = 12656.4652 1-4 EEL = 163033.0600 VDWAALS = 89280.1145 EELEC = -1236143.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 44361.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703005.8634 EKtot = 193741.8505 EPtot = -896747.7140 BOND = 9920.2610 ANGLE = 26177.9623 DIHED = 38057.5701 1-4 NB = 12610.7167 1-4 EEL = 162932.1327 VDWAALS = 87405.1289 EELEC = -1233851.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 44362.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703002.8165 EKtot = 193983.8556 EPtot = -896986.6721 BOND = 9906.8557 ANGLE = 26282.9739 DIHED = 37848.5876 1-4 NB = 12578.1373 1-4 EEL = 162952.4892 VDWAALS = 87941.1483 EELEC = -1234496.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 44363.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703004.1190 EKtot = 193568.2788 EPtot = -896572.3978 BOND = 10023.9776 ANGLE = 26295.3318 DIHED = 37939.9839 1-4 NB = 12657.1268 1-4 EEL = 163051.2225 VDWAALS = 88255.2904 EELEC = -1234795.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 44364.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703005.7319 EKtot = 193827.8168 EPtot = -896833.5487 BOND = 9949.4891 ANGLE = 26248.5959 DIHED = 38125.0187 1-4 NB = 12622.0138 1-4 EEL = 163149.2897 VDWAALS = 88420.4222 EELEC = -1235348.3780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 44365.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702998.6703 EKtot = 193428.4660 EPtot = -896427.1364 BOND = 9992.4680 ANGLE = 26451.9830 DIHED = 37915.4165 1-4 NB = 12620.8801 1-4 EEL = 163233.7109 VDWAALS = 88371.1352 EELEC = -1235012.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 44366.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703003.5429 EKtot = 193862.4805 EPtot = -896866.0235 BOND = 9962.5664 ANGLE = 26460.0819 DIHED = 37909.3418 1-4 NB = 12542.2163 1-4 EEL = 162975.7489 VDWAALS = 87573.5038 EELEC = -1234289.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 44367.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703004.6006 EKtot = 193830.5988 EPtot = -896835.1995 BOND = 9910.6545 ANGLE = 26263.0349 DIHED = 37989.7998 1-4 NB = 12664.9365 1-4 EEL = 163306.2114 VDWAALS = 88321.6249 EELEC = -1235291.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 44368.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703000.9732 EKtot = 193273.1541 EPtot = -896274.1273 BOND = 10080.6390 ANGLE = 26461.2282 DIHED = 37834.5943 1-4 NB = 12647.1859 1-4 EEL = 163182.5764 VDWAALS = 88564.7817 EELEC = -1235045.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 44369.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702999.2934 EKtot = 193769.5547 EPtot = -896768.8480 BOND = 10147.8029 ANGLE = 26148.7902 DIHED = 38039.3722 1-4 NB = 12674.4086 1-4 EEL = 163139.0471 VDWAALS = 87859.8549 EELEC = -1234778.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 44370.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702998.0919 EKtot = 193742.2997 EPtot = -896740.3916 BOND = 10000.2886 ANGLE = 26381.0305 DIHED = 37913.8545 1-4 NB = 12534.1977 1-4 EEL = 163001.0581 VDWAALS = 88253.6027 EELEC = -1234824.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 44371.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703004.1646 EKtot = 193411.9339 EPtot = -896416.0985 BOND = 10026.1199 ANGLE = 26470.4237 DIHED = 37968.6112 1-4 NB = 12599.3447 1-4 EEL = 163081.8791 VDWAALS = 88188.9141 EELEC = -1234751.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 44372.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703003.2522 EKtot = 193754.6388 EPtot = -896757.8910 BOND = 9963.3637 ANGLE = 26305.0634 DIHED = 37965.0056 1-4 NB = 12734.0938 1-4 EEL = 163125.2779 VDWAALS = 87625.5212 EELEC = -1234476.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 44373.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703006.0388 EKtot = 193311.0141 EPtot = -896317.0529 BOND = 9940.8491 ANGLE = 26182.6805 DIHED = 37817.6563 1-4 NB = 12720.7151 1-4 EEL = 163042.1762 VDWAALS = 88203.2309 EELEC = -1234224.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 44374.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703004.8206 EKtot = 193507.2576 EPtot = -896512.0782 BOND = 9971.3755 ANGLE = 26347.2800 DIHED = 37988.5366 1-4 NB = 12613.9630 1-4 EEL = 163219.5732 VDWAALS = 87644.7924 EELEC = -1234297.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 44375.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703000.3074 EKtot = 193681.8304 EPtot = -896682.1377 BOND = 9890.0471 ANGLE = 26215.2182 DIHED = 37931.0498 1-4 NB = 12678.6075 1-4 EEL = 163144.9512 VDWAALS = 87687.2304 EELEC = -1234229.2419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 44376.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703002.5639 EKtot = 193497.6920 EPtot = -896500.2559 BOND = 9974.3443 ANGLE = 26262.0179 DIHED = 38019.4049 1-4 NB = 12622.3640 1-4 EEL = 162967.2276 VDWAALS = 88069.5282 EELEC = -1234415.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 44377.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702998.4882 EKtot = 193577.3007 EPtot = -896575.7889 BOND = 9971.3462 ANGLE = 26130.4595 DIHED = 37902.7791 1-4 NB = 12618.8150 1-4 EEL = 163216.5653 VDWAALS = 87998.8099 EELEC = -1234414.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 44378.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703006.3314 EKtot = 193651.1826 EPtot = -896657.5140 BOND = 9876.9696 ANGLE = 26117.1910 DIHED = 38122.4244 1-4 NB = 12569.7895 1-4 EEL = 163176.6509 VDWAALS = 87771.4460 EELEC = -1234291.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 44379.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -703001.8348 EKtot = 193253.1496 EPtot = -896254.9844 BOND = 9983.1326 ANGLE = 26317.9934 DIHED = 37982.6618 1-4 NB = 12603.4373 1-4 EEL = 163065.7398 VDWAALS = 88010.1485 EELEC = -1234218.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 44380.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703001.2378 EKtot = 193500.0836 EPtot = -896501.3214 BOND = 9787.5087 ANGLE = 26317.0144 DIHED = 38002.6393 1-4 NB = 12609.2093 1-4 EEL = 163270.8032 VDWAALS = 88487.2935 EELEC = -1234975.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 44381.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703004.8257 EKtot = 193778.9492 EPtot = -896783.7749 BOND = 9909.3086 ANGLE = 26136.3962 DIHED = 38004.1116 1-4 NB = 12557.4373 1-4 EEL = 163172.2851 VDWAALS = 88287.4759 EELEC = -1234850.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 44382.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703000.3290 EKtot = 193677.4249 EPtot = -896677.7539 BOND = 10062.5517 ANGLE = 26362.7113 DIHED = 38100.1437 1-4 NB = 12557.5825 1-4 EEL = 162920.3374 VDWAALS = 87790.9293 EELEC = -1234472.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 44383.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703000.7673 EKtot = 193673.2911 EPtot = -896674.0584 BOND = 9985.8251 ANGLE = 26152.8833 DIHED = 37954.3806 1-4 NB = 12729.5733 1-4 EEL = 163230.7863 VDWAALS = 87822.2426 EELEC = -1234549.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 44384.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703000.0212 EKtot = 193834.4127 EPtot = -896834.4339 BOND = 9921.2073 ANGLE = 26287.3698 DIHED = 37981.0927 1-4 NB = 12577.9212 1-4 EEL = 163156.3310 VDWAALS = 87861.3227 EELEC = -1234619.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 44385.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703005.7216 EKtot = 193332.6751 EPtot = -896338.3967 BOND = 9875.3263 ANGLE = 26305.1050 DIHED = 38037.6067 1-4 NB = 12674.5711 1-4 EEL = 163286.2599 VDWAALS = 88410.5915 EELEC = -1234927.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 44386.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703001.9894 EKtot = 193502.0234 EPtot = -896504.0127 BOND = 9987.2784 ANGLE = 26374.3705 DIHED = 38004.7600 1-4 NB = 12612.9460 1-4 EEL = 162984.3926 VDWAALS = 87392.3344 EELEC = -1233860.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 44387.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703005.3231 EKtot = 193564.6384 EPtot = -896569.9615 BOND = 9891.2108 ANGLE = 26315.6681 DIHED = 37967.4703 1-4 NB = 12645.1826 1-4 EEL = 163001.6555 VDWAALS = 87778.7749 EELEC = -1234169.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 44388.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703004.5868 EKtot = 193957.9648 EPtot = -896962.5516 BOND = 9859.7900 ANGLE = 26513.9404 DIHED = 38045.2766 1-4 NB = 12467.8604 1-4 EEL = 163012.7518 VDWAALS = 88190.7392 EELEC = -1235052.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 44389.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703000.3543 EKtot = 193643.0283 EPtot = -896643.3826 BOND = 9951.8709 ANGLE = 26356.2567 DIHED = 38018.1511 1-4 NB = 12637.5524 1-4 EEL = 163160.4030 VDWAALS = 88145.4454 EELEC = -1234913.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 44390.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703001.3590 EKtot = 193442.0708 EPtot = -896443.4298 BOND = 10015.5577 ANGLE = 26366.3012 DIHED = 38023.4563 1-4 NB = 12648.4399 1-4 EEL = 163094.7251 VDWAALS = 87789.3796 EELEC = -1234381.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 44391.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703000.0547 EKtot = 193484.2343 EPtot = -896484.2890 BOND = 9947.1278 ANGLE = 26464.2709 DIHED = 38080.0677 1-4 NB = 12623.8251 1-4 EEL = 162985.9626 VDWAALS = 87179.6866 EELEC = -1233765.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 44392.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703006.1746 EKtot = 193722.7753 EPtot = -896728.9499 BOND = 9995.8156 ANGLE = 26250.8391 DIHED = 38114.1539 1-4 NB = 12648.9883 1-4 EEL = 163041.4663 VDWAALS = 88312.4015 EELEC = -1235092.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 44393.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703002.9457 EKtot = 193544.4720 EPtot = -896547.4177 BOND = 9966.1715 ANGLE = 26188.3120 DIHED = 37931.2928 1-4 NB = 12647.5586 1-4 EEL = 163243.7122 VDWAALS = 87471.8777 EELEC = -1233996.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 44394.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703002.4245 EKtot = 193502.1400 EPtot = -896504.5645 BOND = 9981.1199 ANGLE = 26287.3848 DIHED = 37961.1691 1-4 NB = 12619.5408 1-4 EEL = 163164.4507 VDWAALS = 88169.2710 EELEC = -1234687.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 44395.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703001.7177 EKtot = 193944.4001 EPtot = -896946.1178 BOND = 9998.9185 ANGLE = 26307.4077 DIHED = 37908.1994 1-4 NB = 12568.2236 1-4 EEL = 163066.1394 VDWAALS = 87684.9836 EELEC = -1234479.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 44396.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703004.1285 EKtot = 193722.7715 EPtot = -896726.9000 BOND = 10006.6894 ANGLE = 26291.6666 DIHED = 37874.5814 1-4 NB = 12639.0980 1-4 EEL = 163061.9389 VDWAALS = 88165.0132 EELEC = -1234765.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 44397.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703004.5346 EKtot = 193704.0011 EPtot = -896708.5357 BOND = 9959.8244 ANGLE = 26132.2749 DIHED = 37964.4464 1-4 NB = 12647.9324 1-4 EEL = 162955.5825 VDWAALS = 88346.2887 EELEC = -1234714.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 44398.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703006.9480 EKtot = 194035.4949 EPtot = -897042.4429 BOND = 9853.0404 ANGLE = 26281.8207 DIHED = 37976.1033 1-4 NB = 12669.2276 1-4 EEL = 163128.9495 VDWAALS = 88910.8748 EELEC = -1235862.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 44399.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -703000.7960 EKtot = 194229.0495 EPtot = -897229.8455 BOND = 9818.5309 ANGLE = 26157.3946 DIHED = 37968.3087 1-4 NB = 12605.6861 1-4 EEL = 163157.7324 VDWAALS = 88077.6903 EELEC = -1235015.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 44400.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702999.7655 EKtot = 193912.4282 EPtot = -896912.1936 BOND = 9913.6752 ANGLE = 26382.3323 DIHED = 37896.8654 1-4 NB = 12647.9573 1-4 EEL = 163185.6072 VDWAALS = 88342.0896 EELEC = -1235280.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 44401.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703003.0482 EKtot = 194111.7266 EPtot = -897114.7748 BOND = 9769.6193 ANGLE = 26393.9879 DIHED = 38026.9088 1-4 NB = 12589.3450 1-4 EEL = 163049.2591 VDWAALS = 88170.6161 EELEC = -1235114.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 44402.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703001.8593 EKtot = 193398.9924 EPtot = -896400.8517 BOND = 10000.2026 ANGLE = 26169.5045 DIHED = 37864.0999 1-4 NB = 12678.8491 1-4 EEL = 163138.7948 VDWAALS = 88149.8286 EELEC = -1234402.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 44403.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703001.2657 EKtot = 193529.3999 EPtot = -896530.6656 BOND = 9906.8214 ANGLE = 26338.0934 DIHED = 38114.9931 1-4 NB = 12539.4975 1-4 EEL = 162920.1285 VDWAALS = 88559.5232 EELEC = -1234909.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 44404.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703002.9563 EKtot = 193400.9465 EPtot = -896403.9028 BOND = 9900.1627 ANGLE = 26275.2319 DIHED = 38112.2505 1-4 NB = 12586.1186 1-4 EEL = 163146.3831 VDWAALS = 88011.9760 EELEC = -1234436.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 44405.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703004.2322 EKtot = 193842.6245 EPtot = -896846.8567 BOND = 10008.0853 ANGLE = 26269.6047 DIHED = 37959.0834 1-4 NB = 12644.5244 1-4 EEL = 163254.0065 VDWAALS = 88073.1834 EELEC = -1235055.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 44406.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703000.5496 EKtot = 193368.1282 EPtot = -896368.6778 BOND = 10028.5734 ANGLE = 26197.8806 DIHED = 37893.8490 1-4 NB = 12627.2017 1-4 EEL = 163082.8987 VDWAALS = 87761.3890 EELEC = -1233960.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 44407.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703001.3190 EKtot = 194052.4579 EPtot = -897053.7769 BOND = 9749.8463 ANGLE = 26254.9341 DIHED = 38002.3181 1-4 NB = 12676.3654 1-4 EEL = 163228.0176 VDWAALS = 87879.2625 EELEC = -1234844.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 44408.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703000.6818 EKtot = 193347.3000 EPtot = -896347.9819 BOND = 9867.6579 ANGLE = 26445.8680 DIHED = 38013.6575 1-4 NB = 12614.4260 1-4 EEL = 163011.6468 VDWAALS = 88087.9898 EELEC = -1234389.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 44409.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -702999.7141 EKtot = 192929.6514 EPtot = -895929.3655 BOND = 9951.3052 ANGLE = 26510.8425 DIHED = 38054.4547 1-4 NB = 12672.7570 1-4 EEL = 162985.2190 VDWAALS = 88351.9772 EELEC = -1234455.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 44410.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703005.9221 EKtot = 194048.2175 EPtot = -897054.1397 BOND = 9776.4982 ANGLE = 26062.9831 DIHED = 37963.5699 1-4 NB = 12647.0416 1-4 EEL = 163209.3165 VDWAALS = 88877.2959 EELEC = -1235590.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 44411.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -703005.1260 EKtot = 194169.4647 EPtot = -897174.5907 BOND = 9911.5031 ANGLE = 26193.1109 DIHED = 37975.0100 1-4 NB = 12602.1233 1-4 EEL = 162893.8991 VDWAALS = 87635.2080 EELEC = -1234385.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 44412.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703003.9756 EKtot = 193526.0126 EPtot = -896529.9882 BOND = 9936.9428 ANGLE = 26195.9787 DIHED = 38036.6847 1-4 NB = 12648.7262 1-4 EEL = 162907.9017 VDWAALS = 88197.8445 EELEC = -1234454.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 44413.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702999.4325 EKtot = 193506.5070 EPtot = -896505.9395 BOND = 9848.5884 ANGLE = 26344.1021 DIHED = 38010.8338 1-4 NB = 12677.8881 1-4 EEL = 163249.5983 VDWAALS = 88139.9981 EELEC = -1234776.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 44414.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703006.2828 EKtot = 193798.6117 EPtot = -896804.8945 BOND = 9912.2377 ANGLE = 26175.3107 DIHED = 38001.2580 1-4 NB = 12615.9153 1-4 EEL = 163063.7587 VDWAALS = 88392.0414 EELEC = -1234965.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 44415.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703004.8843 EKtot = 193478.6429 EPtot = -896483.5272 BOND = 9929.5121 ANGLE = 26319.9994 DIHED = 38067.3965 1-4 NB = 12532.5756 1-4 EEL = 163202.1122 VDWAALS = 87945.7314 EELEC = -1234480.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 44416.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703002.1889 EKtot = 193889.2517 EPtot = -896891.4406 BOND = 9966.9581 ANGLE = 26243.6008 DIHED = 37937.6719 1-4 NB = 12672.6324 1-4 EEL = 163112.3741 VDWAALS = 88132.3417 EELEC = -1234957.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 44417.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703001.0875 EKtot = 193374.2827 EPtot = -896375.3702 BOND = 9965.1823 ANGLE = 26327.2927 DIHED = 38036.7454 1-4 NB = 12561.2414 1-4 EEL = 162866.8058 VDWAALS = 87628.5011 EELEC = -1233761.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 44418.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703003.8324 EKtot = 193269.9761 EPtot = -896273.8085 BOND = 9882.5676 ANGLE = 26219.2439 DIHED = 38036.3311 1-4 NB = 12640.8817 1-4 EEL = 163021.7863 VDWAALS = 88542.2511 EELEC = -1234616.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 44419.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702998.5855 EKtot = 193934.0406 EPtot = -896932.6261 BOND = 9950.8519 ANGLE = 26277.2838 DIHED = 37963.8630 1-4 NB = 12608.4685 1-4 EEL = 162948.2103 VDWAALS = 88152.1258 EELEC = -1234833.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 44420.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703000.2521 EKtot = 193727.3569 EPtot = -896727.6090 BOND = 10024.9123 ANGLE = 26269.4059 DIHED = 38015.8579 1-4 NB = 12674.8443 1-4 EEL = 163146.5287 VDWAALS = 87544.7694 EELEC = -1234403.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 44421.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703000.6845 EKtot = 193893.7511 EPtot = -896894.4357 BOND = 10022.4709 ANGLE = 26182.7756 DIHED = 38031.1400 1-4 NB = 12531.3675 1-4 EEL = 163069.6967 VDWAALS = 87966.6488 EELEC = -1234698.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 44422.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702999.9710 EKtot = 193498.2891 EPtot = -896498.2602 BOND = 9996.4553 ANGLE = 26100.6979 DIHED = 38053.1673 1-4 NB = 12571.7800 1-4 EEL = 163051.8126 VDWAALS = 87925.0460 EELEC = -1234197.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 44423.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703000.1096 EKtot = 193402.2960 EPtot = -896402.4055 BOND = 9915.2487 ANGLE = 26286.5849 DIHED = 37966.2015 1-4 NB = 12627.7313 1-4 EEL = 163082.3432 VDWAALS = 87775.2246 EELEC = -1234055.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 44424.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703001.0861 EKtot = 193885.8310 EPtot = -896886.9171 BOND = 9935.1637 ANGLE = 26177.6023 DIHED = 38138.2161 1-4 NB = 12588.1550 1-4 EEL = 163193.3814 VDWAALS = 88493.1829 EELEC = -1235412.6185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 44425.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702995.3914 EKtot = 193861.1829 EPtot = -896856.5743 BOND = 9796.7486 ANGLE = 26451.6030 DIHED = 37971.5515 1-4 NB = 12521.8875 1-4 EEL = 163126.0529 VDWAALS = 88101.9183 EELEC = -1234826.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 44426.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702999.0601 EKtot = 193611.1219 EPtot = -896610.1820 BOND = 10031.1643 ANGLE = 26266.1610 DIHED = 37944.8844 1-4 NB = 12567.1905 1-4 EEL = 163074.1379 VDWAALS = 87806.2616 EELEC = -1234299.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 44427.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703004.0066 EKtot = 194234.0258 EPtot = -897238.0323 BOND = 9843.7188 ANGLE = 26353.3537 DIHED = 38042.1713 1-4 NB = 12635.0264 1-4 EEL = 162986.2635 VDWAALS = 88552.7999 EELEC = -1235651.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 44428.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702996.9165 EKtot = 193676.3498 EPtot = -896673.2663 BOND = 9939.0939 ANGLE = 26503.3906 DIHED = 38049.1595 1-4 NB = 12626.8975 1-4 EEL = 163169.1515 VDWAALS = 87669.6570 EELEC = -1234630.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 44429.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703002.6917 EKtot = 193857.5890 EPtot = -896860.2807 BOND = 9870.4179 ANGLE = 26328.5474 DIHED = 37974.9750 1-4 NB = 12668.7746 1-4 EEL = 163164.5419 VDWAALS = 88017.4128 EELEC = -1234884.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 44430.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702998.9575 EKtot = 193780.6467 EPtot = -896779.6042 BOND = 10055.2298 ANGLE = 26166.6209 DIHED = 38006.8038 1-4 NB = 12631.5345 1-4 EEL = 162964.5989 VDWAALS = 88056.9732 EELEC = -1234661.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 44431.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703000.7417 EKtot = 193323.4406 EPtot = -896324.1822 BOND = 9946.4522 ANGLE = 26342.6623 DIHED = 38049.6526 1-4 NB = 12655.7581 1-4 EEL = 163047.4021 VDWAALS = 87437.4252 EELEC = -1233803.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 44432.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702997.7308 EKtot = 193529.2436 EPtot = -896526.9743 BOND = 9963.4574 ANGLE = 26367.7224 DIHED = 37922.4214 1-4 NB = 12658.9324 1-4 EEL = 163127.4177 VDWAALS = 88292.0759 EELEC = -1234859.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 44433.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703001.8249 EKtot = 193573.1611 EPtot = -896574.9861 BOND = 9967.6186 ANGLE = 26306.1352 DIHED = 38065.2061 1-4 NB = 12578.5600 1-4 EEL = 162903.2799 VDWAALS = 88443.6795 EELEC = -1234839.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 44434.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703002.2330 EKtot = 193699.2047 EPtot = -896701.4376 BOND = 9941.6059 ANGLE = 26344.5105 DIHED = 37901.1802 1-4 NB = 12613.7974 1-4 EEL = 163084.6138 VDWAALS = 88406.8738 EELEC = -1234994.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 44435.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703000.1325 EKtot = 193864.1015 EPtot = -896864.2341 BOND = 9866.1077 ANGLE = 26229.5845 DIHED = 38096.9126 1-4 NB = 12661.5498 1-4 EEL = 163226.5420 VDWAALS = 88448.5190 EELEC = -1235393.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 44436.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702998.4202 EKtot = 193495.1880 EPtot = -896493.6083 BOND = 9937.9984 ANGLE = 26238.3505 DIHED = 38064.0097 1-4 NB = 12647.5287 1-4 EEL = 163052.3912 VDWAALS = 87385.1763 EELEC = -1233819.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 44437.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703001.6934 EKtot = 193702.1988 EPtot = -896703.8922 BOND = 9893.6319 ANGLE = 26250.7420 DIHED = 37935.3149 1-4 NB = 12613.1776 1-4 EEL = 163145.7606 VDWAALS = 88115.0398 EELEC = -1234657.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 44438.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -703005.7856 EKtot = 194325.0969 EPtot = -897330.8825 BOND = 9960.8194 ANGLE = 26091.3125 DIHED = 38024.1697 1-4 NB = 12533.2609 1-4 EEL = 163194.5339 VDWAALS = 88117.6370 EELEC = -1235252.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 44439.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -702999.8137 EKtot = 193128.8583 EPtot = -896128.6720 BOND = 9984.6630 ANGLE = 26367.9633 DIHED = 37996.6611 1-4 NB = 12614.7809 1-4 EEL = 163230.7962 VDWAALS = 88226.6509 EELEC = -1234550.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 44440.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702999.9055 EKtot = 194003.7823 EPtot = -897003.6877 BOND = 9951.3122 ANGLE = 26240.4178 DIHED = 37931.9508 1-4 NB = 12578.6327 1-4 EEL = 163022.7086 VDWAALS = 88144.2636 EELEC = -1234872.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 44441.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703002.7683 EKtot = 193495.7673 EPtot = -896498.5356 BOND = 10078.8440 ANGLE = 26450.6887 DIHED = 37964.1134 1-4 NB = 12650.8770 1-4 EEL = 163027.3028 VDWAALS = 87834.5448 EELEC = -1234504.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 44442.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -703006.1226 EKtot = 194152.6597 EPtot = -897158.7823 BOND = 9860.7269 ANGLE = 26389.0053 DIHED = 37981.2617 1-4 NB = 12630.2674 1-4 EEL = 162978.7486 VDWAALS = 87724.9616 EELEC = -1234723.7539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 44443.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -703004.3182 EKtot = 194168.8360 EPtot = -897173.1542 BOND = 9854.9964 ANGLE = 26276.1757 DIHED = 37879.2134 1-4 NB = 12586.0445 1-4 EEL = 163008.9180 VDWAALS = 87977.0289 EELEC = -1234755.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 44444.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703000.7733 EKtot = 193935.4479 EPtot = -896936.2212 BOND = 10052.8463 ANGLE = 26306.9698 DIHED = 37926.0722 1-4 NB = 12636.0787 1-4 EEL = 163038.7103 VDWAALS = 87824.8108 EELEC = -1234721.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 44445.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702997.3958 EKtot = 193748.2339 EPtot = -896745.6298 BOND = 10130.3831 ANGLE = 26220.5672 DIHED = 37956.5979 1-4 NB = 12629.5816 1-4 EEL = 163185.9927 VDWAALS = 87827.8669 EELEC = -1234696.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 44446.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703002.7510 EKtot = 193583.3628 EPtot = -896586.1138 BOND = 9939.5331 ANGLE = 26365.4912 DIHED = 37873.0443 1-4 NB = 12717.4463 1-4 EEL = 163243.2478 VDWAALS = 88833.8715 EELEC = -1235558.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 44447.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703003.3186 EKtot = 193414.8586 EPtot = -896418.1773 BOND = 9786.5382 ANGLE = 26178.6117 DIHED = 37873.1185 1-4 NB = 12662.7023 1-4 EEL = 163150.9692 VDWAALS = 87574.6113 EELEC = -1233644.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 44448.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703001.8382 EKtot = 193919.4169 EPtot = -896921.2552 BOND = 9871.7032 ANGLE = 26077.6661 DIHED = 37966.6407 1-4 NB = 12661.2307 1-4 EEL = 163182.1818 VDWAALS = 88091.2622 EELEC = -1234771.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 44449.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703002.9972 EKtot = 193936.7992 EPtot = -896939.7964 BOND = 9949.6352 ANGLE = 26025.8507 DIHED = 38004.1456 1-4 NB = 12641.1477 1-4 EEL = 163210.0816 VDWAALS = 87686.4416 EELEC = -1234457.0988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 44450.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702999.7064 EKtot = 193672.3700 EPtot = -896672.0764 BOND = 9902.5128 ANGLE = 26116.5583 DIHED = 37943.6771 1-4 NB = 12625.2158 1-4 EEL = 163208.6740 VDWAALS = 87998.1188 EELEC = -1234466.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 44451.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702999.4105 EKtot = 193372.2805 EPtot = -896371.6910 BOND = 9873.0692 ANGLE = 26107.0502 DIHED = 38030.1997 1-4 NB = 12612.0053 1-4 EEL = 163116.1961 VDWAALS = 88059.5756 EELEC = -1234169.7870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 44452.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -703003.8387 EKtot = 194119.8316 EPtot = -897123.6703 BOND = 9928.9276 ANGLE = 26148.5500 DIHED = 37915.6178 1-4 NB = 12645.4954 1-4 EEL = 163054.5071 VDWAALS = 88652.5581 EELEC = -1235469.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 44453.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -703004.2709 EKtot = 194192.5551 EPtot = -897196.8260 BOND = 9839.0770 ANGLE = 26172.8927 DIHED = 37945.6830 1-4 NB = 12588.4309 1-4 EEL = 163114.0028 VDWAALS = 87865.8691 EELEC = -1234722.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 44454.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -703004.0663 EKtot = 193999.3663 EPtot = -897003.4326 BOND = 9887.3253 ANGLE = 26317.7004 DIHED = 38044.0436 1-4 NB = 12657.4272 1-4 EEL = 163060.6709 VDWAALS = 88760.2397 EELEC = -1235730.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 44455.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703000.0647 EKtot = 193571.4836 EPtot = -896571.5484 BOND = 9997.7750 ANGLE = 26101.3575 DIHED = 37943.0187 1-4 NB = 12627.1865 1-4 EEL = 162964.9087 VDWAALS = 87511.8732 EELEC = -1233717.6679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 44456.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703000.4634 EKtot = 193679.7685 EPtot = -896680.2319 BOND = 9910.1231 ANGLE = 26207.0791 DIHED = 37917.0603 1-4 NB = 12607.5124 1-4 EEL = 163123.3542 VDWAALS = 88014.4901 EELEC = -1234459.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 44457.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703004.6213 EKtot = 193820.8924 EPtot = -896825.5137 BOND = 9902.3014 ANGLE = 26194.5992 DIHED = 37889.5098 1-4 NB = 12596.1528 1-4 EEL = 163129.1940 VDWAALS = 88060.6449 EELEC = -1234597.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 44458.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703005.6440 EKtot = 193839.5445 EPtot = -896845.1886 BOND = 9818.0138 ANGLE = 26223.8732 DIHED = 38022.4324 1-4 NB = 12651.4924 1-4 EEL = 163228.1580 VDWAALS = 87541.4303 EELEC = -1234330.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 44459.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703004.2266 EKtot = 193718.4148 EPtot = -896722.6415 BOND = 9905.0032 ANGLE = 26391.7737 DIHED = 37920.4876 1-4 NB = 12567.5019 1-4 EEL = 163057.3461 VDWAALS = 88432.4362 EELEC = -1234997.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 44460.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703000.6532 EKtot = 193886.2303 EPtot = -896886.8835 BOND = 9966.8638 ANGLE = 26292.3282 DIHED = 37963.0792 1-4 NB = 12621.5208 1-4 EEL = 163035.2413 VDWAALS = 87945.2317 EELEC = -1234711.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 44461.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703002.6682 EKtot = 193691.9450 EPtot = -896694.6132 BOND = 9769.8133 ANGLE = 26251.8098 DIHED = 37888.0440 1-4 NB = 12673.2891 1-4 EEL = 163234.5958 VDWAALS = 87584.4646 EELEC = -1234096.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 44462.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703007.3753 EKtot = 193569.8452 EPtot = -896577.2205 BOND = 9830.9007 ANGLE = 26072.6589 DIHED = 37845.2455 1-4 NB = 12647.9736 1-4 EEL = 163088.2279 VDWAALS = 87955.7459 EELEC = -1234017.9732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 44463.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703004.5241 EKtot = 194048.5959 EPtot = -897053.1199 BOND = 9796.9834 ANGLE = 26323.6276 DIHED = 38002.9453 1-4 NB = 12596.5678 1-4 EEL = 163252.4056 VDWAALS = 87964.9052 EELEC = -1234990.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 44464.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703000.9522 EKtot = 193247.4934 EPtot = -896248.4456 BOND = 10032.8982 ANGLE = 26140.9757 DIHED = 38096.4082 1-4 NB = 12680.4597 1-4 EEL = 162866.0694 VDWAALS = 88326.4714 EELEC = -1234391.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 44465.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703000.6935 EKtot = 193807.8257 EPtot = -896808.5192 BOND = 9729.7162 ANGLE = 26347.4768 DIHED = 37887.9407 1-4 NB = 12662.3171 1-4 EEL = 163212.4456 VDWAALS = 87958.5976 EELEC = -1234607.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 44466.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703001.6165 EKtot = 193696.4861 EPtot = -896698.1026 BOND = 9947.8187 ANGLE = 26241.7802 DIHED = 37988.4729 1-4 NB = 12571.3452 1-4 EEL = 163096.2338 VDWAALS = 88226.8626 EELEC = -1234770.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 44467.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703000.5536 EKtot = 193393.4790 EPtot = -896394.0325 BOND = 10076.1046 ANGLE = 26341.2848 DIHED = 38005.2956 1-4 NB = 12568.3581 1-4 EEL = 163117.5230 VDWAALS = 87943.5973 EELEC = -1234446.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 44468.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703001.9584 EKtot = 193472.6912 EPtot = -896474.6496 BOND = 9816.0482 ANGLE = 26417.9460 DIHED = 37927.5298 1-4 NB = 12568.4683 1-4 EEL = 163079.7677 VDWAALS = 87578.8688 EELEC = -1233863.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 44469.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703003.2333 EKtot = 193780.8292 EPtot = -896784.0625 BOND = 10119.1260 ANGLE = 26267.3528 DIHED = 37988.1702 1-4 NB = 12674.4262 1-4 EEL = 163018.5934 VDWAALS = 88397.9788 EELEC = -1235249.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 44470.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -702997.4683 EKtot = 193041.8550 EPtot = -896039.3233 BOND = 10092.0944 ANGLE = 26394.5036 DIHED = 37920.5600 1-4 NB = 12595.9896 1-4 EEL = 162968.9411 VDWAALS = 87674.4028 EELEC = -1233685.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 44471.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703000.0820 EKtot = 193756.1595 EPtot = -896756.2416 BOND = 9866.1353 ANGLE = 26412.6341 DIHED = 37892.8979 1-4 NB = 12706.2566 1-4 EEL = 163171.9294 VDWAALS = 87549.9266 EELEC = -1234356.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 44472.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -702998.4024 EKtot = 193032.5857 EPtot = -896030.9881 BOND = 10122.4084 ANGLE = 26364.6587 DIHED = 37979.6003 1-4 NB = 12575.6471 1-4 EEL = 163221.9948 VDWAALS = 88289.6475 EELEC = -1234584.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 44473.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -702998.4484 EKtot = 194353.7160 EPtot = -897352.1644 BOND = 9937.9557 ANGLE = 26415.4085 DIHED = 37942.8874 1-4 NB = 12622.8327 1-4 EEL = 163205.5217 VDWAALS = 87750.5891 EELEC = -1235227.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 44474.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703002.0129 EKtot = 193806.7571 EPtot = -896808.7700 BOND = 10020.8574 ANGLE = 26199.3402 DIHED = 38005.1503 1-4 NB = 12598.4583 1-4 EEL = 163028.3191 VDWAALS = 88439.6139 EELEC = -1235100.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 44475.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702999.9820 EKtot = 194132.6134 EPtot = -897132.5954 BOND = 9969.9496 ANGLE = 26366.9837 DIHED = 37964.0261 1-4 NB = 12514.4456 1-4 EEL = 163157.3394 VDWAALS = 88140.4047 EELEC = -1235245.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 44476.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703000.9651 EKtot = 193662.8719 EPtot = -896663.8369 BOND = 10090.1826 ANGLE = 26340.2592 DIHED = 37881.9369 1-4 NB = 12572.0887 1-4 EEL = 163099.3592 VDWAALS = 87826.8516 EELEC = -1234474.5151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 44477.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703002.9481 EKtot = 193694.0047 EPtot = -896696.9528 BOND = 9935.1787 ANGLE = 26323.6716 DIHED = 37959.5534 1-4 NB = 12773.0901 1-4 EEL = 163252.9272 VDWAALS = 88539.5915 EELEC = -1235480.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 44478.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703002.7690 EKtot = 193792.5784 EPtot = -896795.3474 BOND = 9819.5383 ANGLE = 26216.8973 DIHED = 37908.0376 1-4 NB = 12654.6537 1-4 EEL = 163154.4810 VDWAALS = 87804.6325 EELEC = -1234353.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 44479.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703003.1716 EKtot = 193810.6323 EPtot = -896813.8039 BOND = 9834.6834 ANGLE = 26218.3621 DIHED = 38017.9120 1-4 NB = 12744.6357 1-4 EEL = 163367.6150 VDWAALS = 88389.2349 EELEC = -1235386.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 44480.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -703005.8150 EKtot = 193999.5465 EPtot = -897005.3615 BOND = 9948.0928 ANGLE = 26340.7967 DIHED = 38000.8370 1-4 NB = 12644.3896 1-4 EEL = 163149.9295 VDWAALS = 88267.6555 EELEC = -1235357.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 44481.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703001.6445 EKtot = 193725.5401 EPtot = -896727.1846 BOND = 9809.7906 ANGLE = 26391.2802 DIHED = 38083.2583 1-4 NB = 12627.6512 1-4 EEL = 163194.0055 VDWAALS = 88197.4009 EELEC = -1235030.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 44482.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703002.4810 EKtot = 193938.6214 EPtot = -896941.1024 BOND = 9931.8264 ANGLE = 26406.2444 DIHED = 37845.2880 1-4 NB = 12598.3701 1-4 EEL = 163035.2948 VDWAALS = 88081.7538 EELEC = -1234839.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 44483.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703000.5545 EKtot = 193467.3025 EPtot = -896467.8570 BOND = 9862.0700 ANGLE = 26358.8438 DIHED = 37955.8729 1-4 NB = 12666.9890 1-4 EEL = 163302.0040 VDWAALS = 87988.5226 EELEC = -1234602.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 44484.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703003.5898 EKtot = 194235.8967 EPtot = -897239.4864 BOND = 10002.8305 ANGLE = 26171.8783 DIHED = 37991.6114 1-4 NB = 12706.7815 1-4 EEL = 163223.3164 VDWAALS = 88725.1088 EELEC = -1236061.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 44485.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703001.8091 EKtot = 193936.8123 EPtot = -896938.6214 BOND = 9958.1034 ANGLE = 26074.1119 DIHED = 37922.5852 1-4 NB = 12583.3833 1-4 EEL = 162984.5841 VDWAALS = 87824.9246 EELEC = -1234286.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 44486.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703000.4639 EKtot = 193647.6108 EPtot = -896648.0747 BOND = 10039.8758 ANGLE = 26331.2603 DIHED = 37908.5870 1-4 NB = 12590.4536 1-4 EEL = 163095.9588 VDWAALS = 88307.3116 EELEC = -1234921.5218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 44487.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -703005.4086 EKtot = 194135.5694 EPtot = -897140.9781 BOND = 9996.6502 ANGLE = 26177.8405 DIHED = 37935.1972 1-4 NB = 12584.6753 1-4 EEL = 163130.5912 VDWAALS = 89325.8615 EELEC = -1236291.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 44488.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702999.0342 EKtot = 193438.7570 EPtot = -896437.7911 BOND = 10007.0393 ANGLE = 26375.4191 DIHED = 37921.9136 1-4 NB = 12590.5641 1-4 EEL = 163053.6267 VDWAALS = 88574.0691 EELEC = -1234960.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 44489.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702998.9233 EKtot = 193287.9819 EPtot = -896286.9051 BOND = 10030.3152 ANGLE = 26269.9365 DIHED = 37947.3964 1-4 NB = 12630.9852 1-4 EEL = 163238.2262 VDWAALS = 88292.5930 EELEC = -1234696.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 44490.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703001.9716 EKtot = 193481.3586 EPtot = -896483.3302 BOND = 10006.7809 ANGLE = 26285.5793 DIHED = 37938.6398 1-4 NB = 12619.5472 1-4 EEL = 163035.2663 VDWAALS = 88523.4543 EELEC = -1234892.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 44491.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703000.5955 EKtot = 193713.1865 EPtot = -896713.7820 BOND = 9977.2805 ANGLE = 26245.9110 DIHED = 37850.2861 1-4 NB = 12638.0936 1-4 EEL = 163226.6000 VDWAALS = 88400.9213 EELEC = -1235052.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 44492.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -703000.7744 EKtot = 194325.9230 EPtot = -897326.6975 BOND = 9945.1881 ANGLE = 26213.7111 DIHED = 37895.0546 1-4 NB = 12711.6297 1-4 EEL = 163384.5007 VDWAALS = 88314.9759 EELEC = -1235791.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 44493.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703001.1083 EKtot = 193853.0366 EPtot = -896854.1449 BOND = 10037.3364 ANGLE = 26351.5972 DIHED = 37822.7162 1-4 NB = 12557.9456 1-4 EEL = 162962.6146 VDWAALS = 87803.8024 EELEC = -1234390.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 44494.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702997.9834 EKtot = 193622.3551 EPtot = -896620.3386 BOND = 9930.5841 ANGLE = 26065.9628 DIHED = 38058.6526 1-4 NB = 12612.5868 1-4 EEL = 163188.9129 VDWAALS = 87458.3401 EELEC = -1233935.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 44495.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -703003.5591 EKtot = 194433.3862 EPtot = -897436.9453 BOND = 9908.0659 ANGLE = 26109.0441 DIHED = 37953.5276 1-4 NB = 12583.3391 1-4 EEL = 163133.3551 VDWAALS = 87945.5345 EELEC = -1235069.8117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 44496.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -702996.6325 EKtot = 193099.8693 EPtot = -896096.5018 BOND = 9943.7703 ANGLE = 26545.2671 DIHED = 37941.2218 1-4 NB = 12626.1123 1-4 EEL = 163144.6586 VDWAALS = 88314.6635 EELEC = -1234612.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 44497.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703002.5975 EKtot = 193690.2907 EPtot = -896692.8882 BOND = 10040.8518 ANGLE = 26182.7832 DIHED = 38071.3057 1-4 NB = 12652.1285 1-4 EEL = 163108.3575 VDWAALS = 89115.8254 EELEC = -1235864.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 44498.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703004.7283 EKtot = 193754.4506 EPtot = -896759.1789 BOND = 9875.1481 ANGLE = 26314.0669 DIHED = 37996.6609 1-4 NB = 12622.0032 1-4 EEL = 163247.1427 VDWAALS = 87638.9353 EELEC = -1234453.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 44499.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703002.7559 EKtot = 194021.9058 EPtot = -897024.6617 BOND = 9957.5900 ANGLE = 26150.7587 DIHED = 38067.6801 1-4 NB = 12578.6155 1-4 EEL = 163043.4904 VDWAALS = 88471.8841 EELEC = -1235294.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 44500.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703002.4731 EKtot = 193724.3913 EPtot = -896726.8643 BOND = 9986.0279 ANGLE = 26127.9742 DIHED = 38011.7488 1-4 NB = 12578.4139 1-4 EEL = 163075.9982 VDWAALS = 88404.6116 EELEC = -1234911.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 44501.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703001.2809 EKtot = 193871.5336 EPtot = -896872.8145 BOND = 10136.4912 ANGLE = 26134.5579 DIHED = 38013.7101 1-4 NB = 12578.3069 1-4 EEL = 163084.5325 VDWAALS = 88811.3996 EELEC = -1235631.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 44502.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702999.6019 EKtot = 193281.8824 EPtot = -896281.4843 BOND = 9964.4340 ANGLE = 26221.1086 DIHED = 37966.2726 1-4 NB = 12662.3700 1-4 EEL = 163213.5236 VDWAALS = 87060.5393 EELEC = -1233369.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 44503.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703004.0105 EKtot = 193884.6334 EPtot = -896888.6439 BOND = 9919.7673 ANGLE = 26285.9302 DIHED = 37933.2786 1-4 NB = 12662.1001 1-4 EEL = 163243.5436 VDWAALS = 88944.6434 EELEC = -1235877.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 44504.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703002.9078 EKtot = 193638.0860 EPtot = -896640.9938 BOND = 10009.9170 ANGLE = 26202.0092 DIHED = 37905.0204 1-4 NB = 12575.5208 1-4 EEL = 163141.1945 VDWAALS = 87816.4210 EELEC = -1234291.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 44505.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703003.5509 EKtot = 194086.3890 EPtot = -897089.9400 BOND = 9823.2880 ANGLE = 26281.4435 DIHED = 37978.9155 1-4 NB = 12641.0718 1-4 EEL = 163304.9838 VDWAALS = 88564.7615 EELEC = -1235684.4041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 44506.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703002.4322 EKtot = 193844.3462 EPtot = -896846.7784 BOND = 9882.0153 ANGLE = 26414.0594 DIHED = 38033.9119 1-4 NB = 12623.0914 1-4 EEL = 163282.8553 VDWAALS = 87818.0585 EELEC = -1234900.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 44507.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702998.3179 EKtot = 193910.5546 EPtot = -896908.8725 BOND = 10018.6281 ANGLE = 26304.1050 DIHED = 38020.3290 1-4 NB = 12659.3568 1-4 EEL = 163086.5106 VDWAALS = 88227.3791 EELEC = -1235225.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 44508.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703002.6283 EKtot = 193520.3164 EPtot = -896522.9448 BOND = 9884.6031 ANGLE = 26401.9718 DIHED = 38071.7867 1-4 NB = 12615.1560 1-4 EEL = 163127.2164 VDWAALS = 88940.7925 EELEC = -1235564.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 44509.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703002.0349 EKtot = 193523.8938 EPtot = -896525.9287 BOND = 9959.6914 ANGLE = 26453.8451 DIHED = 37923.6339 1-4 NB = 12669.5522 1-4 EEL = 163256.6256 VDWAALS = 88148.3775 EELEC = -1234937.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 44510.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -703006.0623 EKtot = 194259.8667 EPtot = -897265.9290 BOND = 9881.7206 ANGLE = 26306.3900 DIHED = 38152.5678 1-4 NB = 12574.0425 1-4 EEL = 162976.4199 VDWAALS = 88350.8370 EELEC = -1235507.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 44511.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703005.5929 EKtot = 193681.8172 EPtot = -896687.4100 BOND = 9925.6754 ANGLE = 26414.5256 DIHED = 38054.6910 1-4 NB = 12634.1757 1-4 EEL = 163213.0400 VDWAALS = 87577.1944 EELEC = -1234506.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 44512.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703001.2365 EKtot = 193779.3855 EPtot = -896780.6220 BOND = 10072.6368 ANGLE = 26422.0764 DIHED = 38024.9565 1-4 NB = 12617.8291 1-4 EEL = 163110.0159 VDWAALS = 87939.8616 EELEC = -1234967.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 44513.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703000.8325 EKtot = 193533.5719 EPtot = -896534.4044 BOND = 9904.0511 ANGLE = 26372.8887 DIHED = 38055.7399 1-4 NB = 12693.7095 1-4 EEL = 163322.7590 VDWAALS = 88148.9912 EELEC = -1235032.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 44514.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702999.5651 EKtot = 193690.1278 EPtot = -896689.6929 BOND = 10043.3081 ANGLE = 26463.2537 DIHED = 37942.1272 1-4 NB = 12658.8851 1-4 EEL = 163283.1162 VDWAALS = 88427.1458 EELEC = -1235507.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 44515.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703001.1510 EKtot = 193483.7388 EPtot = -896484.8898 BOND = 9969.0156 ANGLE = 26262.6121 DIHED = 38129.1109 1-4 NB = 12657.0508 1-4 EEL = 163085.7866 VDWAALS = 87988.7396 EELEC = -1234577.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 44516.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703000.6510 EKtot = 193534.1038 EPtot = -896534.7548 BOND = 9991.9991 ANGLE = 26467.2752 DIHED = 38119.8497 1-4 NB = 12535.1520 1-4 EEL = 163121.2476 VDWAALS = 88682.6498 EELEC = -1235452.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 44517.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703006.6074 EKtot = 193506.5950 EPtot = -896513.2024 BOND = 9981.3300 ANGLE = 26339.8112 DIHED = 38043.9082 1-4 NB = 12601.0024 1-4 EEL = 162993.1067 VDWAALS = 88107.7378 EELEC = -1234580.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 44518.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703003.6049 EKtot = 193846.9575 EPtot = -896850.5624 BOND = 9902.7391 ANGLE = 26228.2610 DIHED = 37902.7455 1-4 NB = 12693.2263 1-4 EEL = 163315.2043 VDWAALS = 88573.9121 EELEC = -1235466.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 44519.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703005.3381 EKtot = 193852.4627 EPtot = -896857.8008 BOND = 10046.7671 ANGLE = 26424.2832 DIHED = 38038.2755 1-4 NB = 12578.6889 1-4 EEL = 162948.1958 VDWAALS = 88103.3766 EELEC = -1234997.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 44520.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -703002.6031 EKtot = 194024.8752 EPtot = -897027.4783 BOND = 9963.6687 ANGLE = 26544.8977 DIHED = 38078.4536 1-4 NB = 12614.0846 1-4 EEL = 163023.4815 VDWAALS = 87807.6430 EELEC = -1235059.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 44521.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702997.8425 EKtot = 193351.9577 EPtot = -896349.8003 BOND = 9958.7300 ANGLE = 26459.6210 DIHED = 38044.2545 1-4 NB = 12574.1727 1-4 EEL = 163146.7480 VDWAALS = 88011.6619 EELEC = -1234544.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 44522.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703002.3971 EKtot = 193736.6965 EPtot = -896739.0936 BOND = 9975.1212 ANGLE = 26433.0823 DIHED = 38095.2009 1-4 NB = 12516.0085 1-4 EEL = 163059.0464 VDWAALS = 88700.8957 EELEC = -1235518.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 44523.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703003.8814 EKtot = 193812.7168 EPtot = -896816.5982 BOND = 9901.7588 ANGLE = 26416.8398 DIHED = 37973.9742 1-4 NB = 12626.9199 1-4 EEL = 163031.1629 VDWAALS = 87546.3833 EELEC = -1234313.6371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 44524.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703002.8616 EKtot = 193621.2982 EPtot = -896624.1598 BOND = 9997.7094 ANGLE = 26218.5752 DIHED = 37954.7066 1-4 NB = 12520.1432 1-4 EEL = 162868.5466 VDWAALS = 87560.8828 EELEC = -1233744.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 44525.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703004.9398 EKtot = 193820.5692 EPtot = -896825.5090 BOND = 9809.3657 ANGLE = 26141.0963 DIHED = 38064.9725 1-4 NB = 12607.2954 1-4 EEL = 163164.9014 VDWAALS = 87951.1686 EELEC = -1234564.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 44526.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703002.3728 EKtot = 193752.4862 EPtot = -896754.8590 BOND = 10003.3953 ANGLE = 26252.0991 DIHED = 38073.4923 1-4 NB = 12654.0979 1-4 EEL = 163076.0278 VDWAALS = 88078.4699 EELEC = -1234892.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 44527.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703001.3157 EKtot = 194095.3363 EPtot = -897096.6520 BOND = 9761.4985 ANGLE = 26421.9756 DIHED = 37994.9385 1-4 NB = 12608.5762 1-4 EEL = 163083.3251 VDWAALS = 88552.1329 EELEC = -1235519.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 44528.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -703001.6428 EKtot = 194024.4186 EPtot = -897026.0614 BOND = 9931.5202 ANGLE = 26291.9421 DIHED = 37913.1500 1-4 NB = 12583.9898 1-4 EEL = 162988.5712 VDWAALS = 87860.6919 EELEC = -1234595.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 44529.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702998.5670 EKtot = 193487.3446 EPtot = -896485.9116 BOND = 9997.7242 ANGLE = 26297.3559 DIHED = 38007.4085 1-4 NB = 12579.0134 1-4 EEL = 163027.6106 VDWAALS = 87934.2665 EELEC = -1234329.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 44530.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702997.3057 EKtot = 193603.9207 EPtot = -896601.2264 BOND = 9946.8021 ANGLE = 26154.4546 DIHED = 37968.3524 1-4 NB = 12626.7595 1-4 EEL = 163147.7640 VDWAALS = 87743.4270 EELEC = -1234188.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 44531.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703003.7617 EKtot = 193804.0783 EPtot = -896807.8400 BOND = 9955.8866 ANGLE = 26195.6700 DIHED = 37989.2948 1-4 NB = 12528.0874 1-4 EEL = 162971.7829 VDWAALS = 87555.3159 EELEC = -1234003.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 44532.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703000.6693 EKtot = 193824.6328 EPtot = -896825.3022 BOND = 9917.4384 ANGLE = 26088.9758 DIHED = 37833.3016 1-4 NB = 12587.5164 1-4 EEL = 163084.5803 VDWAALS = 87223.7096 EELEC = -1233560.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 44533.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703004.5336 EKtot = 193454.5293 EPtot = -896459.0629 BOND = 9827.4552 ANGLE = 26370.7038 DIHED = 37978.9175 1-4 NB = 12600.4492 1-4 EEL = 163205.5029 VDWAALS = 88022.7342 EELEC = -1234464.8257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 44534.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703000.6284 EKtot = 193324.9175 EPtot = -896325.5459 BOND = 9879.8249 ANGLE = 26298.0703 DIHED = 37878.5899 1-4 NB = 12652.3383 1-4 EEL = 163013.5853 VDWAALS = 87414.5067 EELEC = -1233462.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 44535.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -703002.3276 EKtot = 194115.6596 EPtot = -897117.9872 BOND = 9862.2387 ANGLE = 26296.9845 DIHED = 37966.2283 1-4 NB = 12581.7935 1-4 EEL = 163271.0298 VDWAALS = 87944.3545 EELEC = -1235040.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 44536.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703001.6456 EKtot = 193684.8651 EPtot = -896686.5107 BOND = 9933.9720 ANGLE = 26222.4252 DIHED = 38144.7759 1-4 NB = 12612.1413 1-4 EEL = 163013.8825 VDWAALS = 87655.4818 EELEC = -1234269.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 44537.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702999.2464 EKtot = 193534.7169 EPtot = -896533.9634 BOND = 9922.6947 ANGLE = 26392.1217 DIHED = 37949.1647 1-4 NB = 12565.8270 1-4 EEL = 162805.1682 VDWAALS = 88867.3830 EELEC = -1235036.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 44538.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -702998.9178 EKtot = 194308.2620 EPtot = -897307.1798 BOND = 9781.5254 ANGLE = 26204.1047 DIHED = 38080.7536 1-4 NB = 12637.1288 1-4 EEL = 163140.7131 VDWAALS = 87781.4368 EELEC = -1234932.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 44539.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703000.1032 EKtot = 193926.8095 EPtot = -896926.9127 BOND = 9788.8333 ANGLE = 26376.0489 DIHED = 37888.8240 1-4 NB = 12663.1240 1-4 EEL = 163032.6215 VDWAALS = 88255.7409 EELEC = -1234932.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 44540.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703004.1824 EKtot = 193203.1849 EPtot = -896207.3673 BOND = 9856.6712 ANGLE = 26026.6072 DIHED = 38054.7415 1-4 NB = 12739.5204 1-4 EEL = 163197.3290 VDWAALS = 87795.2849 EELEC = -1233877.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 44541.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703003.1857 EKtot = 193722.6621 EPtot = -896725.8478 BOND = 9917.0796 ANGLE = 26208.3971 DIHED = 38023.0229 1-4 NB = 12647.2187 1-4 EEL = 162985.7612 VDWAALS = 88086.7153 EELEC = -1234594.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 44542.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -703000.9788 EKtot = 193054.0555 EPtot = -896055.0343 BOND = 9925.7599 ANGLE = 26339.6271 DIHED = 37962.4652 1-4 NB = 12577.5131 1-4 EEL = 162933.2576 VDWAALS = 87799.4912 EELEC = -1233593.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 44543.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702998.7932 EKtot = 193706.0999 EPtot = -896704.8931 BOND = 9987.9985 ANGLE = 25997.5133 DIHED = 37879.4996 1-4 NB = 12593.7808 1-4 EEL = 163161.0805 VDWAALS = 88505.5829 EELEC = -1234830.3487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 44544.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702999.4518 EKtot = 193709.1798 EPtot = -896708.6316 BOND = 9933.9721 ANGLE = 26278.1036 DIHED = 37853.6026 1-4 NB = 12598.7871 1-4 EEL = 163117.2115 VDWAALS = 87341.4810 EELEC = -1233831.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 44545.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703001.8999 EKtot = 193803.2046 EPtot = -896805.1045 BOND = 10004.1913 ANGLE = 26249.6146 DIHED = 37970.4656 1-4 NB = 12618.2884 1-4 EEL = 163425.7933 VDWAALS = 88109.8668 EELEC = -1235183.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 44546.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703002.9134 EKtot = 193728.6246 EPtot = -896731.5380 BOND = 9904.3541 ANGLE = 26272.9614 DIHED = 37879.8697 1-4 NB = 12543.4410 1-4 EEL = 163175.3701 VDWAALS = 87451.8311 EELEC = -1233959.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 44547.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702997.0265 EKtot = 193602.7301 EPtot = -896599.7566 BOND = 10039.7207 ANGLE = 26290.4014 DIHED = 38021.3875 1-4 NB = 12553.9140 1-4 EEL = 163149.7487 VDWAALS = 88093.8895 EELEC = -1234748.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 44548.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703000.6470 EKtot = 193917.0907 EPtot = -896917.7377 BOND = 9947.7061 ANGLE = 26197.6095 DIHED = 37963.2782 1-4 NB = 12566.7031 1-4 EEL = 163236.9846 VDWAALS = 88201.3077 EELEC = -1235031.3269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 44549.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703003.4369 EKtot = 193781.7587 EPtot = -896785.1956 BOND = 9880.5393 ANGLE = 26076.5151 DIHED = 38053.9434 1-4 NB = 12597.0789 1-4 EEL = 163205.3245 VDWAALS = 88009.4672 EELEC = -1234608.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 44550.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702999.1561 EKtot = 193853.6255 EPtot = -896852.7816 BOND = 9844.7446 ANGLE = 26372.7180 DIHED = 38070.2302 1-4 NB = 12595.2224 1-4 EEL = 163018.6563 VDWAALS = 88189.6303 EELEC = -1234943.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 44551.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -702995.9348 EKtot = 193128.4976 EPtot = -896124.4324 BOND = 9895.2427 ANGLE = 26297.1155 DIHED = 38003.8507 1-4 NB = 12611.8485 1-4 EEL = 162942.8552 VDWAALS = 87840.0724 EELEC = -1233715.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 44552.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702997.5469 EKtot = 193958.4642 EPtot = -896956.0111 BOND = 9976.4628 ANGLE = 26079.4405 DIHED = 38062.2946 1-4 NB = 12688.5850 1-4 EEL = 162981.2035 VDWAALS = 88783.9129 EELEC = -1235527.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 44553.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703003.0511 EKtot = 193715.3395 EPtot = -896718.3906 BOND = 9868.9607 ANGLE = 26336.7822 DIHED = 38063.3316 1-4 NB = 12564.1138 1-4 EEL = 163094.1246 VDWAALS = 88610.1034 EELEC = -1235255.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 44554.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703002.8986 EKtot = 193757.4240 EPtot = -896760.3227 BOND = 10000.3858 ANGLE = 26182.6509 DIHED = 37907.9022 1-4 NB = 12559.8127 1-4 EEL = 163212.6089 VDWAALS = 88149.4779 EELEC = -1234773.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 44555.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703007.0229 EKtot = 193418.2903 EPtot = -896425.3132 BOND = 9860.9211 ANGLE = 26323.0063 DIHED = 38070.5953 1-4 NB = 12616.4604 1-4 EEL = 163245.6700 VDWAALS = 88140.7703 EELEC = -1234682.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 44556.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703003.7763 EKtot = 193906.8723 EPtot = -896910.6486 BOND = 9936.5289 ANGLE = 26360.1159 DIHED = 37975.5070 1-4 NB = 12664.1326 1-4 EEL = 163199.7703 VDWAALS = 88067.8413 EELEC = -1235114.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 44557.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703004.9554 EKtot = 193839.8172 EPtot = -896844.7726 BOND = 9953.2795 ANGLE = 26390.3673 DIHED = 38118.5882 1-4 NB = 12553.1517 1-4 EEL = 163087.5133 VDWAALS = 88326.3893 EELEC = -1235274.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 44558.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702998.7338 EKtot = 193590.8590 EPtot = -896589.5928 BOND = 9989.7063 ANGLE = 26403.5060 DIHED = 38011.0581 1-4 NB = 12668.3000 1-4 EEL = 163045.1364 VDWAALS = 87821.7755 EELEC = -1234529.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 44559.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703002.0967 EKtot = 193872.7590 EPtot = -896874.8557 BOND = 10144.2331 ANGLE = 26127.2088 DIHED = 37983.0114 1-4 NB = 12673.8802 1-4 EEL = 163219.7657 VDWAALS = 87589.8065 EELEC = -1234612.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 44560.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703001.5595 EKtot = 193641.7918 EPtot = -896643.3514 BOND = 9976.4535 ANGLE = 26338.9845 DIHED = 37967.6191 1-4 NB = 12597.3007 1-4 EEL = 163084.9109 VDWAALS = 88042.6565 EELEC = -1234651.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 44561.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -703000.3446 EKtot = 194125.2228 EPtot = -897125.5674 BOND = 9904.1939 ANGLE = 26572.6450 DIHED = 37900.2922 1-4 NB = 12650.5915 1-4 EEL = 162925.2250 VDWAALS = 88741.0934 EELEC = -1235819.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 44562.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702998.0910 EKtot = 193543.4402 EPtot = -896541.5312 BOND = 9994.0183 ANGLE = 26487.4655 DIHED = 37963.5506 1-4 NB = 12583.9340 1-4 EEL = 163140.4463 VDWAALS = 88481.6272 EELEC = -1235192.5732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 44563.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702999.9757 EKtot = 193497.6058 EPtot = -896497.5815 BOND = 9901.0497 ANGLE = 26297.1428 DIHED = 38036.6035 1-4 NB = 12649.3711 1-4 EEL = 163270.8379 VDWAALS = 88137.6233 EELEC = -1234790.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 44564.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703002.3705 EKtot = 193806.1287 EPtot = -896808.4992 BOND = 9872.3114 ANGLE = 26378.7336 DIHED = 38041.9820 1-4 NB = 12575.2174 1-4 EEL = 162873.3624 VDWAALS = 88011.3261 EELEC = -1234561.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 44565.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703000.1060 EKtot = 193779.1194 EPtot = -896779.2253 BOND = 9927.5603 ANGLE = 26342.8287 DIHED = 37964.4969 1-4 NB = 12638.4756 1-4 EEL = 163044.7320 VDWAALS = 87593.2589 EELEC = -1234290.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 44566.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703001.1292 EKtot = 193746.3617 EPtot = -896747.4910 BOND = 9922.6195 ANGLE = 26424.9160 DIHED = 37990.9106 1-4 NB = 12530.2981 1-4 EEL = 162973.6458 VDWAALS = 87933.8272 EELEC = -1234523.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 44567.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703000.6327 EKtot = 193907.8158 EPtot = -896908.4486 BOND = 9872.6464 ANGLE = 26183.5826 DIHED = 37936.3241 1-4 NB = 12638.0226 1-4 EEL = 163241.4848 VDWAALS = 87833.5451 EELEC = -1234614.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 44568.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703003.5917 EKtot = 193798.0873 EPtot = -896801.6789 BOND = 9910.7179 ANGLE = 26382.6034 DIHED = 38019.2325 1-4 NB = 12589.9156 1-4 EEL = 163110.4560 VDWAALS = 88121.1873 EELEC = -1234935.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 44569.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703000.6305 EKtot = 193728.6869 EPtot = -896729.3174 BOND = 9856.5022 ANGLE = 26143.5513 DIHED = 37925.0016 1-4 NB = 12608.6249 1-4 EEL = 163414.9278 VDWAALS = 88153.7906 EELEC = -1234831.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 44570.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702998.7078 EKtot = 193873.5803 EPtot = -896872.2881 BOND = 9782.2751 ANGLE = 26350.2093 DIHED = 37797.4230 1-4 NB = 12582.6549 1-4 EEL = 163126.1792 VDWAALS = 88312.2653 EELEC = -1234823.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 44571.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703000.5808 EKtot = 194178.6973 EPtot = -897179.2781 BOND = 9905.2004 ANGLE = 26283.2761 DIHED = 37824.0330 1-4 NB = 12604.1958 1-4 EEL = 163140.7046 VDWAALS = 87962.5807 EELEC = -1234899.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 44572.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703003.4250 EKtot = 193611.9713 EPtot = -896615.3962 BOND = 9779.9101 ANGLE = 26341.7309 DIHED = 38103.8065 1-4 NB = 12617.5266 1-4 EEL = 163087.2680 VDWAALS = 87559.5001 EELEC = -1234105.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 44573.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -703001.6663 EKtot = 194226.9897 EPtot = -897228.6560 BOND = 9874.9602 ANGLE = 26382.3305 DIHED = 37830.2330 1-4 NB = 12686.0327 1-4 EEL = 163294.6841 VDWAALS = 88185.6161 EELEC = -1235482.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 44574.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703000.8558 EKtot = 193698.6362 EPtot = -896699.4920 BOND = 9950.8363 ANGLE = 26371.7594 DIHED = 37944.7839 1-4 NB = 12606.7186 1-4 EEL = 162947.9231 VDWAALS = 87750.8197 EELEC = -1234272.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 44575.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -703004.1132 EKtot = 194244.7016 EPtot = -897248.8148 BOND = 9838.5443 ANGLE = 26375.4957 DIHED = 37876.4480 1-4 NB = 12656.5972 1-4 EEL = 163442.3483 VDWAALS = 88396.0921 EELEC = -1235834.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 44576.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703001.5035 EKtot = 193966.0298 EPtot = -896967.5332 BOND = 9969.3624 ANGLE = 26529.3805 DIHED = 38121.5187 1-4 NB = 12596.7240 1-4 EEL = 163141.3285 VDWAALS = 88003.5129 EELEC = -1235329.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 44577.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703002.8822 EKtot = 193821.9186 EPtot = -896824.8008 BOND = 9885.2073 ANGLE = 26126.5405 DIHED = 37997.8652 1-4 NB = 12628.4561 1-4 EEL = 163181.7361 VDWAALS = 88086.1209 EELEC = -1234730.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 44578.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703004.2170 EKtot = 193478.3143 EPtot = -896482.5314 BOND = 9958.6163 ANGLE = 26227.4618 DIHED = 37942.4276 1-4 NB = 12588.0420 1-4 EEL = 163009.9307 VDWAALS = 88009.4065 EELEC = -1234218.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 44579.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702999.9903 EKtot = 193673.5799 EPtot = -896673.5702 BOND = 10060.1514 ANGLE = 26357.6818 DIHED = 37902.4074 1-4 NB = 12560.9884 1-4 EEL = 163104.2977 VDWAALS = 88375.6266 EELEC = -1235034.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 44580.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703003.6478 EKtot = 193991.6972 EPtot = -896995.3450 BOND = 10050.1799 ANGLE = 26085.9989 DIHED = 37944.5581 1-4 NB = 12596.1166 1-4 EEL = 163291.6333 VDWAALS = 87937.5732 EELEC = -1234901.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 44581.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703007.3206 EKtot = 193819.2462 EPtot = -896826.5668 BOND = 9928.5634 ANGLE = 26301.3387 DIHED = 38066.1718 1-4 NB = 12667.3551 1-4 EEL = 163119.9276 VDWAALS = 88406.5004 EELEC = -1235316.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 44582.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -703001.2884 EKtot = 194251.8206 EPtot = -897253.1090 BOND = 9926.1072 ANGLE = 26259.6122 DIHED = 37997.8528 1-4 NB = 12660.5088 1-4 EEL = 163217.5619 VDWAALS = 87908.9282 EELEC = -1235223.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 44583.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702999.4633 EKtot = 193891.6313 EPtot = -896891.0946 BOND = 9948.6689 ANGLE = 26346.2899 DIHED = 37955.1472 1-4 NB = 12608.6480 1-4 EEL = 162958.7849 VDWAALS = 88271.0224 EELEC = -1234979.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 44584.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702998.3524 EKtot = 193522.6335 EPtot = -896520.9859 BOND = 10061.1599 ANGLE = 26316.1453 DIHED = 38023.5508 1-4 NB = 12583.3349 1-4 EEL = 163159.3608 VDWAALS = 88079.3271 EELEC = -1234743.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 44585.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703000.4597 EKtot = 193773.3147 EPtot = -896773.7744 BOND = 10006.7651 ANGLE = 26432.5618 DIHED = 38001.3429 1-4 NB = 12556.8063 1-4 EEL = 163110.3677 VDWAALS = 88147.8761 EELEC = -1235029.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 44586.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703001.5889 EKtot = 193593.8782 EPtot = -896595.4670 BOND = 9959.4770 ANGLE = 26280.6798 DIHED = 38073.9670 1-4 NB = 12746.0184 1-4 EEL = 163238.5213 VDWAALS = 88305.9730 EELEC = -1235200.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 44587.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703003.0859 EKtot = 194105.0693 EPtot = -897108.1552 BOND = 9913.3801 ANGLE = 26298.3807 DIHED = 38120.8750 1-4 NB = 12659.7201 1-4 EEL = 163208.4720 VDWAALS = 87730.6624 EELEC = -1235039.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 44588.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703002.9617 EKtot = 194063.2723 EPtot = -897066.2339 BOND = 9996.8678 ANGLE = 26367.3975 DIHED = 37987.5547 1-4 NB = 12529.0273 1-4 EEL = 162997.7000 VDWAALS = 87937.5507 EELEC = -1234882.3319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 44589.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703002.0476 EKtot = 193671.0454 EPtot = -896673.0930 BOND = 9948.2272 ANGLE = 26148.2541 DIHED = 38035.7421 1-4 NB = 12688.4013 1-4 EEL = 163183.8837 VDWAALS = 88367.1335 EELEC = -1235044.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 44590.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -703004.4250 EKtot = 194253.1145 EPtot = -897257.5395 BOND = 9935.3592 ANGLE = 26196.5938 DIHED = 37982.3663 1-4 NB = 12580.4469 1-4 EEL = 163026.9518 VDWAALS = 88259.9177 EELEC = -1235239.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 44591.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702999.3519 EKtot = 193768.9124 EPtot = -896768.2643 BOND = 9893.6606 ANGLE = 26204.8528 DIHED = 38075.6053 1-4 NB = 12653.8066 1-4 EEL = 163144.7213 VDWAALS = 88084.2731 EELEC = -1234825.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 44592.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702997.9658 EKtot = 193605.1077 EPtot = -896603.0736 BOND = 10026.6184 ANGLE = 26265.7541 DIHED = 37991.2021 1-4 NB = 12628.8587 1-4 EEL = 162987.3660 VDWAALS = 87877.6796 EELEC = -1234380.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 44593.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702996.0278 EKtot = 193422.9229 EPtot = -896418.9507 BOND = 9910.9111 ANGLE = 26319.3934 DIHED = 38084.6851 1-4 NB = 12626.6500 1-4 EEL = 163255.5907 VDWAALS = 87782.6285 EELEC = -1234398.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 44594.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702999.7323 EKtot = 193922.8386 EPtot = -896922.5708 BOND = 9892.5895 ANGLE = 26264.2710 DIHED = 37940.8553 1-4 NB = 12678.8050 1-4 EEL = 163098.9884 VDWAALS = 88332.1095 EELEC = -1235130.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 44595.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703003.8749 EKtot = 193898.8777 EPtot = -896902.7527 BOND = 9974.5037 ANGLE = 26240.7851 DIHED = 38065.1384 1-4 NB = 12641.6422 1-4 EEL = 163220.4816 VDWAALS = 88406.9166 EELEC = -1235452.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 44596.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703003.4181 EKtot = 193793.1884 EPtot = -896796.6065 BOND = 9946.7019 ANGLE = 26241.3347 DIHED = 37992.5503 1-4 NB = 12646.2073 1-4 EEL = 163032.3804 VDWAALS = 87735.0220 EELEC = -1234390.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 44597.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703004.4107 EKtot = 193733.8739 EPtot = -896738.2846 BOND = 9847.5709 ANGLE = 26319.7937 DIHED = 37952.8020 1-4 NB = 12581.3058 1-4 EEL = 163111.7638 VDWAALS = 87154.4755 EELEC = -1233705.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 44598.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703002.5296 EKtot = 193399.2411 EPtot = -896401.7706 BOND = 9861.3848 ANGLE = 26269.3806 DIHED = 38001.1307 1-4 NB = 12642.9020 1-4 EEL = 163122.1435 VDWAALS = 87620.0757 EELEC = -1233918.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 44599.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703002.3213 EKtot = 194030.0999 EPtot = -897032.4211 BOND = 9869.6018 ANGLE = 26231.5990 DIHED = 38005.7181 1-4 NB = 12715.4243 1-4 EEL = 163027.2175 VDWAALS = 88222.5209 EELEC = -1235104.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 44600.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703000.5998 EKtot = 193819.7728 EPtot = -896820.3725 BOND = 10010.6624 ANGLE = 26215.4525 DIHED = 38021.8690 1-4 NB = 12551.4999 1-4 EEL = 162838.1979 VDWAALS = 88663.1545 EELEC = -1235121.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 44601.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703001.5257 EKtot = 194032.7593 EPtot = -897034.2850 BOND = 9926.9076 ANGLE = 26194.4171 DIHED = 37963.2053 1-4 NB = 12637.7812 1-4 EEL = 163055.3886 VDWAALS = 88431.3968 EELEC = -1235243.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 44602.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703001.6566 EKtot = 193543.3798 EPtot = -896545.0364 BOND = 9886.9196 ANGLE = 26192.2990 DIHED = 37989.7413 1-4 NB = 12604.6906 1-4 EEL = 162994.4502 VDWAALS = 87801.9665 EELEC = -1234015.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 44603.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -702996.9093 EKtot = 193253.0294 EPtot = -896249.9387 BOND = 10027.6683 ANGLE = 26230.4382 DIHED = 37897.7674 1-4 NB = 12574.0183 1-4 EEL = 163253.4800 VDWAALS = 87448.3536 EELEC = -1233681.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 44604.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702997.6740 EKtot = 193756.3762 EPtot = -896754.0503 BOND = 9871.3577 ANGLE = 26325.0629 DIHED = 38011.7143 1-4 NB = 12588.1537 1-4 EEL = 163117.6806 VDWAALS = 87238.8963 EELEC = -1233906.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 44605.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702998.4513 EKtot = 193456.8082 EPtot = -896455.2594 BOND = 9872.7631 ANGLE = 26348.6224 DIHED = 37862.0817 1-4 NB = 12641.0503 1-4 EEL = 163128.8948 VDWAALS = 87869.8988 EELEC = -1234178.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 44606.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702999.2504 EKtot = 193382.3505 EPtot = -896381.6009 BOND = 10042.7905 ANGLE = 26237.5925 DIHED = 37941.9857 1-4 NB = 12596.7532 1-4 EEL = 162970.6890 VDWAALS = 88275.0408 EELEC = -1234446.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 44607.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703001.5623 EKtot = 193202.9328 EPtot = -896204.4951 BOND = 9858.5237 ANGLE = 26177.9300 DIHED = 38066.4705 1-4 NB = 12596.8098 1-4 EEL = 162850.0029 VDWAALS = 87750.0245 EELEC = -1233504.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 44608.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703002.0578 EKtot = 193621.3129 EPtot = -896623.3707 BOND = 9895.1235 ANGLE = 26132.7050 DIHED = 37902.3917 1-4 NB = 12608.8356 1-4 EEL = 162999.5303 VDWAALS = 88389.1407 EELEC = -1234551.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 44609.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703001.9453 EKtot = 193923.1686 EPtot = -896925.1138 BOND = 9889.1782 ANGLE = 26320.7524 DIHED = 37996.6131 1-4 NB = 12560.1659 1-4 EEL = 163163.8733 VDWAALS = 88930.7685 EELEC = -1235786.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 44610.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703003.2658 EKtot = 193607.6105 EPtot = -896610.8763 BOND = 10047.2059 ANGLE = 26311.3084 DIHED = 37976.2249 1-4 NB = 12529.5184 1-4 EEL = 162825.0636 VDWAALS = 87482.7141 EELEC = -1233782.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 44611.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703002.4073 EKtot = 193767.3557 EPtot = -896769.7631 BOND = 9743.0048 ANGLE = 26112.6221 DIHED = 37923.6648 1-4 NB = 12627.2628 1-4 EEL = 163044.7082 VDWAALS = 87712.0478 EELEC = -1233933.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 44612.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703002.2108 EKtot = 193689.7630 EPtot = -896691.9739 BOND = 9840.5361 ANGLE = 26193.5770 DIHED = 37876.5227 1-4 NB = 12678.8747 1-4 EEL = 163222.4629 VDWAALS = 88199.0958 EELEC = -1234703.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 44613.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703002.7049 EKtot = 194017.5840 EPtot = -897020.2889 BOND = 9927.1405 ANGLE = 26143.9037 DIHED = 38000.3175 1-4 NB = 12536.3465 1-4 EEL = 163079.7081 VDWAALS = 88257.1815 EELEC = -1234964.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 44614.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703004.7677 EKtot = 194110.5533 EPtot = -897115.3210 BOND = 9723.6159 ANGLE = 26022.1056 DIHED = 37878.3431 1-4 NB = 12650.1143 1-4 EEL = 163148.7184 VDWAALS = 88387.9218 EELEC = -1234926.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 44615.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -703004.2132 EKtot = 194473.2395 EPtot = -897477.4528 BOND = 9810.4025 ANGLE = 26098.3988 DIHED = 37836.8508 1-4 NB = 12616.8989 1-4 EEL = 163130.0237 VDWAALS = 88303.9793 EELEC = -1235274.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 44616.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702998.4528 EKtot = 193603.2657 EPtot = -896601.7184 BOND = 9939.8273 ANGLE = 26241.6244 DIHED = 37876.2217 1-4 NB = 12557.5676 1-4 EEL = 162943.8137 VDWAALS = 87848.6012 EELEC = -1234009.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 44617.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703002.3636 EKtot = 193744.5242 EPtot = -896746.8878 BOND = 9958.1345 ANGLE = 26196.0821 DIHED = 37864.9194 1-4 NB = 12623.4101 1-4 EEL = 162977.5785 VDWAALS = 88093.3955 EELEC = -1234460.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 44618.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703003.2750 EKtot = 193594.2873 EPtot = -896597.5623 BOND = 9887.6361 ANGLE = 26152.6093 DIHED = 38049.1294 1-4 NB = 12597.5407 1-4 EEL = 163095.9413 VDWAALS = 88551.7150 EELEC = -1234932.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 44619.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703000.9640 EKtot = 193809.8898 EPtot = -896810.8538 BOND = 10005.2279 ANGLE = 26156.5617 DIHED = 37863.0305 1-4 NB = 12585.9627 1-4 EEL = 163274.4176 VDWAALS = 88880.3676 EELEC = -1235576.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 44620.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703001.4404 EKtot = 194103.4254 EPtot = -897104.8658 BOND = 10040.2259 ANGLE = 26091.6628 DIHED = 37898.4524 1-4 NB = 12598.3971 1-4 EEL = 162984.6142 VDWAALS = 87451.6213 EELEC = -1234169.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 44621.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702999.3020 EKtot = 193652.6495 EPtot = -896651.9514 BOND = 9969.6781 ANGLE = 26246.8885 DIHED = 37949.3426 1-4 NB = 12622.9513 1-4 EEL = 163032.7872 VDWAALS = 89197.4544 EELEC = -1235671.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 44622.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703002.4023 EKtot = 193822.9456 EPtot = -896825.3479 BOND = 9977.0775 ANGLE = 26156.2285 DIHED = 37895.1567 1-4 NB = 12607.1665 1-4 EEL = 163021.3681 VDWAALS = 87691.5396 EELEC = -1234173.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 44623.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703003.2426 EKtot = 193490.8348 EPtot = -896494.0774 BOND = 9756.2742 ANGLE = 26315.1900 DIHED = 38007.7168 1-4 NB = 12585.7268 1-4 EEL = 163044.5270 VDWAALS = 87919.6466 EELEC = -1234123.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 44624.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703003.6943 EKtot = 193948.7565 EPtot = -896952.4508 BOND = 10022.4748 ANGLE = 26085.9068 DIHED = 37904.3394 1-4 NB = 12596.0146 1-4 EEL = 163152.6920 VDWAALS = 88526.2555 EELEC = -1235240.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 44625.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -703001.1942 EKtot = 193185.3389 EPtot = -896186.5331 BOND = 9931.8589 ANGLE = 26329.4121 DIHED = 37927.2522 1-4 NB = 12592.8118 1-4 EEL = 163084.5928 VDWAALS = 87784.5758 EELEC = -1233837.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 44626.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703001.8012 EKtot = 193842.6108 EPtot = -896844.4120 BOND = 9944.1367 ANGLE = 26111.2303 DIHED = 37859.8213 1-4 NB = 12616.5708 1-4 EEL = 163104.5890 VDWAALS = 87985.9246 EELEC = -1234466.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 44627.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703003.8546 EKtot = 194104.9099 EPtot = -897108.7646 BOND = 9964.6465 ANGLE = 26125.6631 DIHED = 37967.4028 1-4 NB = 12519.5811 1-4 EEL = 162957.6778 VDWAALS = 88688.1027 EELEC = -1235331.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 44628.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703001.0289 EKtot = 193703.7981 EPtot = -896704.8270 BOND = 9825.5215 ANGLE = 26467.6531 DIHED = 37911.2640 1-4 NB = 12579.0071 1-4 EEL = 163206.9385 VDWAALS = 87925.5808 EELEC = -1234620.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 44629.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703000.9262 EKtot = 193379.9625 EPtot = -896380.8887 BOND = 10017.0594 ANGLE = 26317.8681 DIHED = 37866.6059 1-4 NB = 12608.5665 1-4 EEL = 163109.9450 VDWAALS = 89113.7109 EELEC = -1235414.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 44630.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702998.0394 EKtot = 193302.9899 EPtot = -896301.0294 BOND = 9971.8349 ANGLE = 26270.2527 DIHED = 37881.2521 1-4 NB = 12648.7361 1-4 EEL = 163188.2803 VDWAALS = 88021.8646 EELEC = -1234283.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 44631.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703004.6913 EKtot = 194030.1277 EPtot = -897034.8190 BOND = 9917.2403 ANGLE = 26195.2558 DIHED = 37878.1606 1-4 NB = 12618.9923 1-4 EEL = 163040.4257 VDWAALS = 88195.1381 EELEC = -1234880.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 44632.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703002.9704 EKtot = 193970.9738 EPtot = -896973.9442 BOND = 10002.5752 ANGLE = 26124.5271 DIHED = 38005.1188 1-4 NB = 12554.5607 1-4 EEL = 163082.7686 VDWAALS = 88113.5594 EELEC = -1234857.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 44633.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703001.1220 EKtot = 193749.0892 EPtot = -896750.2112 BOND = 10001.5320 ANGLE = 26226.8686 DIHED = 37900.2008 1-4 NB = 12637.2492 1-4 EEL = 163051.3689 VDWAALS = 87728.3916 EELEC = -1234295.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 44634.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703001.5500 EKtot = 193536.4552 EPtot = -896538.0052 BOND = 9903.9752 ANGLE = 26210.0861 DIHED = 37909.4029 1-4 NB = 12607.7371 1-4 EEL = 163150.3069 VDWAALS = 87374.9163 EELEC = -1233694.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 44635.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703000.8450 EKtot = 193386.1851 EPtot = -896387.0300 BOND = 9824.4760 ANGLE = 26301.4993 DIHED = 37994.2753 1-4 NB = 12635.1752 1-4 EEL = 163216.1343 VDWAALS = 87449.1571 EELEC = -1233807.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 44636.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703000.1873 EKtot = 193680.6963 EPtot = -896680.8836 BOND = 9939.9266 ANGLE = 26318.9548 DIHED = 37948.2167 1-4 NB = 12601.7120 1-4 EEL = 162992.6119 VDWAALS = 87809.2568 EELEC = -1234291.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 44637.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703005.6916 EKtot = 193786.0212 EPtot = -896791.7128 BOND = 9868.0757 ANGLE = 26206.7363 DIHED = 37946.9232 1-4 NB = 12573.5869 1-4 EEL = 162998.8020 VDWAALS = 88227.8506 EELEC = -1234613.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 44638.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703005.7935 EKtot = 193519.1407 EPtot = -896524.9342 BOND = 9896.9956 ANGLE = 26301.7325 DIHED = 38023.7401 1-4 NB = 12575.5595 1-4 EEL = 163310.0643 VDWAALS = 87218.0855 EELEC = -1233851.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 44639.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703003.7835 EKtot = 194085.8593 EPtot = -897089.6428 BOND = 10033.0369 ANGLE = 26151.3133 DIHED = 37908.8615 1-4 NB = 12514.7556 1-4 EEL = 163365.6320 VDWAALS = 88497.1423 EELEC = -1235560.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 44640.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702998.3473 EKtot = 193517.3674 EPtot = -896515.7148 BOND = 9997.7020 ANGLE = 26251.8779 DIHED = 37935.9103 1-4 NB = 12552.0645 1-4 EEL = 163205.9984 VDWAALS = 87888.6916 EELEC = -1234347.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 44641.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703007.7866 EKtot = 193935.5400 EPtot = -896943.3266 BOND = 9916.2212 ANGLE = 26027.6985 DIHED = 38047.5409 1-4 NB = 12664.6761 1-4 EEL = 163167.4361 VDWAALS = 87473.9642 EELEC = -1234240.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 44642.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703001.5021 EKtot = 193446.3768 EPtot = -896447.8789 BOND = 10057.1211 ANGLE = 26241.1901 DIHED = 37954.6116 1-4 NB = 12545.7727 1-4 EEL = 163012.9443 VDWAALS = 88239.3860 EELEC = -1234498.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 44643.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703002.9788 EKtot = 193403.4720 EPtot = -896406.4508 BOND = 10020.7614 ANGLE = 26115.6428 DIHED = 38041.7366 1-4 NB = 12586.8071 1-4 EEL = 162990.7782 VDWAALS = 88622.8701 EELEC = -1234785.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 44644.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703004.0341 EKtot = 193536.5994 EPtot = -896540.6335 BOND = 9920.5598 ANGLE = 26254.9813 DIHED = 37961.1485 1-4 NB = 12590.4827 1-4 EEL = 163195.0275 VDWAALS = 87660.4088 EELEC = -1234123.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 44645.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703004.4561 EKtot = 193763.1843 EPtot = -896767.6403 BOND = 9928.0807 ANGLE = 26174.4798 DIHED = 38035.8769 1-4 NB = 12616.8258 1-4 EEL = 163091.2352 VDWAALS = 87799.1018 EELEC = -1234413.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 44646.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703003.7898 EKtot = 193732.9999 EPtot = -896736.7897 BOND = 9760.3201 ANGLE = 26085.7615 DIHED = 37905.2411 1-4 NB = 12680.5657 1-4 EEL = 163268.5144 VDWAALS = 87800.1711 EELEC = -1234237.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 44647.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -703005.3541 EKtot = 194113.4631 EPtot = -897118.8172 BOND = 9866.4403 ANGLE = 26001.5127 DIHED = 37992.3596 1-4 NB = 12621.1561 1-4 EEL = 162947.4352 VDWAALS = 87510.5970 EELEC = -1234058.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 44648.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703004.3472 EKtot = 193530.4656 EPtot = -896534.8128 BOND = 9795.7602 ANGLE = 26241.0852 DIHED = 38003.1771 1-4 NB = 12564.3881 1-4 EEL = 163050.9042 VDWAALS = 87234.1162 EELEC = -1233424.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 44649.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702998.3535 EKtot = 193776.5780 EPtot = -896774.9315 BOND = 9737.5969 ANGLE = 26229.9598 DIHED = 38024.4648 1-4 NB = 12646.1720 1-4 EEL = 163355.4020 VDWAALS = 87857.2757 EELEC = -1234625.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 44650.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703000.6999 EKtot = 194018.8088 EPtot = -897019.5087 BOND = 9877.9850 ANGLE = 26182.4778 DIHED = 37755.4703 1-4 NB = 12576.5390 1-4 EEL = 163023.5797 VDWAALS = 87920.7549 EELEC = -1234356.3156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 44651.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703003.0610 EKtot = 193672.5237 EPtot = -896675.5847 BOND = 9940.1989 ANGLE = 26121.6595 DIHED = 37865.9501 1-4 NB = 12638.5583 1-4 EEL = 163091.1813 VDWAALS = 88735.1098 EELEC = -1235068.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 44652.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703001.6699 EKtot = 193387.9316 EPtot = -896389.6015 BOND = 9933.7865 ANGLE = 26193.8408 DIHED = 37851.4801 1-4 NB = 12611.6457 1-4 EEL = 163060.2191 VDWAALS = 86818.4411 EELEC = -1232859.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 44653.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703001.3768 EKtot = 193750.6790 EPtot = -896752.0558 BOND = 9844.0181 ANGLE = 26227.2106 DIHED = 37974.9564 1-4 NB = 12645.9640 1-4 EEL = 162987.1810 VDWAALS = 87951.3161 EELEC = -1234382.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 44654.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703004.0559 EKtot = 193507.3024 EPtot = -896511.3584 BOND = 9803.2955 ANGLE = 26370.7577 DIHED = 38033.1114 1-4 NB = 12572.4903 1-4 EEL = 162898.9105 VDWAALS = 87665.1830 EELEC = -1233855.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 44655.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -703000.2819 EKtot = 193128.3789 EPtot = -896128.6608 BOND = 9949.7224 ANGLE = 26210.2379 DIHED = 37906.0192 1-4 NB = 12669.4010 1-4 EEL = 163143.2888 VDWAALS = 88240.2331 EELEC = -1234247.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 44656.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703001.3211 EKtot = 193831.8561 EPtot = -896833.1772 BOND = 9805.0989 ANGLE = 26259.1285 DIHED = 37926.4810 1-4 NB = 12550.8366 1-4 EEL = 163124.4619 VDWAALS = 87583.6146 EELEC = -1234082.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 44657.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703001.4642 EKtot = 193519.8807 EPtot = -896521.3448 BOND = 9877.4081 ANGLE = 26259.7801 DIHED = 37950.0208 1-4 NB = 12616.7948 1-4 EEL = 163184.8920 VDWAALS = 86895.1517 EELEC = -1233305.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 44658.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703003.5685 EKtot = 193812.5935 EPtot = -896816.1619 BOND = 9848.7414 ANGLE = 26256.4008 DIHED = 37976.5717 1-4 NB = 12652.1844 1-4 EEL = 162944.1502 VDWAALS = 87726.5171 EELEC = -1234220.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 44659.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703002.6740 EKtot = 193940.6891 EPtot = -896943.3631 BOND = 9967.8050 ANGLE = 26092.5375 DIHED = 37991.9038 1-4 NB = 12607.1355 1-4 EEL = 163279.8324 VDWAALS = 87680.0438 EELEC = -1234562.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 44660.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703003.9301 EKtot = 193557.3644 EPtot = -896561.2946 BOND = 10057.5342 ANGLE = 26141.4624 DIHED = 37954.4591 1-4 NB = 12593.5995 1-4 EEL = 162997.6125 VDWAALS = 87861.4095 EELEC = -1234167.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 44661.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -703000.7961 EKtot = 193065.7891 EPtot = -896066.5853 BOND = 9977.0078 ANGLE = 26210.6721 DIHED = 38032.7740 1-4 NB = 12594.9345 1-4 EEL = 163105.5394 VDWAALS = 87644.2426 EELEC = -1233631.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 44662.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -703004.8788 EKtot = 194265.4259 EPtot = -897270.3047 BOND = 9864.7653 ANGLE = 26356.1365 DIHED = 37894.8311 1-4 NB = 12554.4304 1-4 EEL = 162992.4019 VDWAALS = 87826.2645 EELEC = -1234759.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 44663.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703002.7538 EKtot = 193955.9879 EPtot = -896958.7416 BOND = 9977.6029 ANGLE = 26040.4944 DIHED = 37883.5635 1-4 NB = 12605.7783 1-4 EEL = 162817.0753 VDWAALS = 88221.1290 EELEC = -1234504.3850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 44664.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702999.1893 EKtot = 193526.2444 EPtot = -896525.4336 BOND = 9833.4807 ANGLE = 26443.0163 DIHED = 37793.1257 1-4 NB = 12626.6944 1-4 EEL = 163112.9221 VDWAALS = 88585.6458 EELEC = -1234920.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 44665.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703000.0797 EKtot = 193590.1308 EPtot = -896590.2105 BOND = 9820.9265 ANGLE = 26395.2826 DIHED = 37979.3386 1-4 NB = 12689.8163 1-4 EEL = 163043.0551 VDWAALS = 88186.6990 EELEC = -1234705.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 44666.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703001.1083 EKtot = 193412.1701 EPtot = -896413.2784 BOND = 9885.7699 ANGLE = 26384.2432 DIHED = 38005.0466 1-4 NB = 12557.8201 1-4 EEL = 162962.5352 VDWAALS = 87200.0187 EELEC = -1233408.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 44667.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703006.5653 EKtot = 193647.8338 EPtot = -896654.3991 BOND = 10000.2341 ANGLE = 26147.1998 DIHED = 37828.5472 1-4 NB = 12620.0253 1-4 EEL = 163110.5727 VDWAALS = 88192.7920 EELEC = -1234553.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 44668.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -703002.4816 EKtot = 193177.9018 EPtot = -896180.3835 BOND = 9885.4124 ANGLE = 26604.0493 DIHED = 37936.2039 1-4 NB = 12649.5269 1-4 EEL = 162909.9246 VDWAALS = 87921.3035 EELEC = -1234086.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 44669.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703006.4057 EKtot = 193837.2279 EPtot = -896843.6336 BOND = 9967.6466 ANGLE = 26308.7878 DIHED = 37910.7147 1-4 NB = 12567.9882 1-4 EEL = 162996.8593 VDWAALS = 88780.8335 EELEC = -1235376.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 44670.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703004.0643 EKtot = 193846.5416 EPtot = -896850.6059 BOND = 9938.2609 ANGLE = 26199.2493 DIHED = 38041.5787 1-4 NB = 12581.7730 1-4 EEL = 163157.5042 VDWAALS = 88206.9114 EELEC = -1234975.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 44671.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702996.9656 EKtot = 193756.6107 EPtot = -896753.5763 BOND = 9966.1686 ANGLE = 26306.5862 DIHED = 37923.1310 1-4 NB = 12598.4170 1-4 EEL = 162971.9722 VDWAALS = 88147.5865 EELEC = -1234667.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 44672.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702997.1258 EKtot = 193721.6888 EPtot = -896718.8147 BOND = 9952.5075 ANGLE = 26279.0653 DIHED = 37923.1983 1-4 NB = 12548.9112 1-4 EEL = 162963.0365 VDWAALS = 88836.1713 EELEC = -1235221.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 44673.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703002.4106 EKtot = 193810.3567 EPtot = -896812.7673 BOND = 9998.8685 ANGLE = 26378.6248 DIHED = 37880.1934 1-4 NB = 12634.1509 1-4 EEL = 162934.6801 VDWAALS = 88866.0542 EELEC = -1235505.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 44674.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703003.0852 EKtot = 193693.6895 EPtot = -896696.7747 BOND = 9794.6857 ANGLE = 26235.1023 DIHED = 37918.2324 1-4 NB = 12676.4958 1-4 EEL = 163125.4798 VDWAALS = 88560.4738 EELEC = -1235007.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 44675.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703001.7936 EKtot = 193539.2838 EPtot = -896541.0775 BOND = 9972.7845 ANGLE = 26335.4262 DIHED = 37954.8921 1-4 NB = 12548.5514 1-4 EEL = 162872.6767 VDWAALS = 88503.3493 EELEC = -1234728.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 44676.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703005.7650 EKtot = 193693.1937 EPtot = -896698.9586 BOND = 9864.9410 ANGLE = 26265.3753 DIHED = 37962.8597 1-4 NB = 12644.9258 1-4 EEL = 163011.1458 VDWAALS = 88352.6945 EELEC = -1234800.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 44677.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703001.4315 EKtot = 193901.9950 EPtot = -896903.4265 BOND = 10031.4775 ANGLE = 26089.4445 DIHED = 37989.5163 1-4 NB = 12550.4352 1-4 EEL = 162890.3995 VDWAALS = 87912.7324 EELEC = -1234367.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 44678.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703003.4277 EKtot = 193878.8029 EPtot = -896882.2306 BOND = 9934.7180 ANGLE = 26197.5926 DIHED = 37970.6651 1-4 NB = 12558.7235 1-4 EEL = 163067.9727 VDWAALS = 88081.7733 EELEC = -1234693.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 44679.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703000.7168 EKtot = 193270.1574 EPtot = -896270.8742 BOND = 9992.0345 ANGLE = 26055.2579 DIHED = 37959.5038 1-4 NB = 12530.1243 1-4 EEL = 163182.6836 VDWAALS = 87468.8915 EELEC = -1233459.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 44680.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703001.8357 EKtot = 193491.2453 EPtot = -896493.0811 BOND = 9993.0597 ANGLE = 26434.8852 DIHED = 37925.2907 1-4 NB = 12507.5054 1-4 EEL = 162876.6077 VDWAALS = 88360.6817 EELEC = -1234591.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 44681.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -703002.7585 EKtot = 194362.3062 EPtot = -897365.0648 BOND = 9884.2600 ANGLE = 26153.8480 DIHED = 37985.0029 1-4 NB = 12664.0077 1-4 EEL = 163128.6193 VDWAALS = 88349.3558 EELEC = -1235530.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 44682.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703001.7880 EKtot = 193484.1404 EPtot = -896485.9284 BOND = 9945.7256 ANGLE = 26426.9058 DIHED = 38007.3233 1-4 NB = 12577.3915 1-4 EEL = 162892.1100 VDWAALS = 87835.3990 EELEC = -1234170.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 44683.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703002.1079 EKtot = 193885.0908 EPtot = -896887.1987 BOND = 9932.3282 ANGLE = 26334.3196 DIHED = 38071.9092 1-4 NB = 12608.6113 1-4 EEL = 163066.7480 VDWAALS = 88127.7079 EELEC = -1235028.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 44684.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703001.7130 EKtot = 193644.8132 EPtot = -896646.5262 BOND = 10104.6144 ANGLE = 26421.5911 DIHED = 38070.7091 1-4 NB = 12564.6053 1-4 EEL = 163142.0667 VDWAALS = 88172.5491 EELEC = -1235122.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 44685.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703003.3262 EKtot = 193499.6610 EPtot = -896502.9872 BOND = 9956.4074 ANGLE = 26283.8723 DIHED = 37823.7617 1-4 NB = 12572.3304 1-4 EEL = 163148.1173 VDWAALS = 87217.9711 EELEC = -1233505.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 44686.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702997.7389 EKtot = 193780.8444 EPtot = -896778.5833 BOND = 9955.8302 ANGLE = 26243.4562 DIHED = 37902.7767 1-4 NB = 12642.6659 1-4 EEL = 163231.8916 VDWAALS = 87530.9304 EELEC = -1234286.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 44687.000 TEMP(K) = 304.36 PRESS = 0.0 Etot = -703003.5173 EKtot = 194507.6340 EPtot = -897511.1513 BOND = 9973.9552 ANGLE = 26425.6259 DIHED = 37907.4982 1-4 NB = 12647.6576 1-4 EEL = 163094.7363 VDWAALS = 88241.9191 EELEC = -1235802.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 44688.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703000.9284 EKtot = 193738.4292 EPtot = -896739.3576 BOND = 10035.3399 ANGLE = 26287.6506 DIHED = 37895.6330 1-4 NB = 12568.6799 1-4 EEL = 163066.3151 VDWAALS = 87196.2122 EELEC = -1233789.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 44689.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703004.4013 EKtot = 193904.4921 EPtot = -896908.8934 BOND = 9907.2909 ANGLE = 26257.7462 DIHED = 37999.2061 1-4 NB = 12552.8670 1-4 EEL = 163202.4426 VDWAALS = 87682.9684 EELEC = -1234511.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 44690.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703005.2561 EKtot = 193569.5753 EPtot = -896574.8314 BOND = 10061.5847 ANGLE = 26253.2047 DIHED = 38032.5007 1-4 NB = 12650.0164 1-4 EEL = 163225.4874 VDWAALS = 87594.9008 EELEC = -1234392.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 44691.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703002.6006 EKtot = 193723.3316 EPtot = -896725.9321 BOND = 10061.1321 ANGLE = 26254.5918 DIHED = 37960.5211 1-4 NB = 12568.8735 1-4 EEL = 163196.3137 VDWAALS = 87992.0589 EELEC = -1234759.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 44692.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703001.8642 EKtot = 194048.6261 EPtot = -897050.4903 BOND = 9885.2945 ANGLE = 26347.2819 DIHED = 37850.5523 1-4 NB = 12529.7089 1-4 EEL = 163140.7302 VDWAALS = 88319.1686 EELEC = -1235123.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 44693.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703001.5142 EKtot = 193620.1856 EPtot = -896621.6998 BOND = 9758.3351 ANGLE = 26468.7780 DIHED = 37952.4609 1-4 NB = 12627.4212 1-4 EEL = 163301.8767 VDWAALS = 87272.7368 EELEC = -1234003.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 44694.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702999.7190 EKtot = 193669.6882 EPtot = -896669.4072 BOND = 9985.6828 ANGLE = 26284.1548 DIHED = 37794.0244 1-4 NB = 12606.9402 1-4 EEL = 162927.9357 VDWAALS = 87332.4435 EELEC = -1233600.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 44695.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -703006.0965 EKtot = 194384.7169 EPtot = -897390.8133 BOND = 9956.2299 ANGLE = 26289.8713 DIHED = 37924.9882 1-4 NB = 12607.4083 1-4 EEL = 163242.8078 VDWAALS = 88698.4389 EELEC = -1236110.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 44696.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703003.7059 EKtot = 193882.6410 EPtot = -896886.3470 BOND = 9856.9069 ANGLE = 26174.2873 DIHED = 38023.9071 1-4 NB = 12645.4617 1-4 EEL = 163044.9501 VDWAALS = 88005.1713 EELEC = -1234637.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 44697.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703003.9408 EKtot = 194095.6664 EPtot = -897099.6073 BOND = 9984.6250 ANGLE = 26338.1147 DIHED = 37896.4486 1-4 NB = 12641.9466 1-4 EEL = 163375.5109 VDWAALS = 88487.4764 EELEC = -1235823.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 44698.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703002.7294 EKtot = 193582.1698 EPtot = -896584.8992 BOND = 9903.2127 ANGLE = 26341.9611 DIHED = 37872.3995 1-4 NB = 12586.2924 1-4 EEL = 163061.3404 VDWAALS = 87864.1757 EELEC = -1234214.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 44699.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703004.5214 EKtot = 194064.0030 EPtot = -897068.5244 BOND = 9993.4750 ANGLE = 26099.8184 DIHED = 37936.8824 1-4 NB = 12604.9159 1-4 EEL = 163062.9368 VDWAALS = 87867.8525 EELEC = -1234634.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 44700.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702998.3360 EKtot = 193475.2053 EPtot = -896473.5413 BOND = 9983.6010 ANGLE = 26382.1111 DIHED = 37984.6541 1-4 NB = 12657.8302 1-4 EEL = 163153.3918 VDWAALS = 87957.2677 EELEC = -1234592.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 44701.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703000.4266 EKtot = 194236.2169 EPtot = -897236.6435 BOND = 9910.8081 ANGLE = 26297.6011 DIHED = 38015.7183 1-4 NB = 12601.2502 1-4 EEL = 163374.8041 VDWAALS = 88180.5424 EELEC = -1235617.3677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 44702.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703003.6942 EKtot = 193745.6298 EPtot = -896749.3240 BOND = 9960.5096 ANGLE = 26114.8480 DIHED = 38065.1809 1-4 NB = 12654.8021 1-4 EEL = 163240.2323 VDWAALS = 87828.0322 EELEC = -1234612.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 44703.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703001.6781 EKtot = 194065.7481 EPtot = -897067.4262 BOND = 9903.7402 ANGLE = 26214.7599 DIHED = 37981.0912 1-4 NB = 12628.6918 1-4 EEL = 163019.9338 VDWAALS = 88109.6557 EELEC = -1234925.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 44704.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -703002.5285 EKtot = 194117.9703 EPtot = -897120.4988 BOND = 9913.3888 ANGLE = 26139.9684 DIHED = 37877.8721 1-4 NB = 12636.4986 1-4 EEL = 163112.6590 VDWAALS = 87660.1597 EELEC = -1234461.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 44705.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703002.7899 EKtot = 194014.9100 EPtot = -897017.6999 BOND = 9936.8509 ANGLE = 26404.9857 DIHED = 37868.1986 1-4 NB = 12562.8432 1-4 EEL = 163040.1731 VDWAALS = 88605.3897 EELEC = -1235436.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 44706.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703003.2483 EKtot = 193659.6424 EPtot = -896662.8906 BOND = 9950.9115 ANGLE = 26184.0378 DIHED = 38028.1789 1-4 NB = 12587.5199 1-4 EEL = 163284.1043 VDWAALS = 88244.9241 EELEC = -1234942.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 44707.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -703002.8999 EKtot = 194134.2508 EPtot = -897137.1507 BOND = 10054.5811 ANGLE = 26072.2952 DIHED = 38007.8752 1-4 NB = 12641.0811 1-4 EEL = 163209.9580 VDWAALS = 87760.9875 EELEC = -1234883.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 44708.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703003.0693 EKtot = 193377.9447 EPtot = -896381.0141 BOND = 9942.5159 ANGLE = 26457.3990 DIHED = 38020.8982 1-4 NB = 12632.8274 1-4 EEL = 163028.9948 VDWAALS = 87391.8024 EELEC = -1233855.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 44709.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703007.2306 EKtot = 193845.6508 EPtot = -896852.8814 BOND = 9970.7666 ANGLE = 26213.7900 DIHED = 38093.5743 1-4 NB = 12616.6705 1-4 EEL = 163056.7261 VDWAALS = 87438.1326 EELEC = -1234242.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 44710.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703004.5975 EKtot = 193848.1409 EPtot = -896852.7385 BOND = 9825.4855 ANGLE = 26342.2722 DIHED = 38035.9795 1-4 NB = 12633.1064 1-4 EEL = 163305.3359 VDWAALS = 88461.8399 EELEC = -1235456.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 44711.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -703001.8751 EKtot = 194271.3535 EPtot = -897273.2287 BOND = 10035.3841 ANGLE = 26167.1098 DIHED = 38044.0627 1-4 NB = 12609.9916 1-4 EEL = 163265.9657 VDWAALS = 88309.2640 EELEC = -1235705.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 44712.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703004.6406 EKtot = 193965.4041 EPtot = -896970.0446 BOND = 9921.5898 ANGLE = 26311.2007 DIHED = 37942.7318 1-4 NB = 12618.0413 1-4 EEL = 163065.6926 VDWAALS = 88050.8767 EELEC = -1234880.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 44713.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703003.0702 EKtot = 193994.7620 EPtot = -896997.8321 BOND = 9914.1843 ANGLE = 26162.7800 DIHED = 38088.2962 1-4 NB = 12611.2164 1-4 EEL = 163330.4585 VDWAALS = 87679.9822 EELEC = -1234784.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 44714.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702999.8596 EKtot = 193802.8020 EPtot = -896802.6616 BOND = 10039.2456 ANGLE = 26319.0259 DIHED = 38017.1455 1-4 NB = 12597.9421 1-4 EEL = 162762.1460 VDWAALS = 87583.3718 EELEC = -1234121.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 44715.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702999.5106 EKtot = 193797.0442 EPtot = -896796.5549 BOND = 9846.8504 ANGLE = 26386.0771 DIHED = 37910.4692 1-4 NB = 12716.9751 1-4 EEL = 163176.6446 VDWAALS = 88099.4248 EELEC = -1234932.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 44716.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703000.6978 EKtot = 193815.3238 EPtot = -896816.0216 BOND = 9968.9744 ANGLE = 26368.1128 DIHED = 37900.2991 1-4 NB = 12619.2726 1-4 EEL = 163162.5017 VDWAALS = 88252.7281 EELEC = -1235087.9103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 44717.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703004.6204 EKtot = 193885.0714 EPtot = -896889.6918 BOND = 9889.6971 ANGLE = 26209.9736 DIHED = 38046.2109 1-4 NB = 12671.1332 1-4 EEL = 163137.8775 VDWAALS = 87678.8431 EELEC = -1234523.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 44718.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703002.8839 EKtot = 193548.1998 EPtot = -896551.0837 BOND = 9910.5240 ANGLE = 26443.4525 DIHED = 38081.1706 1-4 NB = 12610.6864 1-4 EEL = 163069.9877 VDWAALS = 88307.9374 EELEC = -1234974.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 44719.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703001.0859 EKtot = 194065.5917 EPtot = -897066.6776 BOND = 10096.9167 ANGLE = 26356.0692 DIHED = 37915.5130 1-4 NB = 12538.9752 1-4 EEL = 163106.3096 VDWAALS = 88128.5101 EELEC = -1235208.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 44720.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703002.8314 EKtot = 193616.6679 EPtot = -896619.4993 BOND = 9883.1551 ANGLE = 26306.3382 DIHED = 37941.4832 1-4 NB = 12728.3396 1-4 EEL = 163283.4102 VDWAALS = 87514.0073 EELEC = -1234276.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 44721.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703002.8231 EKtot = 194101.1922 EPtot = -897104.0152 BOND = 9934.6854 ANGLE = 26115.3290 DIHED = 38062.5098 1-4 NB = 12539.6740 1-4 EEL = 163008.3476 VDWAALS = 88411.3299 EELEC = -1235175.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 44722.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702998.9895 EKtot = 193591.6092 EPtot = -896590.5987 BOND = 9921.7187 ANGLE = 26532.3905 DIHED = 38039.2063 1-4 NB = 12643.0726 1-4 EEL = 163017.1440 VDWAALS = 88767.2484 EELEC = -1235511.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 44723.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703001.2602 EKtot = 193603.9910 EPtot = -896605.2512 BOND = 9955.3936 ANGLE = 26576.2748 DIHED = 38096.2983 1-4 NB = 12567.5221 1-4 EEL = 162913.8434 VDWAALS = 88294.3179 EELEC = -1235008.9012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 44724.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703001.4765 EKtot = 193286.0684 EPtot = -896287.5449 BOND = 10116.5362 ANGLE = 26410.7072 DIHED = 38042.4192 1-4 NB = 12598.9431 1-4 EEL = 162973.1684 VDWAALS = 86784.7367 EELEC = -1233214.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 44725.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703002.3900 EKtot = 193816.2644 EPtot = -896818.6544 BOND = 10042.6810 ANGLE = 26316.9857 DIHED = 38015.4790 1-4 NB = 12640.5301 1-4 EEL = 163138.2248 VDWAALS = 88190.0249 EELEC = -1235162.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 44726.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703002.7775 EKtot = 193823.2500 EPtot = -896826.0275 BOND = 9997.4519 ANGLE = 26379.5775 DIHED = 37967.7318 1-4 NB = 12657.5261 1-4 EEL = 163048.2846 VDWAALS = 87410.3250 EELEC = -1234286.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 44727.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703001.8283 EKtot = 193696.1531 EPtot = -896697.9814 BOND = 9957.2413 ANGLE = 26334.7561 DIHED = 37927.9700 1-4 NB = 12666.8569 1-4 EEL = 163110.2452 VDWAALS = 88540.3812 EELEC = -1235235.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 44728.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703006.4822 EKtot = 193526.9440 EPtot = -896533.4261 BOND = 10053.0023 ANGLE = 26017.0887 DIHED = 38078.5768 1-4 NB = 12677.6488 1-4 EEL = 163261.3014 VDWAALS = 88973.6808 EELEC = -1235594.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 44729.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703001.1734 EKtot = 193371.1813 EPtot = -896372.3548 BOND = 10131.0633 ANGLE = 26199.8651 DIHED = 38046.1682 1-4 NB = 12638.2531 1-4 EEL = 163205.7905 VDWAALS = 88314.9590 EELEC = -1234908.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 44730.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -702997.9703 EKtot = 193145.2902 EPtot = -896143.2605 BOND = 10076.2600 ANGLE = 26423.4323 DIHED = 37904.1445 1-4 NB = 12592.2332 1-4 EEL = 163084.9412 VDWAALS = 88083.0875 EELEC = -1234307.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 44731.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -703004.7533 EKtot = 194408.6668 EPtot = -897413.4201 BOND = 9935.5913 ANGLE = 26232.9063 DIHED = 37987.6956 1-4 NB = 12664.1710 1-4 EEL = 163325.5014 VDWAALS = 87089.1720 EELEC = -1234648.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 44732.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -703004.2551 EKtot = 194410.2379 EPtot = -897414.4930 BOND = 9996.8534 ANGLE = 26361.8641 DIHED = 37955.1067 1-4 NB = 12633.8633 1-4 EEL = 163041.8572 VDWAALS = 88907.8817 EELEC = -1236311.9194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 44733.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703004.5363 EKtot = 193619.7846 EPtot = -896624.3209 BOND = 10094.3574 ANGLE = 26161.3006 DIHED = 38021.0019 1-4 NB = 12708.8931 1-4 EEL = 163271.3149 VDWAALS = 88556.7341 EELEC = -1235437.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 44734.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703001.3555 EKtot = 193380.8557 EPtot = -896382.2112 BOND = 9922.1307 ANGLE = 26399.2769 DIHED = 38068.4780 1-4 NB = 12638.4788 1-4 EEL = 162939.3973 VDWAALS = 87704.8122 EELEC = -1234054.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 44735.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -703000.9567 EKtot = 194203.8054 EPtot = -897204.7622 BOND = 10000.4805 ANGLE = 26251.4603 DIHED = 38021.1308 1-4 NB = 12629.6579 1-4 EEL = 163108.9614 VDWAALS = 87576.0447 EELEC = -1234792.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 44736.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702999.1398 EKtot = 193680.6964 EPtot = -896679.8362 BOND = 9866.5384 ANGLE = 26190.2910 DIHED = 37906.3200 1-4 NB = 12669.6353 1-4 EEL = 163309.0881 VDWAALS = 87719.8003 EELEC = -1234341.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 44737.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -703002.3781 EKtot = 194151.2046 EPtot = -897153.5827 BOND = 9909.7443 ANGLE = 26274.7724 DIHED = 37993.0758 1-4 NB = 12563.0507 1-4 EEL = 163091.7444 VDWAALS = 88291.8170 EELEC = -1235277.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 44738.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703003.0412 EKtot = 193650.8327 EPtot = -896653.8739 BOND = 9802.8414 ANGLE = 26346.4354 DIHED = 37939.5345 1-4 NB = 12641.9612 1-4 EEL = 163145.7381 VDWAALS = 88614.9107 EELEC = -1235145.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 44739.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703003.8941 EKtot = 193828.8632 EPtot = -896832.7573 BOND = 10050.7969 ANGLE = 26262.6591 DIHED = 37950.8171 1-4 NB = 12651.9808 1-4 EEL = 163115.5801 VDWAALS = 87403.7028 EELEC = -1234268.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 44740.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703002.9858 EKtot = 193594.8178 EPtot = -896597.8036 BOND = 9996.1039 ANGLE = 26430.8528 DIHED = 38075.5468 1-4 NB = 12589.6683 1-4 EEL = 162915.4543 VDWAALS = 87903.0030 EELEC = -1234508.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 44741.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703003.3119 EKtot = 193773.7974 EPtot = -896777.1093 BOND = 10007.4603 ANGLE = 26266.2254 DIHED = 37833.7802 1-4 NB = 12702.5028 1-4 EEL = 163238.6242 VDWAALS = 88277.1559 EELEC = -1235102.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 44742.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703000.6822 EKtot = 193564.4262 EPtot = -896565.1084 BOND = 9882.8419 ANGLE = 26280.0652 DIHED = 37991.0725 1-4 NB = 12662.0015 1-4 EEL = 163069.0344 VDWAALS = 88335.9563 EELEC = -1234786.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 44743.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703001.6219 EKtot = 193739.0508 EPtot = -896740.6727 BOND = 9947.0790 ANGLE = 26339.0067 DIHED = 37791.7902 1-4 NB = 12662.4255 1-4 EEL = 163089.4024 VDWAALS = 87800.1862 EELEC = -1234370.5628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 44744.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703000.3844 EKtot = 193810.9813 EPtot = -896811.3657 BOND = 9862.8306 ANGLE = 26178.8083 DIHED = 37909.0751 1-4 NB = 12634.0542 1-4 EEL = 163102.8637 VDWAALS = 88077.8006 EELEC = -1234576.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 44745.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703000.4446 EKtot = 193543.5945 EPtot = -896544.0391 BOND = 10055.5565 ANGLE = 26279.4347 DIHED = 37858.1618 1-4 NB = 12585.5728 1-4 EEL = 162965.4432 VDWAALS = 86776.3539 EELEC = -1233064.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 44746.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703003.8891 EKtot = 193469.4128 EPtot = -896473.3019 BOND = 9732.3209 ANGLE = 26301.6541 DIHED = 37965.9078 1-4 NB = 12646.3255 1-4 EEL = 163183.5304 VDWAALS = 88738.8283 EELEC = -1235041.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 44747.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703005.1441 EKtot = 193550.9422 EPtot = -896556.0862 BOND = 9776.2934 ANGLE = 26206.7507 DIHED = 38062.3112 1-4 NB = 12685.6216 1-4 EEL = 163438.9510 VDWAALS = 88177.8610 EELEC = -1234903.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 44748.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702997.8517 EKtot = 193428.8768 EPtot = -896426.7285 BOND = 10039.1902 ANGLE = 26325.4075 DIHED = 37941.3700 1-4 NB = 12676.8122 1-4 EEL = 163230.9557 VDWAALS = 87856.3606 EELEC = -1234496.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 44749.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702996.8345 EKtot = 193803.7862 EPtot = -896800.6206 BOND = 10040.2563 ANGLE = 26216.1211 DIHED = 37910.1732 1-4 NB = 12569.7298 1-4 EEL = 163120.5199 VDWAALS = 88008.9620 EELEC = -1234666.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 44750.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703000.6336 EKtot = 193852.2190 EPtot = -896852.8527 BOND = 9783.0043 ANGLE = 26234.7654 DIHED = 37973.6518 1-4 NB = 12649.3350 1-4 EEL = 163363.3180 VDWAALS = 87967.7701 EELEC = -1234824.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 44751.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702999.0347 EKtot = 193819.5728 EPtot = -896818.6074 BOND = 10045.6776 ANGLE = 26197.5249 DIHED = 38064.0316 1-4 NB = 12620.2107 1-4 EEL = 163238.7070 VDWAALS = 88501.3754 EELEC = -1235486.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 44752.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703002.0494 EKtot = 193454.2464 EPtot = -896456.2958 BOND = 9879.7054 ANGLE = 26203.4442 DIHED = 37987.0042 1-4 NB = 12633.9257 1-4 EEL = 162946.5846 VDWAALS = 88037.7993 EELEC = -1234144.7593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 44753.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703002.1441 EKtot = 193495.6440 EPtot = -896497.7880 BOND = 9961.1170 ANGLE = 26144.6918 DIHED = 37933.9607 1-4 NB = 12665.4841 1-4 EEL = 163004.3838 VDWAALS = 88560.8631 EELEC = -1234768.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 44754.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703000.1162 EKtot = 193859.2779 EPtot = -896859.3940 BOND = 9919.6537 ANGLE = 26259.9382 DIHED = 37880.7883 1-4 NB = 12622.5230 1-4 EEL = 163020.3311 VDWAALS = 88108.7507 EELEC = -1234671.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 44755.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703000.9697 EKtot = 193627.0094 EPtot = -896627.9791 BOND = 9915.2121 ANGLE = 26348.8583 DIHED = 37917.6620 1-4 NB = 12640.8577 1-4 EEL = 163080.5176 VDWAALS = 87464.0723 EELEC = -1233995.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 44756.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703001.7781 EKtot = 193707.9129 EPtot = -896709.6910 BOND = 9887.7539 ANGLE = 26242.4076 DIHED = 37986.3136 1-4 NB = 12646.8525 1-4 EEL = 163227.9302 VDWAALS = 87578.1085 EELEC = -1234279.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 44757.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703001.4451 EKtot = 193506.8443 EPtot = -896508.2894 BOND = 9826.6556 ANGLE = 26196.1148 DIHED = 37989.1489 1-4 NB = 12582.8691 1-4 EEL = 163085.5079 VDWAALS = 87255.3933 EELEC = -1233443.9792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 44758.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703002.7549 EKtot = 193671.5695 EPtot = -896674.3244 BOND = 9861.8794 ANGLE = 26142.8775 DIHED = 37963.0942 1-4 NB = 12520.5177 1-4 EEL = 163005.0883 VDWAALS = 88473.8359 EELEC = -1234641.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 44759.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703003.9338 EKtot = 193481.4459 EPtot = -896485.3797 BOND = 9914.0510 ANGLE = 26164.5065 DIHED = 38050.7368 1-4 NB = 12685.1185 1-4 EEL = 163098.8165 VDWAALS = 88268.3562 EELEC = -1234666.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 44760.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702999.8459 EKtot = 193492.4834 EPtot = -896492.3293 BOND = 10017.0132 ANGLE = 26206.2465 DIHED = 38004.6475 1-4 NB = 12625.3461 1-4 EEL = 163112.3136 VDWAALS = 88525.1697 EELEC = -1234983.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 44761.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703000.9785 EKtot = 193882.2840 EPtot = -896883.2625 BOND = 9916.4197 ANGLE = 26083.5655 DIHED = 38014.7995 1-4 NB = 12724.9602 1-4 EEL = 163080.3024 VDWAALS = 87459.1630 EELEC = -1234162.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 44762.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703001.3523 EKtot = 193882.0464 EPtot = -896883.3987 BOND = 9892.2385 ANGLE = 26244.0209 DIHED = 38041.8788 1-4 NB = 12672.3372 1-4 EEL = 163197.0220 VDWAALS = 88315.5530 EELEC = -1235246.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 44763.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702997.7051 EKtot = 193239.3058 EPtot = -896237.0109 BOND = 9914.5038 ANGLE = 26116.1354 DIHED = 37995.0348 1-4 NB = 12653.0486 1-4 EEL = 163239.9721 VDWAALS = 87967.0615 EELEC = -1234122.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 44764.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702999.9787 EKtot = 194103.4733 EPtot = -897103.4519 BOND = 9999.5887 ANGLE = 26064.0535 DIHED = 37976.5396 1-4 NB = 12644.9658 1-4 EEL = 163092.2408 VDWAALS = 88091.6571 EELEC = -1234972.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 44765.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702996.2615 EKtot = 193964.8770 EPtot = -896961.1385 BOND = 9847.9656 ANGLE = 26317.6199 DIHED = 37804.0116 1-4 NB = 12623.9969 1-4 EEL = 162979.8888 VDWAALS = 87874.7827 EELEC = -1234409.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 44766.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703002.0006 EKtot = 193909.7658 EPtot = -896911.7663 BOND = 9815.8830 ANGLE = 26214.7180 DIHED = 37946.3628 1-4 NB = 12638.7255 1-4 EEL = 163280.1932 VDWAALS = 88032.7483 EELEC = -1234840.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 44767.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703000.6222 EKtot = 193790.0616 EPtot = -896790.6837 BOND = 9936.8206 ANGLE = 26322.1047 DIHED = 37903.9365 1-4 NB = 12522.0358 1-4 EEL = 163253.7098 VDWAALS = 87668.4371 EELEC = -1234397.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 44768.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703000.8171 EKtot = 193387.8931 EPtot = -896388.7102 BOND = 9898.8164 ANGLE = 26152.6019 DIHED = 37794.4488 1-4 NB = 12660.6310 1-4 EEL = 163093.6119 VDWAALS = 87759.6141 EELEC = -1233748.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 44769.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -703001.5718 EKtot = 194211.8338 EPtot = -897213.4056 BOND = 9971.9927 ANGLE = 26043.1611 DIHED = 37969.4119 1-4 NB = 12618.8317 1-4 EEL = 162988.4576 VDWAALS = 86940.1976 EELEC = -1233745.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 44770.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703000.6241 EKtot = 193770.6231 EPtot = -896771.2472 BOND = 9884.7666 ANGLE = 26266.6433 DIHED = 37925.4281 1-4 NB = 12557.3137 1-4 EEL = 163327.3402 VDWAALS = 87763.5108 EELEC = -1234496.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 44771.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -703003.1503 EKtot = 194389.7657 EPtot = -897392.9160 BOND = 9887.8363 ANGLE = 26048.3596 DIHED = 38017.2353 1-4 NB = 12641.6879 1-4 EEL = 163111.5735 VDWAALS = 88091.5886 EELEC = -1235191.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 44772.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702997.4370 EKtot = 193665.4664 EPtot = -896662.9034 BOND = 9927.8494 ANGLE = 26297.4552 DIHED = 37959.6501 1-4 NB = 12528.8811 1-4 EEL = 163086.3259 VDWAALS = 88092.5055 EELEC = -1234555.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 44773.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702999.5997 EKtot = 194101.2429 EPtot = -897100.8426 BOND = 10126.8381 ANGLE = 26183.0207 DIHED = 37851.3277 1-4 NB = 12591.5523 1-4 EEL = 163235.9383 VDWAALS = 87650.5636 EELEC = -1234740.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 44774.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702999.5022 EKtot = 193543.0424 EPtot = -896542.5446 BOND = 9836.5011 ANGLE = 26226.2142 DIHED = 38045.7878 1-4 NB = 12595.7275 1-4 EEL = 163208.8151 VDWAALS = 87779.5393 EELEC = -1234235.1297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 44775.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703002.0911 EKtot = 193678.7005 EPtot = -896680.7917 BOND = 9999.5909 ANGLE = 26055.8402 DIHED = 37963.7403 1-4 NB = 12615.0583 1-4 EEL = 163113.7696 VDWAALS = 88150.2948 EELEC = -1234579.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 44776.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702999.2577 EKtot = 194045.8662 EPtot = -897045.1240 BOND = 9902.6905 ANGLE = 26291.6329 DIHED = 37962.0806 1-4 NB = 12661.7541 1-4 EEL = 162979.9561 VDWAALS = 88382.5780 EELEC = -1235225.8163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 44777.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703000.3149 EKtot = 193643.9838 EPtot = -896644.2987 BOND = 9807.9229 ANGLE = 26243.2838 DIHED = 37912.2741 1-4 NB = 12662.8290 1-4 EEL = 163299.0040 VDWAALS = 87605.0220 EELEC = -1234174.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 44778.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702998.5613 EKtot = 193736.2703 EPtot = -896734.8315 BOND = 10001.7815 ANGLE = 26263.6106 DIHED = 37977.4981 1-4 NB = 12575.1573 1-4 EEL = 163066.2839 VDWAALS = 87442.3237 EELEC = -1234061.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 44779.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703001.7605 EKtot = 193333.8332 EPtot = -896335.5937 BOND = 10005.6552 ANGLE = 26397.5748 DIHED = 37931.7077 1-4 NB = 12546.8367 1-4 EEL = 163072.6180 VDWAALS = 88018.1059 EELEC = -1234308.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 44780.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703001.5742 EKtot = 193901.3004 EPtot = -896902.8746 BOND = 9957.4177 ANGLE = 26289.7740 DIHED = 37903.6751 1-4 NB = 12641.2844 1-4 EEL = 163145.0044 VDWAALS = 87848.1033 EELEC = -1234688.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 44781.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703001.5634 EKtot = 193646.1816 EPtot = -896647.7450 BOND = 9931.2330 ANGLE = 26201.1075 DIHED = 37834.0091 1-4 NB = 12590.2585 1-4 EEL = 163211.8873 VDWAALS = 88007.9472 EELEC = -1234424.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 44782.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -703000.6853 EKtot = 193340.4576 EPtot = -896341.1429 BOND = 9877.8807 ANGLE = 26311.8099 DIHED = 37949.8309 1-4 NB = 12650.3371 1-4 EEL = 162990.3266 VDWAALS = 87588.7786 EELEC = -1233710.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 44783.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703000.5195 EKtot = 193922.6701 EPtot = -896923.1897 BOND = 10012.8936 ANGLE = 26338.6915 DIHED = 37984.0928 1-4 NB = 12568.7122 1-4 EEL = 162950.8426 VDWAALS = 88971.6715 EELEC = -1235750.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 44784.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703002.4176 EKtot = 194081.8811 EPtot = -897084.2987 BOND = 10033.1438 ANGLE = 26019.3943 DIHED = 37832.2974 1-4 NB = 12530.1643 1-4 EEL = 163264.6932 VDWAALS = 87754.2250 EELEC = -1234518.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 44785.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702999.5030 EKtot = 193575.0740 EPtot = -896574.5770 BOND = 9926.7223 ANGLE = 26170.4001 DIHED = 37872.1315 1-4 NB = 12635.1839 1-4 EEL = 163270.7126 VDWAALS = 87413.3027 EELEC = -1233863.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 44786.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702998.0875 EKtot = 193710.3086 EPtot = -896708.3961 BOND = 9980.0942 ANGLE = 26292.1738 DIHED = 37898.4417 1-4 NB = 12662.8175 1-4 EEL = 163120.5471 VDWAALS = 87372.8817 EELEC = -1234035.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 44787.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702999.8606 EKtot = 193736.7060 EPtot = -896736.5666 BOND = 9826.6430 ANGLE = 26457.0263 DIHED = 37909.4149 1-4 NB = 12630.7213 1-4 EEL = 163098.7660 VDWAALS = 88483.6232 EELEC = -1235142.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 44788.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702999.5015 EKtot = 193574.3279 EPtot = -896573.8295 BOND = 9922.8453 ANGLE = 26124.8712 DIHED = 37824.7967 1-4 NB = 12607.9247 1-4 EEL = 163081.9913 VDWAALS = 88623.8643 EELEC = -1234760.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 44789.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702999.5980 EKtot = 193780.9192 EPtot = -896780.5172 BOND = 9939.9323 ANGLE = 26321.7641 DIHED = 37868.9271 1-4 NB = 12674.2048 1-4 EEL = 163265.5062 VDWAALS = 87820.6761 EELEC = -1234671.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 44790.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702999.2188 EKtot = 193445.0194 EPtot = -896444.2383 BOND = 9849.4693 ANGLE = 26415.5264 DIHED = 37876.7303 1-4 NB = 12656.0232 1-4 EEL = 163200.4186 VDWAALS = 87900.7304 EELEC = -1234343.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 44791.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702999.8127 EKtot = 193818.4751 EPtot = -896818.2878 BOND = 9997.7360 ANGLE = 26298.8241 DIHED = 37938.2677 1-4 NB = 12551.4265 1-4 EEL = 163031.6452 VDWAALS = 87992.9940 EELEC = -1234629.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 44792.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702998.8813 EKtot = 193370.5435 EPtot = -896369.4248 BOND = 9949.8081 ANGLE = 26350.6229 DIHED = 37927.0733 1-4 NB = 12615.9516 1-4 EEL = 163017.6510 VDWAALS = 88449.1844 EELEC = -1234679.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 44793.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703000.2819 EKtot = 193312.2215 EPtot = -896312.5033 BOND = 9969.5285 ANGLE = 26215.4302 DIHED = 37922.1167 1-4 NB = 12549.5146 1-4 EEL = 162927.6839 VDWAALS = 88549.0430 EELEC = -1234445.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 44794.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702998.5100 EKtot = 193549.6964 EPtot = -896548.2065 BOND = 9943.3617 ANGLE = 26374.7208 DIHED = 38019.7403 1-4 NB = 12580.9820 1-4 EEL = 162953.2071 VDWAALS = 87134.3042 EELEC = -1233554.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 44795.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703000.1851 EKtot = 193667.9160 EPtot = -896668.1011 BOND = 9970.9213 ANGLE = 26230.4256 DIHED = 37952.5915 1-4 NB = 12694.6369 1-4 EEL = 163371.8525 VDWAALS = 87761.0820 EELEC = -1234649.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 44796.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702999.2645 EKtot = 193840.2943 EPtot = -896839.5588 BOND = 9975.4918 ANGLE = 26229.5661 DIHED = 37960.8554 1-4 NB = 12570.6221 1-4 EEL = 163014.7428 VDWAALS = 88100.6797 EELEC = -1234691.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 44797.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -703004.0514 EKtot = 194028.2479 EPtot = -897032.2993 BOND = 9928.2212 ANGLE = 26128.5126 DIHED = 37973.7958 1-4 NB = 12675.8398 1-4 EEL = 163295.8079 VDWAALS = 87258.2437 EELEC = -1234292.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 44798.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703001.1459 EKtot = 193542.3480 EPtot = -896543.4939 BOND = 9890.5307 ANGLE = 26213.1103 DIHED = 37942.3659 1-4 NB = 12639.6274 1-4 EEL = 163076.6784 VDWAALS = 86974.7553 EELEC = -1233280.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 44799.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702999.0770 EKtot = 194013.8614 EPtot = -897012.9384 BOND = 9906.3848 ANGLE = 26201.3944 DIHED = 37906.2661 1-4 NB = 12589.0515 1-4 EEL = 162903.9805 VDWAALS = 87508.8155 EELEC = -1234028.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 44800.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703002.3086 EKtot = 193462.3911 EPtot = -896464.6997 BOND = 9902.5694 ANGLE = 26359.3464 DIHED = 38026.1339 1-4 NB = 12642.1577 1-4 EEL = 162924.7025 VDWAALS = 88070.4696 EELEC = -1234390.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 44801.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703001.2947 EKtot = 193403.9568 EPtot = -896405.2515 BOND = 9990.3252 ANGLE = 26386.5628 DIHED = 38111.1625 1-4 NB = 12638.3026 1-4 EEL = 162983.8845 VDWAALS = 88412.8848 EELEC = -1234928.3738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 44802.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703000.5357 EKtot = 194014.3597 EPtot = -897014.8954 BOND = 9935.3249 ANGLE = 26237.5635 DIHED = 37962.3358 1-4 NB = 12536.7842 1-4 EEL = 162899.3643 VDWAALS = 88239.9915 EELEC = -1234826.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 44803.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702999.9844 EKtot = 193180.1089 EPtot = -896180.0933 BOND = 9912.8606 ANGLE = 26268.2296 DIHED = 37896.0052 1-4 NB = 12681.5999 1-4 EEL = 163287.1301 VDWAALS = 87742.0200 EELEC = -1233967.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 44804.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703003.5963 EKtot = 193545.0502 EPtot = -896548.6464 BOND = 9985.2262 ANGLE = 26309.3925 DIHED = 37915.1674 1-4 NB = 12640.3825 1-4 EEL = 163176.8549 VDWAALS = 88180.2685 EELEC = -1234755.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 44805.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703000.6758 EKtot = 193709.2002 EPtot = -896709.8761 BOND = 9901.3872 ANGLE = 26346.9543 DIHED = 38107.3910 1-4 NB = 12585.4772 1-4 EEL = 163092.0797 VDWAALS = 89043.9623 EELEC = -1235787.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 44806.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -703003.4907 EKtot = 194056.6213 EPtot = -897060.1121 BOND = 9893.7424 ANGLE = 26369.8590 DIHED = 37913.5020 1-4 NB = 12525.4638 1-4 EEL = 163149.3453 VDWAALS = 88058.1495 EELEC = -1234970.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 44807.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703004.5180 EKtot = 193665.0948 EPtot = -896669.6128 BOND = 10003.0811 ANGLE = 26041.8366 DIHED = 37973.5658 1-4 NB = 12643.0475 1-4 EEL = 163232.3895 VDWAALS = 87677.7139 EELEC = -1234241.2472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 44808.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702996.9120 EKtot = 193958.7446 EPtot = -896955.6566 BOND = 9829.2012 ANGLE = 26396.6836 DIHED = 37887.6987 1-4 NB = 12637.4415 1-4 EEL = 163067.6707 VDWAALS = 88149.5615 EELEC = -1234923.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 44809.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702998.1685 EKtot = 193468.5771 EPtot = -896466.7456 BOND = 10021.3057 ANGLE = 26378.0987 DIHED = 37951.8546 1-4 NB = 12597.3208 1-4 EEL = 163141.3822 VDWAALS = 87827.3618 EELEC = -1234384.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 44810.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703001.8060 EKtot = 193628.7515 EPtot = -896630.5575 BOND = 9894.5871 ANGLE = 26500.8685 DIHED = 38017.4234 1-4 NB = 12538.3688 1-4 EEL = 162941.0277 VDWAALS = 88117.4863 EELEC = -1234640.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 44811.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703001.9223 EKtot = 193772.3423 EPtot = -896774.2646 BOND = 9952.3928 ANGLE = 26159.8836 DIHED = 37870.5156 1-4 NB = 12609.2410 1-4 EEL = 163043.4089 VDWAALS = 87417.1616 EELEC = -1233826.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 44812.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703001.9744 EKtot = 193778.2254 EPtot = -896780.1998 BOND = 9940.4284 ANGLE = 26434.6663 DIHED = 37961.3518 1-4 NB = 12717.1702 1-4 EEL = 163212.7484 VDWAALS = 88492.4811 EELEC = -1235539.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 44813.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703006.8175 EKtot = 193733.6878 EPtot = -896740.5053 BOND = 9939.3780 ANGLE = 26409.1103 DIHED = 38022.9098 1-4 NB = 12662.0912 1-4 EEL = 162988.6972 VDWAALS = 88158.3579 EELEC = -1234921.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 44814.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703004.1199 EKtot = 194041.0782 EPtot = -897045.1980 BOND = 10116.8797 ANGLE = 26451.1540 DIHED = 38078.5412 1-4 NB = 12552.8592 1-4 EEL = 163000.3303 VDWAALS = 88347.5027 EELEC = -1235592.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 44815.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703003.1531 EKtot = 193939.5262 EPtot = -896942.6793 BOND = 10036.3831 ANGLE = 26252.4772 DIHED = 37982.5637 1-4 NB = 12598.2396 1-4 EEL = 162979.3600 VDWAALS = 87629.5931 EELEC = -1234421.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 44816.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702996.1231 EKtot = 193465.6492 EPtot = -896461.7723 BOND = 10141.3446 ANGLE = 26412.8855 DIHED = 37984.7379 1-4 NB = 12706.8556 1-4 EEL = 163043.6085 VDWAALS = 87583.4137 EELEC = -1234334.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 44817.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703001.9394 EKtot = 194110.3607 EPtot = -897112.3001 BOND = 9976.9185 ANGLE = 26130.2443 DIHED = 38001.0551 1-4 NB = 12640.9117 1-4 EEL = 163298.1351 VDWAALS = 89189.7782 EELEC = -1236349.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 44818.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -703004.6610 EKtot = 194200.3950 EPtot = -897205.0560 BOND = 9869.8944 ANGLE = 26276.6312 DIHED = 38059.3905 1-4 NB = 12600.9053 1-4 EEL = 163341.8382 VDWAALS = 87376.1235 EELEC = -1234729.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 44819.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703000.9381 EKtot = 193397.6396 EPtot = -896398.5777 BOND = 10048.5300 ANGLE = 26474.1795 DIHED = 38003.4996 1-4 NB = 12636.8328 1-4 EEL = 162924.7656 VDWAALS = 87639.8785 EELEC = -1234126.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 44820.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702995.0683 EKtot = 193768.3416 EPtot = -896763.4100 BOND = 9974.4021 ANGLE = 26294.3468 DIHED = 37949.4997 1-4 NB = 12587.1682 1-4 EEL = 163161.7910 VDWAALS = 88037.7759 EELEC = -1234768.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 44821.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703001.1447 EKtot = 193703.0151 EPtot = -896704.1599 BOND = 9905.5746 ANGLE = 26227.5995 DIHED = 37944.8492 1-4 NB = 12653.4513 1-4 EEL = 163327.7564 VDWAALS = 88454.4559 EELEC = -1235217.8468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 44822.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702998.0769 EKtot = 193862.6903 EPtot = -896860.7672 BOND = 10064.1582 ANGLE = 26607.7878 DIHED = 37986.5519 1-4 NB = 12561.7982 1-4 EEL = 163008.8588 VDWAALS = 87419.3876 EELEC = -1234509.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 44823.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703002.3568 EKtot = 193691.6517 EPtot = -896694.0086 BOND = 9941.6491 ANGLE = 26433.9092 DIHED = 37954.2988 1-4 NB = 12577.7799 1-4 EEL = 162949.3213 VDWAALS = 88601.5983 EELEC = -1235152.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 44824.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703001.4354 EKtot = 193400.6468 EPtot = -896402.0822 BOND = 10036.5594 ANGLE = 26521.7558 DIHED = 37955.0603 1-4 NB = 12572.6271 1-4 EEL = 163116.2833 VDWAALS = 88210.4637 EELEC = -1234814.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 44825.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703002.4277 EKtot = 193556.7075 EPtot = -896559.1352 BOND = 9936.3882 ANGLE = 26405.8989 DIHED = 37952.5226 1-4 NB = 12723.7324 1-4 EEL = 163227.0558 VDWAALS = 88054.0209 EELEC = -1234858.7539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 44826.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703000.4081 EKtot = 193687.0615 EPtot = -896687.4696 BOND = 9975.8811 ANGLE = 26366.1713 DIHED = 37971.9159 1-4 NB = 12667.5026 1-4 EEL = 163059.3815 VDWAALS = 88208.3052 EELEC = -1234936.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 44827.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702996.7525 EKtot = 193664.8177 EPtot = -896661.5703 BOND = 10005.7142 ANGLE = 26554.5924 DIHED = 38004.8757 1-4 NB = 12574.6576 1-4 EEL = 162947.6491 VDWAALS = 88752.6411 EELEC = -1235501.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 44828.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702998.4650 EKtot = 193365.7037 EPtot = -896364.1687 BOND = 9891.2424 ANGLE = 26376.0833 DIHED = 37882.0428 1-4 NB = 12593.2068 1-4 EEL = 163022.7114 VDWAALS = 88058.9876 EELEC = -1234188.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 44829.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703001.3568 EKtot = 193755.9249 EPtot = -896757.2817 BOND = 9937.6374 ANGLE = 26166.0572 DIHED = 38045.9083 1-4 NB = 12640.2301 1-4 EEL = 163060.0490 VDWAALS = 88082.4921 EELEC = -1234689.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 44830.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702996.8943 EKtot = 193622.3899 EPtot = -896619.2842 BOND = 10010.4225 ANGLE = 26732.2908 DIHED = 37957.2283 1-4 NB = 12563.6468 1-4 EEL = 163061.6996 VDWAALS = 87937.3650 EELEC = -1234881.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 44831.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702999.4086 EKtot = 194134.3284 EPtot = -897133.7371 BOND = 9979.8134 ANGLE = 26401.3174 DIHED = 37961.9222 1-4 NB = 12543.5071 1-4 EEL = 163239.0313 VDWAALS = 88338.3412 EELEC = -1235597.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 44832.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702999.8561 EKtot = 193668.8596 EPtot = -896668.7157 BOND = 10017.3363 ANGLE = 26472.7636 DIHED = 37932.8413 1-4 NB = 12673.0262 1-4 EEL = 163108.6999 VDWAALS = 87815.1282 EELEC = -1234688.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 44833.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703000.6195 EKtot = 193830.4898 EPtot = -896831.1093 BOND = 9980.8386 ANGLE = 26359.9288 DIHED = 37959.5064 1-4 NB = 12692.7042 1-4 EEL = 163198.0723 VDWAALS = 88272.1768 EELEC = -1235294.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 44834.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -703002.3705 EKtot = 194070.8867 EPtot = -897073.2571 BOND = 9930.7228 ANGLE = 26290.1728 DIHED = 37950.6094 1-4 NB = 12643.4184 1-4 EEL = 163206.0881 VDWAALS = 88140.7532 EELEC = -1235235.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 44835.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702999.9601 EKtot = 193600.1903 EPtot = -896600.1503 BOND = 10057.1695 ANGLE = 26619.3006 DIHED = 37928.9861 1-4 NB = 12694.9421 1-4 EEL = 163184.9558 VDWAALS = 88033.9487 EELEC = -1235119.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 44836.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703000.0925 EKtot = 193760.4389 EPtot = -896760.5315 BOND = 10049.2936 ANGLE = 26462.1756 DIHED = 38062.8176 1-4 NB = 12601.6364 1-4 EEL = 163125.4808 VDWAALS = 87991.7454 EELEC = -1235053.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 44837.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703000.8007 EKtot = 193481.0409 EPtot = -896481.8416 BOND = 10012.0022 ANGLE = 26505.0570 DIHED = 38047.1097 1-4 NB = 12583.0960 1-4 EEL = 163036.3507 VDWAALS = 88579.8368 EELEC = -1235245.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 44838.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702995.9215 EKtot = 193404.6041 EPtot = -896400.5256 BOND = 10094.0527 ANGLE = 26353.5748 DIHED = 37962.5899 1-4 NB = 12610.4131 1-4 EEL = 162959.7267 VDWAALS = 87474.2963 EELEC = -1233855.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 44839.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703000.8416 EKtot = 193944.8756 EPtot = -896945.7172 BOND = 9948.0665 ANGLE = 26258.0940 DIHED = 37945.7409 1-4 NB = 12720.6334 1-4 EEL = 163066.8472 VDWAALS = 88372.6589 EELEC = -1235257.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 44840.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702999.2471 EKtot = 193791.7770 EPtot = -896791.0241 BOND = 10017.6845 ANGLE = 26275.1776 DIHED = 37961.4640 1-4 NB = 12546.7645 1-4 EEL = 162962.5764 VDWAALS = 87346.2838 EELEC = -1233900.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 44841.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703001.9798 EKtot = 193447.6145 EPtot = -896449.5943 BOND = 9983.2148 ANGLE = 26292.7038 DIHED = 37978.4561 1-4 NB = 12632.4704 1-4 EEL = 163112.0910 VDWAALS = 87765.4040 EELEC = -1234213.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 44842.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703002.3630 EKtot = 193658.1023 EPtot = -896660.4653 BOND = 9954.5304 ANGLE = 26286.3798 DIHED = 37902.0009 1-4 NB = 12655.4923 1-4 EEL = 163079.5768 VDWAALS = 87890.2065 EELEC = -1234428.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 44843.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703002.3320 EKtot = 193399.3002 EPtot = -896401.6321 BOND = 10024.5920 ANGLE = 26471.6136 DIHED = 37910.3221 1-4 NB = 12597.6920 1-4 EEL = 162946.8965 VDWAALS = 87750.0986 EELEC = -1234102.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 44844.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -702997.7560 EKtot = 193221.9934 EPtot = -896219.7494 BOND = 10091.2359 ANGLE = 26506.3465 DIHED = 38050.8722 1-4 NB = 12601.1933 1-4 EEL = 163244.4474 VDWAALS = 87239.2474 EELEC = -1233953.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 44845.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702998.1686 EKtot = 193437.7292 EPtot = -896435.8978 BOND = 10029.7862 ANGLE = 26318.4773 DIHED = 37911.2462 1-4 NB = 12653.8873 1-4 EEL = 163119.2298 VDWAALS = 87363.0792 EELEC = -1233831.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 44846.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -702995.7737 EKtot = 193109.7116 EPtot = -896105.4853 BOND = 9870.4253 ANGLE = 26502.9532 DIHED = 38054.8679 1-4 NB = 12639.5017 1-4 EEL = 163026.6178 VDWAALS = 88007.0576 EELEC = -1234206.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 44847.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703000.4017 EKtot = 193457.6175 EPtot = -896458.0192 BOND = 9968.4657 ANGLE = 26196.7853 DIHED = 37881.5614 1-4 NB = 12534.8032 1-4 EEL = 162955.1395 VDWAALS = 87559.5097 EELEC = -1233554.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 44848.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703000.9001 EKtot = 193490.8302 EPtot = -896491.7303 BOND = 9784.9908 ANGLE = 26388.7931 DIHED = 38010.7105 1-4 NB = 12611.8308 1-4 EEL = 163071.8664 VDWAALS = 87868.7346 EELEC = -1234228.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 44849.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702995.6883 EKtot = 193449.0690 EPtot = -896444.7573 BOND = 9885.1174 ANGLE = 26513.5220 DIHED = 37909.4534 1-4 NB = 12621.2804 1-4 EEL = 163139.1023 VDWAALS = 88376.5688 EELEC = -1234889.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 44850.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702997.7083 EKtot = 193687.5447 EPtot = -896685.2530 BOND = 9980.4462 ANGLE = 26279.3493 DIHED = 38064.8824 1-4 NB = 12615.2859 1-4 EEL = 163084.6132 VDWAALS = 87664.2953 EELEC = -1234374.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 44851.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702999.7341 EKtot = 193516.2527 EPtot = -896515.9868 BOND = 9918.7940 ANGLE = 26298.8662 DIHED = 37947.6276 1-4 NB = 12682.5809 1-4 EEL = 163130.5123 VDWAALS = 88168.2577 EELEC = -1234662.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 44852.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -702998.8901 EKtot = 193144.6888 EPtot = -896143.5789 BOND = 9962.4850 ANGLE = 26541.6534 DIHED = 37952.2639 1-4 NB = 12623.9206 1-4 EEL = 163011.0043 VDWAALS = 87787.5008 EELEC = -1234022.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 44853.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -703003.5839 EKtot = 194184.6148 EPtot = -897188.1987 BOND = 9957.1907 ANGLE = 26474.3345 DIHED = 37912.8804 1-4 NB = 12576.5879 1-4 EEL = 163033.1860 VDWAALS = 86987.4933 EELEC = -1234129.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 44854.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702998.2003 EKtot = 193420.2189 EPtot = -896418.4192 BOND = 9965.3784 ANGLE = 26371.8172 DIHED = 37988.7031 1-4 NB = 12622.0054 1-4 EEL = 163156.0438 VDWAALS = 87994.2951 EELEC = -1234516.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 44855.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703000.1124 EKtot = 194091.1839 EPtot = -897091.2963 BOND = 9953.5398 ANGLE = 26210.6282 DIHED = 37936.0286 1-4 NB = 12644.1259 1-4 EEL = 163423.2356 VDWAALS = 88616.0790 EELEC = -1235874.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 44856.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702998.0679 EKtot = 193224.0091 EPtot = -896222.0770 BOND = 9862.4250 ANGLE = 26356.4797 DIHED = 38003.6523 1-4 NB = 12616.4136 1-4 EEL = 163107.1283 VDWAALS = 88485.9087 EELEC = -1234654.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 44857.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702996.9571 EKtot = 193599.1162 EPtot = -896596.0732 BOND = 9949.4099 ANGLE = 26245.0069 DIHED = 37936.3913 1-4 NB = 12660.6262 1-4 EEL = 163210.9478 VDWAALS = 88270.9780 EELEC = -1234869.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 44858.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702997.6329 EKtot = 194006.3902 EPtot = -897004.0231 BOND = 9965.8054 ANGLE = 26281.8788 DIHED = 37931.0893 1-4 NB = 12618.4011 1-4 EEL = 163148.1358 VDWAALS = 87824.8381 EELEC = -1234774.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 44859.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703000.6309 EKtot = 193324.0243 EPtot = -896324.6552 BOND = 10088.0330 ANGLE = 26207.4173 DIHED = 38047.2828 1-4 NB = 12497.5045 1-4 EEL = 162881.2098 VDWAALS = 87814.7170 EELEC = -1233860.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 44860.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703002.8857 EKtot = 193936.2624 EPtot = -896939.1481 BOND = 9892.6457 ANGLE = 26171.6894 DIHED = 37986.3372 1-4 NB = 12653.0760 1-4 EEL = 163246.5815 VDWAALS = 87907.5672 EELEC = -1234797.0452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 44861.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702994.9872 EKtot = 193585.8193 EPtot = -896580.8064 BOND = 9974.9694 ANGLE = 26061.0755 DIHED = 37944.6612 1-4 NB = 12589.6220 1-4 EEL = 162826.4110 VDWAALS = 88148.3603 EELEC = -1234125.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 44862.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703003.0568 EKtot = 193724.8961 EPtot = -896727.9529 BOND = 9911.6000 ANGLE = 25999.2085 DIHED = 37911.6618 1-4 NB = 12655.1408 1-4 EEL = 163134.3627 VDWAALS = 88085.5684 EELEC = -1234425.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 44863.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703001.3557 EKtot = 193776.8894 EPtot = -896778.2451 BOND = 9797.8045 ANGLE = 26098.1191 DIHED = 37987.8099 1-4 NB = 12615.6787 1-4 EEL = 163186.6228 VDWAALS = 87040.7105 EELEC = -1233504.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 44864.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703000.1910 EKtot = 193644.7662 EPtot = -896644.9572 BOND = 10042.6211 ANGLE = 26133.8437 DIHED = 37941.0946 1-4 NB = 12719.1692 1-4 EEL = 163185.9972 VDWAALS = 88865.6732 EELEC = -1235533.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 44865.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702997.2671 EKtot = 193800.8145 EPtot = -896798.0816 BOND = 9825.8190 ANGLE = 26497.3825 DIHED = 38003.3871 1-4 NB = 12545.1831 1-4 EEL = 163118.5487 VDWAALS = 88225.6497 EELEC = -1235014.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 44866.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702996.1791 EKtot = 193560.0333 EPtot = -896556.2124 BOND = 9997.4911 ANGLE = 26399.1571 DIHED = 37933.6141 1-4 NB = 12620.8656 1-4 EEL = 163056.3930 VDWAALS = 87841.0026 EELEC = -1234404.7360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 44867.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702995.6827 EKtot = 194196.4490 EPtot = -897192.1316 BOND = 9825.2064 ANGLE = 26453.8518 DIHED = 37861.6772 1-4 NB = 12579.4143 1-4 EEL = 163109.8230 VDWAALS = 87995.0587 EELEC = -1235017.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 44868.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703000.0036 EKtot = 193685.2811 EPtot = -896685.2847 BOND = 10012.1111 ANGLE = 26267.0171 DIHED = 38044.5476 1-4 NB = 12597.3469 1-4 EEL = 162899.6243 VDWAALS = 88858.8432 EELEC = -1235364.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 44869.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702997.8732 EKtot = 193717.6674 EPtot = -896715.5406 BOND = 9721.2328 ANGLE = 26442.9128 DIHED = 37964.1801 1-4 NB = 12680.2824 1-4 EEL = 163059.3483 VDWAALS = 87878.3927 EELEC = -1234461.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 44870.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702997.4578 EKtot = 193642.4386 EPtot = -896639.8964 BOND = 9996.7058 ANGLE = 26402.4978 DIHED = 37954.7563 1-4 NB = 12611.0139 1-4 EEL = 162833.2185 VDWAALS = 88358.4461 EELEC = -1234796.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 44871.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702995.7424 EKtot = 193462.1767 EPtot = -896457.9190 BOND = 9933.3588 ANGLE = 26130.4761 DIHED = 38080.8260 1-4 NB = 12566.9870 1-4 EEL = 163162.6740 VDWAALS = 89161.8960 EELEC = -1235494.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 44872.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702995.0321 EKtot = 194100.8961 EPtot = -897095.9283 BOND = 9956.7659 ANGLE = 26042.0645 DIHED = 37862.3522 1-4 NB = 12620.2994 1-4 EEL = 163211.7908 VDWAALS = 87496.4546 EELEC = -1234285.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 44873.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702999.8840 EKtot = 193643.5379 EPtot = -896643.4219 BOND = 10051.4768 ANGLE = 25998.9073 DIHED = 37936.0313 1-4 NB = 12553.9934 1-4 EEL = 162967.0326 VDWAALS = 88509.2418 EELEC = -1234660.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 44874.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703003.4077 EKtot = 193960.4481 EPtot = -896963.8559 BOND = 9774.8314 ANGLE = 26003.8226 DIHED = 37957.2826 1-4 NB = 12623.7099 1-4 EEL = 163180.5178 VDWAALS = 87582.6444 EELEC = -1234086.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 44875.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703000.3510 EKtot = 193651.4039 EPtot = -896651.7549 BOND = 9859.7332 ANGLE = 26052.2017 DIHED = 37907.1355 1-4 NB = 12585.4594 1-4 EEL = 163189.6570 VDWAALS = 88281.5333 EELEC = -1234527.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 44876.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702997.0935 EKtot = 193570.0553 EPtot = -896567.1488 BOND = 9820.0334 ANGLE = 26078.8698 DIHED = 37909.5370 1-4 NB = 12621.5848 1-4 EEL = 163153.2848 VDWAALS = 88232.9829 EELEC = -1234383.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 44877.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702998.0021 EKtot = 193316.6725 EPtot = -896314.6746 BOND = 9845.5386 ANGLE = 26216.0498 DIHED = 37972.9055 1-4 NB = 12589.0202 1-4 EEL = 162933.3621 VDWAALS = 87129.8246 EELEC = -1233001.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 44878.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703000.6090 EKtot = 193774.0543 EPtot = -896774.6633 BOND = 10021.3995 ANGLE = 26056.5570 DIHED = 37946.9904 1-4 NB = 12671.8999 1-4 EEL = 163023.1475 VDWAALS = 87914.4455 EELEC = -1234409.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 44879.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703001.1195 EKtot = 194063.3543 EPtot = -897064.4738 BOND = 9826.6610 ANGLE = 26250.8778 DIHED = 37977.4562 1-4 NB = 12644.7240 1-4 EEL = 163247.9037 VDWAALS = 88471.9180 EELEC = -1235484.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 44880.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702997.8415 EKtot = 193411.6658 EPtot = -896409.5073 BOND = 9828.3977 ANGLE = 26139.8941 DIHED = 37990.7220 1-4 NB = 12624.9605 1-4 EEL = 163195.9944 VDWAALS = 87653.1967 EELEC = -1233842.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 44881.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702996.1403 EKtot = 193982.2243 EPtot = -896978.3645 BOND = 9898.5182 ANGLE = 26193.4685 DIHED = 37971.8696 1-4 NB = 12605.6062 1-4 EEL = 163194.8648 VDWAALS = 88120.9181 EELEC = -1234963.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 44882.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703001.6076 EKtot = 193591.2914 EPtot = -896592.8990 BOND = 9888.3205 ANGLE = 26270.6343 DIHED = 37892.9517 1-4 NB = 12633.5883 1-4 EEL = 163053.8449 VDWAALS = 88014.5819 EELEC = -1234346.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 44883.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703001.7978 EKtot = 193701.8114 EPtot = -896703.6093 BOND = 9953.5812 ANGLE = 26136.9036 DIHED = 37937.8950 1-4 NB = 12538.0042 1-4 EEL = 162881.0441 VDWAALS = 87599.2715 EELEC = -1233750.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 44884.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703001.7350 EKtot = 193372.0691 EPtot = -896373.8042 BOND = 9927.4773 ANGLE = 26196.2147 DIHED = 37920.8606 1-4 NB = 12641.8729 1-4 EEL = 163178.1973 VDWAALS = 87215.8220 EELEC = -1233454.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 44885.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702999.0108 EKtot = 193723.2589 EPtot = -896722.2697 BOND = 9853.1607 ANGLE = 26255.4094 DIHED = 37872.0804 1-4 NB = 12572.4293 1-4 EEL = 163151.7760 VDWAALS = 87853.0083 EELEC = -1234280.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 44886.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703000.2718 EKtot = 193561.0239 EPtot = -896561.2958 BOND = 9765.7716 ANGLE = 26334.6599 DIHED = 37879.3353 1-4 NB = 12657.6240 1-4 EEL = 163244.8067 VDWAALS = 88274.6835 EELEC = -1234718.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 44887.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702996.8389 EKtot = 193604.1978 EPtot = -896601.0367 BOND = 9851.0090 ANGLE = 26490.3375 DIHED = 37930.1821 1-4 NB = 12691.3440 1-4 EEL = 163262.0697 VDWAALS = 87149.4707 EELEC = -1233975.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 44888.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702999.7936 EKtot = 194063.6672 EPtot = -897063.4608 BOND = 10061.7020 ANGLE = 26162.6601 DIHED = 37955.5241 1-4 NB = 12482.8262 1-4 EEL = 163045.8399 VDWAALS = 88215.9320 EELEC = -1234987.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 44889.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702997.6316 EKtot = 193765.0745 EPtot = -896762.7061 BOND = 9957.0561 ANGLE = 26166.6258 DIHED = 37931.0872 1-4 NB = 12667.0102 1-4 EEL = 163065.2589 VDWAALS = 88016.8186 EELEC = -1234566.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 44890.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703000.6608 EKtot = 193480.1731 EPtot = -896480.8339 BOND = 9848.9438 ANGLE = 26261.8094 DIHED = 38039.2672 1-4 NB = 12585.4533 1-4 EEL = 163034.6796 VDWAALS = 87941.2861 EELEC = -1234192.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 44891.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702998.1816 EKtot = 193644.8862 EPtot = -896643.0678 BOND = 9730.6242 ANGLE = 26163.3053 DIHED = 37964.2350 1-4 NB = 12702.4859 1-4 EEL = 163275.7767 VDWAALS = 88007.1771 EELEC = -1234486.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 44892.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702995.9442 EKtot = 193752.2729 EPtot = -896748.2170 BOND = 9800.6198 ANGLE = 26133.7427 DIHED = 37915.3044 1-4 NB = 12596.2358 1-4 EEL = 163224.1217 VDWAALS = 88063.5558 EELEC = -1234481.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 44893.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -702997.1351 EKtot = 192962.0719 EPtot = -895959.2070 BOND = 9848.4617 ANGLE = 26098.8709 DIHED = 37987.5126 1-4 NB = 12601.4137 1-4 EEL = 163214.7962 VDWAALS = 87968.8409 EELEC = -1233679.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 44894.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703000.0743 EKtot = 193598.5982 EPtot = -896598.6725 BOND = 9924.6491 ANGLE = 26112.2729 DIHED = 37894.2579 1-4 NB = 12630.8487 1-4 EEL = 163199.0659 VDWAALS = 88471.9073 EELEC = -1234831.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 44895.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702996.5645 EKtot = 193693.3213 EPtot = -896689.8858 BOND = 9951.0783 ANGLE = 26277.7369 DIHED = 37880.7782 1-4 NB = 12564.6537 1-4 EEL = 163261.5416 VDWAALS = 88214.2162 EELEC = -1234839.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 44896.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702998.7666 EKtot = 193575.7289 EPtot = -896574.4955 BOND = 9844.3032 ANGLE = 26064.0189 DIHED = 37937.5396 1-4 NB = 12647.8326 1-4 EEL = 163104.5435 VDWAALS = 87225.5526 EELEC = -1233398.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 44897.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702998.2535 EKtot = 193959.0274 EPtot = -896957.2810 BOND = 9890.1331 ANGLE = 26020.7940 DIHED = 37944.4609 1-4 NB = 12630.6166 1-4 EEL = 163246.5289 VDWAALS = 87958.6694 EELEC = -1234648.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 44898.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702998.1506 EKtot = 193562.6534 EPtot = -896560.8040 BOND = 9838.3075 ANGLE = 26074.2029 DIHED = 37946.1517 1-4 NB = 12553.9550 1-4 EEL = 163367.3902 VDWAALS = 87584.0966 EELEC = -1233924.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 44899.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703000.2291 EKtot = 193601.5310 EPtot = -896601.7601 BOND = 9833.5706 ANGLE = 26348.6854 DIHED = 37937.4038 1-4 NB = 12584.1722 1-4 EEL = 163161.3620 VDWAALS = 87991.1774 EELEC = -1234458.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 44900.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.5789 EKtot = 193623.8388 EPtot = -896622.4178 BOND = 9963.5532 ANGLE = 26294.3507 DIHED = 37925.0237 1-4 NB = 12608.2821 1-4 EEL = 163129.1911 VDWAALS = 87382.7446 EELEC = -1233925.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 44901.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703000.7140 EKtot = 193822.7805 EPtot = -896823.4944 BOND = 9828.4898 ANGLE = 26518.4066 DIHED = 37877.9484 1-4 NB = 12603.0498 1-4 EEL = 163004.8655 VDWAALS = 87430.5308 EELEC = -1234086.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 44902.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.7671 EKtot = 193753.9129 EPtot = -896748.6800 BOND = 9983.0076 ANGLE = 26303.1413 DIHED = 37935.9456 1-4 NB = 12605.8109 1-4 EEL = 163072.5990 VDWAALS = 87411.9674 EELEC = -1234061.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 44903.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -703000.9947 EKtot = 193344.3416 EPtot = -896345.3363 BOND = 9951.7557 ANGLE = 26320.8188 DIHED = 37960.1810 1-4 NB = 12549.1366 1-4 EEL = 163243.2768 VDWAALS = 87175.4938 EELEC = -1233545.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 44904.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702999.9695 EKtot = 194159.8883 EPtot = -897159.8578 BOND = 9802.4944 ANGLE = 26080.0047 DIHED = 37901.4411 1-4 NB = 12598.3112 1-4 EEL = 163223.4737 VDWAALS = 88008.3030 EELEC = -1234773.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 44905.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703000.4302 EKtot = 193869.8913 EPtot = -896870.3215 BOND = 9996.3059 ANGLE = 25999.7886 DIHED = 37839.9652 1-4 NB = 12701.8409 1-4 EEL = 163179.4180 VDWAALS = 87208.4755 EELEC = -1233796.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 44906.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703000.3639 EKtot = 193503.8785 EPtot = -896504.2424 BOND = 9983.4991 ANGLE = 26121.5816 DIHED = 38078.1372 1-4 NB = 12568.2812 1-4 EEL = 163043.7975 VDWAALS = 87281.3753 EELEC = -1233580.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 44907.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703002.2343 EKtot = 193602.6839 EPtot = -896604.9182 BOND = 9889.9248 ANGLE = 26094.4963 DIHED = 37919.8462 1-4 NB = 12642.4579 1-4 EEL = 163219.2327 VDWAALS = 87923.9530 EELEC = -1234294.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 44908.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702995.3022 EKtot = 193629.6789 EPtot = -896624.9811 BOND = 9977.5491 ANGLE = 25967.6897 DIHED = 37944.1382 1-4 NB = 12684.7063 1-4 EEL = 163185.4524 VDWAALS = 88140.2203 EELEC = -1234524.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 44909.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -703001.5814 EKtot = 194243.7596 EPtot = -897245.3410 BOND = 9936.1543 ANGLE = 26068.8361 DIHED = 37934.7088 1-4 NB = 12603.4213 1-4 EEL = 163046.8316 VDWAALS = 87489.9043 EELEC = -1234325.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 44910.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702997.6035 EKtot = 193789.5825 EPtot = -896787.1859 BOND = 9942.1785 ANGLE = 26191.6706 DIHED = 38016.5221 1-4 NB = 12599.7395 1-4 EEL = 163057.5710 VDWAALS = 87772.4074 EELEC = -1234367.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 44911.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702997.1460 EKtot = 193285.2000 EPtot = -896282.3460 BOND = 9857.8420 ANGLE = 26155.0814 DIHED = 37947.3679 1-4 NB = 12622.4508 1-4 EEL = 163230.5730 VDWAALS = 88479.8720 EELEC = -1234575.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 44912.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702999.2550 EKtot = 193583.6155 EPtot = -896582.8705 BOND = 9879.2133 ANGLE = 26189.9404 DIHED = 37940.3758 1-4 NB = 12653.9094 1-4 EEL = 163269.8968 VDWAALS = 87976.2366 EELEC = -1234492.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 44913.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702995.9194 EKtot = 193459.7971 EPtot = -896455.7165 BOND = 10016.5400 ANGLE = 26384.3600 DIHED = 37934.3881 1-4 NB = 12647.0513 1-4 EEL = 163126.8713 VDWAALS = 88460.1986 EELEC = -1235025.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 44914.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703001.9353 EKtot = 193349.5904 EPtot = -896351.5257 BOND = 10056.9770 ANGLE = 26207.7222 DIHED = 37980.6362 1-4 NB = 12579.9178 1-4 EEL = 163087.2908 VDWAALS = 87790.5394 EELEC = -1234054.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 44915.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703002.4663 EKtot = 193603.2109 EPtot = -896605.6772 BOND = 9779.9761 ANGLE = 26300.1950 DIHED = 37926.6238 1-4 NB = 12666.0303 1-4 EEL = 163126.0196 VDWAALS = 87764.8676 EELEC = -1234169.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 44916.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703002.9748 EKtot = 193572.4940 EPtot = -896575.4688 BOND = 9816.4991 ANGLE = 26139.3416 DIHED = 38021.9356 1-4 NB = 12664.8327 1-4 EEL = 163160.9018 VDWAALS = 87513.9165 EELEC = -1233892.8962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 44917.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703000.8265 EKtot = 193749.9077 EPtot = -896750.7342 BOND = 9977.9978 ANGLE = 26161.7604 DIHED = 37932.3198 1-4 NB = 12594.3871 1-4 EEL = 163261.3828 VDWAALS = 87960.4238 EELEC = -1234639.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 44918.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703000.3905 EKtot = 193638.2182 EPtot = -896638.6087 BOND = 9750.4433 ANGLE = 26289.8685 DIHED = 37866.3389 1-4 NB = 12669.9233 1-4 EEL = 163251.8447 VDWAALS = 88270.3650 EELEC = -1234737.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 44919.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703001.6138 EKtot = 193903.9092 EPtot = -896905.5230 BOND = 9938.4241 ANGLE = 26152.8642 DIHED = 37950.0445 1-4 NB = 12661.2008 1-4 EEL = 163075.9070 VDWAALS = 87480.2517 EELEC = -1234164.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 44920.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -703001.1314 EKtot = 194313.4954 EPtot = -897314.6269 BOND = 9864.1241 ANGLE = 26256.1662 DIHED = 37949.6863 1-4 NB = 12628.3741 1-4 EEL = 163063.5715 VDWAALS = 87845.0019 EELEC = -1234921.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 44921.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703000.6923 EKtot = 194101.1655 EPtot = -897101.8578 BOND = 9870.1522 ANGLE = 26192.1708 DIHED = 37969.2100 1-4 NB = 12621.0291 1-4 EEL = 163165.0192 VDWAALS = 88174.6970 EELEC = -1235094.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 44922.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703000.3530 EKtot = 193549.9631 EPtot = -896550.3161 BOND = 9803.5311 ANGLE = 26189.7133 DIHED = 38060.4358 1-4 NB = 12688.6442 1-4 EEL = 163459.2214 VDWAALS = 87125.7870 EELEC = -1233877.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 44923.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702998.9459 EKtot = 193584.6293 EPtot = -896583.5752 BOND = 10018.8500 ANGLE = 26319.9426 DIHED = 38072.8341 1-4 NB = 12653.1916 1-4 EEL = 163289.8557 VDWAALS = 87970.9709 EELEC = -1234909.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 44924.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703000.9788 EKtot = 193441.8796 EPtot = -896442.8584 BOND = 9917.2969 ANGLE = 26381.4416 DIHED = 38031.3877 1-4 NB = 12654.9238 1-4 EEL = 163040.5635 VDWAALS = 86879.7180 EELEC = -1233348.1900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 44925.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703001.3990 EKtot = 193459.7764 EPtot = -896461.1754 BOND = 9952.6031 ANGLE = 26190.9520 DIHED = 37926.7737 1-4 NB = 12644.8879 1-4 EEL = 163028.0047 VDWAALS = 88510.7108 EELEC = -1234715.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 44926.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702997.1693 EKtot = 193780.4992 EPtot = -896777.6686 BOND = 9923.3317 ANGLE = 26305.0220 DIHED = 37918.7774 1-4 NB = 12690.9516 1-4 EEL = 163106.1041 VDWAALS = 88158.6905 EELEC = -1234880.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 44927.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702998.1791 EKtot = 193868.9730 EPtot = -896867.1521 BOND = 9909.6419 ANGLE = 26366.9862 DIHED = 38062.2970 1-4 NB = 12595.6327 1-4 EEL = 162830.1374 VDWAALS = 88538.0419 EELEC = -1235169.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 44928.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703001.3677 EKtot = 193274.2377 EPtot = -896275.6054 BOND = 9909.3943 ANGLE = 26351.7784 DIHED = 38031.2296 1-4 NB = 12587.0335 1-4 EEL = 162973.2432 VDWAALS = 88642.9598 EELEC = -1234771.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 44929.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702999.8610 EKtot = 194097.8110 EPtot = -897097.6720 BOND = 9912.2732 ANGLE = 26534.4682 DIHED = 37997.9667 1-4 NB = 12614.7797 1-4 EEL = 163057.8039 VDWAALS = 87712.4920 EELEC = -1234927.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 44930.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -703002.1243 EKtot = 194367.7275 EPtot = -897369.8518 BOND = 9963.5378 ANGLE = 26081.5827 DIHED = 38033.8865 1-4 NB = 12592.9005 1-4 EEL = 163020.7088 VDWAALS = 88300.2342 EELEC = -1235362.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 44931.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702999.6081 EKtot = 194168.2463 EPtot = -897167.8545 BOND = 9933.6979 ANGLE = 26248.3243 DIHED = 38070.9042 1-4 NB = 12612.8417 1-4 EEL = 162886.5754 VDWAALS = 88067.1571 EELEC = -1234987.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 44932.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702999.7253 EKtot = 193845.4625 EPtot = -896845.1878 BOND = 9994.8803 ANGLE = 26160.7493 DIHED = 37909.0045 1-4 NB = 12606.6969 1-4 EEL = 163109.5789 VDWAALS = 88027.6048 EELEC = -1234653.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 44933.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702999.3420 EKtot = 193715.4109 EPtot = -896714.7529 BOND = 9905.0265 ANGLE = 26184.3234 DIHED = 37925.7734 1-4 NB = 12591.9516 1-4 EEL = 163123.3373 VDWAALS = 87897.0110 EELEC = -1234342.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 44934.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702999.6023 EKtot = 193729.7191 EPtot = -896729.3215 BOND = 9980.3064 ANGLE = 26416.9284 DIHED = 37944.8679 1-4 NB = 12547.7615 1-4 EEL = 162979.3552 VDWAALS = 89135.4332 EELEC = -1235733.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 44935.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -703002.7458 EKtot = 194143.5269 EPtot = -897146.2727 BOND = 9837.4021 ANGLE = 26019.8572 DIHED = 38043.1216 1-4 NB = 12559.8823 1-4 EEL = 163096.4943 VDWAALS = 87794.8808 EELEC = -1234497.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 44936.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703000.9879 EKtot = 193855.1297 EPtot = -896856.1176 BOND = 10052.1416 ANGLE = 26268.2286 DIHED = 38023.4813 1-4 NB = 12681.9866 1-4 EEL = 163027.5877 VDWAALS = 88355.9489 EELEC = -1235265.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 44937.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703002.9035 EKtot = 193596.6882 EPtot = -896599.5917 BOND = 9979.3104 ANGLE = 26234.0428 DIHED = 37918.0683 1-4 NB = 12644.3117 1-4 EEL = 163174.7186 VDWAALS = 87415.6365 EELEC = -1233965.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 44938.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703001.3469 EKtot = 193993.0587 EPtot = -896994.4056 BOND = 10005.9744 ANGLE = 26114.5207 DIHED = 37994.9757 1-4 NB = 12603.6870 1-4 EEL = 162991.5229 VDWAALS = 87607.6079 EELEC = -1234312.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 44939.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703003.1837 EKtot = 193991.8127 EPtot = -896994.9963 BOND = 10016.6447 ANGLE = 26070.8562 DIHED = 37917.3980 1-4 NB = 12642.1173 1-4 EEL = 163265.2279 VDWAALS = 88017.0677 EELEC = -1234924.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 44940.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702999.4641 EKtot = 193619.1686 EPtot = -896618.6327 BOND = 10021.2137 ANGLE = 26295.2858 DIHED = 37995.7932 1-4 NB = 12637.7994 1-4 EEL = 163286.3742 VDWAALS = 88427.5906 EELEC = -1235282.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 44941.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702999.4256 EKtot = 193714.1677 EPtot = -896713.5933 BOND = 9909.7734 ANGLE = 26249.5985 DIHED = 38037.3002 1-4 NB = 12705.1912 1-4 EEL = 163024.4991 VDWAALS = 87884.2170 EELEC = -1234524.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 44942.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702999.6421 EKtot = 193546.0465 EPtot = -896545.6887 BOND = 10076.0593 ANGLE = 26221.6089 DIHED = 38008.4671 1-4 NB = 12560.0816 1-4 EEL = 163244.6081 VDWAALS = 87288.9433 EELEC = -1233945.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 44943.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -702995.7943 EKtot = 193023.4736 EPtot = -896019.2680 BOND = 10024.6862 ANGLE = 26361.4845 DIHED = 37921.2616 1-4 NB = 12670.5625 1-4 EEL = 163084.1483 VDWAALS = 87548.6554 EELEC = -1233630.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 44944.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703002.7959 EKtot = 193643.6738 EPtot = -896646.4697 BOND = 9966.8477 ANGLE = 26206.9193 DIHED = 38005.0770 1-4 NB = 12528.3803 1-4 EEL = 162832.8121 VDWAALS = 87914.0278 EELEC = -1234100.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 44945.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702998.4539 EKtot = 193432.8140 EPtot = -896431.2680 BOND = 10010.9434 ANGLE = 26219.6562 DIHED = 38017.8659 1-4 NB = 12539.1887 1-4 EEL = 162964.9429 VDWAALS = 88017.5740 EELEC = -1234201.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 44946.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -703000.2553 EKtot = 192980.9019 EPtot = -895981.1572 BOND = 9808.9697 ANGLE = 26423.6158 DIHED = 38026.0627 1-4 NB = 12594.5167 1-4 EEL = 163102.5233 VDWAALS = 89076.6689 EELEC = -1235013.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 44947.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703000.6140 EKtot = 193758.0637 EPtot = -896758.6776 BOND = 9753.7878 ANGLE = 26364.6589 DIHED = 37997.1356 1-4 NB = 12707.1377 1-4 EEL = 163112.0476 VDWAALS = 88120.4733 EELEC = -1234813.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 44948.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -703003.1918 EKtot = 194204.1002 EPtot = -897207.2919 BOND = 9908.5342 ANGLE = 26211.4149 DIHED = 37995.6912 1-4 NB = 12653.5254 1-4 EEL = 163010.7845 VDWAALS = 87423.6471 EELEC = -1234410.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 44949.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702999.7331 EKtot = 193613.3563 EPtot = -896613.0894 BOND = 9864.5093 ANGLE = 26207.0058 DIHED = 38026.5834 1-4 NB = 12592.8123 1-4 EEL = 163135.5003 VDWAALS = 88023.5198 EELEC = -1234463.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 44950.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702999.6668 EKtot = 193967.9891 EPtot = -896967.6559 BOND = 10001.7410 ANGLE = 26052.9572 DIHED = 38045.1910 1-4 NB = 12564.7741 1-4 EEL = 163132.1604 VDWAALS = 87475.8830 EELEC = -1234240.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 44951.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702998.9932 EKtot = 193806.5386 EPtot = -896805.5319 BOND = 9850.3976 ANGLE = 26354.0496 DIHED = 37958.4779 1-4 NB = 12584.4399 1-4 EEL = 163095.0471 VDWAALS = 88271.5528 EELEC = -1234919.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 44952.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702998.1036 EKtot = 193730.4741 EPtot = -896728.5777 BOND = 9985.3153 ANGLE = 26227.4165 DIHED = 37940.0527 1-4 NB = 12573.0492 1-4 EEL = 162876.3127 VDWAALS = 88052.7625 EELEC = -1234383.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 44953.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702999.3376 EKtot = 193990.7953 EPtot = -896990.1329 BOND = 9978.3030 ANGLE = 26292.9816 DIHED = 38048.9341 1-4 NB = 12566.1055 1-4 EEL = 163005.2115 VDWAALS = 88091.0453 EELEC = -1234972.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 44954.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -703002.3465 EKtot = 194279.5045 EPtot = -897281.8510 BOND = 9881.1849 ANGLE = 26393.4535 DIHED = 37946.3853 1-4 NB = 12681.9169 1-4 EEL = 163048.6365 VDWAALS = 87701.3143 EELEC = -1234934.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 44955.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702998.4187 EKtot = 193430.8632 EPtot = -896429.2819 BOND = 9849.3315 ANGLE = 26333.8932 DIHED = 37927.1020 1-4 NB = 12647.3673 1-4 EEL = 163107.8625 VDWAALS = 87109.7014 EELEC = -1233404.5398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 44956.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703000.4296 EKtot = 193640.1074 EPtot = -896640.5370 BOND = 9873.9570 ANGLE = 26511.3116 DIHED = 37992.1864 1-4 NB = 12583.6745 1-4 EEL = 163095.5941 VDWAALS = 88101.1370 EELEC = -1234798.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 44957.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.2478 EKtot = 193621.4950 EPtot = -896619.7428 BOND = 9908.9812 ANGLE = 26227.9696 DIHED = 38066.4344 1-4 NB = 12610.7560 1-4 EEL = 163217.9741 VDWAALS = 87894.2823 EELEC = -1234546.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 44958.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702997.5254 EKtot = 193612.0239 EPtot = -896609.5493 BOND = 9902.4833 ANGLE = 26287.6405 DIHED = 38029.6124 1-4 NB = 12659.4421 1-4 EEL = 163201.6884 VDWAALS = 88553.5991 EELEC = -1235244.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 44959.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702997.6600 EKtot = 193846.9068 EPtot = -896844.5668 BOND = 10004.3461 ANGLE = 26181.0303 DIHED = 38023.2561 1-4 NB = 12569.2856 1-4 EEL = 162915.2808 VDWAALS = 87555.3520 EELEC = -1234093.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 44960.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703000.6500 EKtot = 193565.0196 EPtot = -896565.6696 BOND = 9942.1406 ANGLE = 26173.3596 DIHED = 38035.7779 1-4 NB = 12652.8585 1-4 EEL = 163082.6633 VDWAALS = 87805.9882 EELEC = -1234258.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 44961.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703002.4012 EKtot = 193941.7399 EPtot = -896944.1411 BOND = 9805.7804 ANGLE = 26151.4580 DIHED = 37963.2839 1-4 NB = 12722.1650 1-4 EEL = 163278.2273 VDWAALS = 88490.5000 EELEC = -1235355.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 44962.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703000.8379 EKtot = 193371.3716 EPtot = -896372.2095 BOND = 9933.1771 ANGLE = 26240.7279 DIHED = 37887.7517 1-4 NB = 12683.2712 1-4 EEL = 163220.4756 VDWAALS = 87788.3872 EELEC = -1234126.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 44963.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702996.9287 EKtot = 193449.4873 EPtot = -896446.4161 BOND = 9972.7970 ANGLE = 26134.8042 DIHED = 37924.5088 1-4 NB = 12630.5565 1-4 EEL = 163126.9248 VDWAALS = 87522.6954 EELEC = -1233758.7027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 44964.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703000.0502 EKtot = 194011.7769 EPtot = -897011.8271 BOND = 9810.7966 ANGLE = 26293.4066 DIHED = 37838.8553 1-4 NB = 12633.9194 1-4 EEL = 163190.0386 VDWAALS = 88182.7066 EELEC = -1234961.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 44965.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703001.9697 EKtot = 193782.1402 EPtot = -896784.1098 BOND = 9904.8355 ANGLE = 26379.4582 DIHED = 37923.8474 1-4 NB = 12542.2285 1-4 EEL = 162998.8318 VDWAALS = 88350.5085 EELEC = -1234883.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 44966.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702998.9881 EKtot = 193568.2656 EPtot = -896567.2537 BOND = 9909.2508 ANGLE = 26289.0547 DIHED = 38034.5224 1-4 NB = 12616.0968 1-4 EEL = 162974.8944 VDWAALS = 87697.6549 EELEC = -1234088.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 44967.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703001.4386 EKtot = 193968.5206 EPtot = -896969.9592 BOND = 9961.6829 ANGLE = 25878.8755 DIHED = 37901.6061 1-4 NB = 12624.7765 1-4 EEL = 163150.8890 VDWAALS = 87836.5971 EELEC = -1234324.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 44968.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703000.4451 EKtot = 193867.8756 EPtot = -896868.3207 BOND = 9879.3741 ANGLE = 26184.8682 DIHED = 38046.5895 1-4 NB = 12559.5586 1-4 EEL = 162899.1095 VDWAALS = 88676.8437 EELEC = -1235114.6644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 44969.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703002.2713 EKtot = 193784.5823 EPtot = -896786.8536 BOND = 9766.8503 ANGLE = 26092.0717 DIHED = 37922.9498 1-4 NB = 12721.6967 1-4 EEL = 163062.9172 VDWAALS = 88851.6405 EELEC = -1235204.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 44970.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703001.4446 EKtot = 193843.8838 EPtot = -896845.3284 BOND = 9920.9230 ANGLE = 26252.7624 DIHED = 37966.8573 1-4 NB = 12628.1863 1-4 EEL = 163016.2535 VDWAALS = 87698.8432 EELEC = -1234329.1541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 44971.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702995.5132 EKtot = 193674.1579 EPtot = -896669.6711 BOND = 9954.7981 ANGLE = 26220.7864 DIHED = 38017.5349 1-4 NB = 12643.2712 1-4 EEL = 163156.5023 VDWAALS = 87368.0353 EELEC = -1234030.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 44972.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702999.2691 EKtot = 193845.5949 EPtot = -896844.8640 BOND = 9923.9795 ANGLE = 26243.2710 DIHED = 37961.1718 1-4 NB = 12661.5762 1-4 EEL = 163301.8574 VDWAALS = 87892.1273 EELEC = -1234828.8472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 44973.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702999.6066 EKtot = 193784.2267 EPtot = -896783.8333 BOND = 10055.0253 ANGLE = 26087.8048 DIHED = 37981.3739 1-4 NB = 12636.9713 1-4 EEL = 162937.5950 VDWAALS = 87766.7979 EELEC = -1234249.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 44974.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702999.3729 EKtot = 194153.7888 EPtot = -897153.1616 BOND = 9684.0821 ANGLE = 26248.6277 DIHED = 38030.7204 1-4 NB = 12713.7871 1-4 EEL = 162981.8469 VDWAALS = 88146.7363 EELEC = -1234958.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 44975.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702995.1566 EKtot = 193427.6543 EPtot = -896422.8109 BOND = 9898.3402 ANGLE = 26264.7695 DIHED = 38003.4684 1-4 NB = 12634.4960 1-4 EEL = 163038.6170 VDWAALS = 87893.9985 EELEC = -1234156.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 44976.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702999.5005 EKtot = 193581.8778 EPtot = -896581.3782 BOND = 9931.9268 ANGLE = 26238.4368 DIHED = 37987.2250 1-4 NB = 12637.7809 1-4 EEL = 162921.6108 VDWAALS = 87686.6274 EELEC = -1233984.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 44977.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702998.0918 EKtot = 193402.6876 EPtot = -896400.7794 BOND = 10004.5769 ANGLE = 26152.3690 DIHED = 38077.3664 1-4 NB = 12676.6244 1-4 EEL = 162970.4621 VDWAALS = 87718.1850 EELEC = -1234000.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 44978.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702993.5845 EKtot = 193377.6309 EPtot = -896371.2154 BOND = 9856.2487 ANGLE = 26212.7174 DIHED = 38026.8323 1-4 NB = 12641.5015 1-4 EEL = 163216.0855 VDWAALS = 87628.2154 EELEC = -1233952.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 44979.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -703000.1508 EKtot = 194358.1075 EPtot = -897358.2583 BOND = 9733.3188 ANGLE = 26020.5996 DIHED = 37990.8796 1-4 NB = 12620.0600 1-4 EEL = 163116.4302 VDWAALS = 88049.8724 EELEC = -1234889.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 44980.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703001.1136 EKtot = 193644.6666 EPtot = -896645.7802 BOND = 9830.9697 ANGLE = 26126.5001 DIHED = 38002.5958 1-4 NB = 12662.8290 1-4 EEL = 163033.3429 VDWAALS = 87500.2779 EELEC = -1233802.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 44981.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703000.4121 EKtot = 193915.7765 EPtot = -896916.1886 BOND = 9666.2830 ANGLE = 26106.3561 DIHED = 38077.1906 1-4 NB = 12674.1370 1-4 EEL = 162970.9229 VDWAALS = 88720.5145 EELEC = -1235131.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 44982.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703001.4183 EKtot = 193633.1556 EPtot = -896634.5739 BOND = 9911.8114 ANGLE = 25819.6857 DIHED = 37968.1638 1-4 NB = 12620.6902 1-4 EEL = 163163.9424 VDWAALS = 88179.6222 EELEC = -1234298.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 44983.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702998.1257 EKtot = 193809.5206 EPtot = -896807.6463 BOND = 9849.4270 ANGLE = 26110.2560 DIHED = 37851.5881 1-4 NB = 12626.4618 1-4 EEL = 163159.1870 VDWAALS = 87827.4403 EELEC = -1234232.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 44984.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703000.1104 EKtot = 193787.7242 EPtot = -896787.8346 BOND = 9825.7008 ANGLE = 26187.1023 DIHED = 37926.7341 1-4 NB = 12594.0154 1-4 EEL = 162954.6884 VDWAALS = 87656.7011 EELEC = -1233932.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 44985.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702999.7957 EKtot = 193884.1503 EPtot = -896883.9460 BOND = 9937.8952 ANGLE = 25977.2320 DIHED = 37928.2813 1-4 NB = 12663.5715 1-4 EEL = 163206.0520 VDWAALS = 87917.8810 EELEC = -1234514.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 44986.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703002.1894 EKtot = 193849.8514 EPtot = -896852.0408 BOND = 9836.4278 ANGLE = 26225.9673 DIHED = 37967.3122 1-4 NB = 12623.8172 1-4 EEL = 163037.0820 VDWAALS = 88333.4252 EELEC = -1234876.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 44987.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702996.7591 EKtot = 193531.6176 EPtot = -896528.3766 BOND = 9990.3841 ANGLE = 26183.3868 DIHED = 37979.3493 1-4 NB = 12637.1486 1-4 EEL = 162858.4517 VDWAALS = 88070.9178 EELEC = -1234248.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 44988.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702999.5596 EKtot = 193721.7172 EPtot = -896721.2768 BOND = 9812.2902 ANGLE = 26022.5109 DIHED = 37987.7627 1-4 NB = 12634.3597 1-4 EEL = 163262.5403 VDWAALS = 87482.6577 EELEC = -1233923.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 44989.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702999.9380 EKtot = 193612.5576 EPtot = -896612.4956 BOND = 9912.5618 ANGLE = 26371.8937 DIHED = 37976.0352 1-4 NB = 12614.4241 1-4 EEL = 162953.3608 VDWAALS = 87539.0463 EELEC = -1233979.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 44990.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703005.5197 EKtot = 193829.1838 EPtot = -896834.7035 BOND = 9860.3601 ANGLE = 26194.3960 DIHED = 37972.0735 1-4 NB = 12582.5994 1-4 EEL = 162929.4907 VDWAALS = 88004.5704 EELEC = -1234378.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 44991.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703003.5198 EKtot = 193696.4367 EPtot = -896699.9565 BOND = 9935.8884 ANGLE = 26176.6519 DIHED = 38005.8984 1-4 NB = 12515.0743 1-4 EEL = 162990.3273 VDWAALS = 88210.1165 EELEC = -1234533.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 44992.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703000.5408 EKtot = 193761.2701 EPtot = -896761.8108 BOND = 9980.1284 ANGLE = 26431.4859 DIHED = 37920.6972 1-4 NB = 12586.5185 1-4 EEL = 162961.3091 VDWAALS = 87810.6963 EELEC = -1234452.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 44993.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -703001.6772 EKtot = 194144.7058 EPtot = -897146.3829 BOND = 9955.6623 ANGLE = 26144.7256 DIHED = 38006.9438 1-4 NB = 12720.5988 1-4 EEL = 163116.6756 VDWAALS = 88748.6166 EELEC = -1235839.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 44994.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702997.8457 EKtot = 193578.4574 EPtot = -896576.3031 BOND = 9865.7308 ANGLE = 26327.8174 DIHED = 37927.8220 1-4 NB = 12580.4109 1-4 EEL = 163058.0252 VDWAALS = 88335.6878 EELEC = -1234671.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 44995.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702998.5557 EKtot = 193490.0159 EPtot = -896488.5715 BOND = 9933.7542 ANGLE = 26236.9821 DIHED = 38076.7008 1-4 NB = 12634.3244 1-4 EEL = 163139.1970 VDWAALS = 87866.3552 EELEC = -1234375.8853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 44996.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702998.3884 EKtot = 193709.0676 EPtot = -896707.4560 BOND = 9997.0181 ANGLE = 26439.5022 DIHED = 38035.0062 1-4 NB = 12679.5997 1-4 EEL = 163199.0632 VDWAALS = 87901.9526 EELEC = -1234959.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 44997.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702999.9109 EKtot = 193974.3422 EPtot = -896974.2531 BOND = 9901.1774 ANGLE = 26528.1402 DIHED = 37959.2771 1-4 NB = 12734.1965 1-4 EEL = 162974.3807 VDWAALS = 87519.0982 EELEC = -1234590.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 44998.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703000.5098 EKtot = 193511.3997 EPtot = -896511.9095 BOND = 9943.4851 ANGLE = 26337.8655 DIHED = 37990.9802 1-4 NB = 12618.0212 1-4 EEL = 163052.2042 VDWAALS = 87800.7833 EELEC = -1234255.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 44999.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702996.8932 EKtot = 193748.1806 EPtot = -896745.0737 BOND = 9856.4509 ANGLE = 26426.4862 DIHED = 37859.4029 1-4 NB = 12646.0070 1-4 EEL = 163301.1684 VDWAALS = 88788.1934 EELEC = -1235622.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 45000.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702996.4924 EKtot = 193992.5424 EPtot = -896989.0349 BOND = 9954.5174 ANGLE = 26404.2669 DIHED = 38065.8950 1-4 NB = 12584.8459 1-4 EEL = 163047.9793 VDWAALS = 87091.3192 EELEC = -1234137.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 45001.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703003.0097 EKtot = 193836.8914 EPtot = -896839.9011 BOND = 9994.7646 ANGLE = 26288.9089 DIHED = 37982.6667 1-4 NB = 12632.5529 1-4 EEL = 163033.0493 VDWAALS = 88089.4211 EELEC = -1234861.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 45002.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702998.1459 EKtot = 193911.7898 EPtot = -896909.9357 BOND = 10108.4823 ANGLE = 26279.0528 DIHED = 37953.8311 1-4 NB = 12579.3191 1-4 EEL = 163036.9566 VDWAALS = 88797.0539 EELEC = -1235664.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 45003.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703001.9597 EKtot = 193542.9609 EPtot = -896544.9206 BOND = 9898.9064 ANGLE = 26403.9797 DIHED = 37931.4840 1-4 NB = 12637.2814 1-4 EEL = 163045.9211 VDWAALS = 88309.3781 EELEC = -1234771.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 45004.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703000.3602 EKtot = 193458.3155 EPtot = -896458.6757 BOND = 9906.5212 ANGLE = 26441.5689 DIHED = 37975.5953 1-4 NB = 12635.2494 1-4 EEL = 163035.4355 VDWAALS = 88090.2697 EELEC = -1234543.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 45005.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703002.3446 EKtot = 193748.6233 EPtot = -896750.9679 BOND = 10015.8079 ANGLE = 26345.7104 DIHED = 37964.1798 1-4 NB = 12639.0234 1-4 EEL = 162982.4113 VDWAALS = 88396.8151 EELEC = -1235094.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 45006.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -702999.0636 EKtot = 193088.9954 EPtot = -896088.0590 BOND = 9859.9466 ANGLE = 26285.3289 DIHED = 38069.2282 1-4 NB = 12672.6114 1-4 EEL = 163121.8806 VDWAALS = 86887.0845 EELEC = -1232984.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 45007.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703000.7552 EKtot = 193275.8993 EPtot = -896276.6545 BOND = 9917.2519 ANGLE = 26560.6181 DIHED = 37977.1434 1-4 NB = 12586.4223 1-4 EEL = 163005.6856 VDWAALS = 88189.3286 EELEC = -1234513.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 45008.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -703000.1717 EKtot = 193047.8903 EPtot = -896048.0620 BOND = 9956.8054 ANGLE = 26296.2956 DIHED = 38036.1832 1-4 NB = 12658.0946 1-4 EEL = 163126.0409 VDWAALS = 88719.5434 EELEC = -1234841.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 45009.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -703000.5344 EKtot = 194078.4856 EPtot = -897079.0200 BOND = 9938.0935 ANGLE = 26293.4836 DIHED = 38068.6785 1-4 NB = 12664.3375 1-4 EEL = 162850.8461 VDWAALS = 88378.8154 EELEC = -1235273.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 45010.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -703001.1525 EKtot = 194381.7549 EPtot = -897382.9075 BOND = 9949.9919 ANGLE = 26487.0983 DIHED = 37983.8046 1-4 NB = 12640.4121 1-4 EEL = 162977.2633 VDWAALS = 88009.9731 EELEC = -1235431.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 45011.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703005.0101 EKtot = 193812.1888 EPtot = -896817.1989 BOND = 9838.6624 ANGLE = 26436.9735 DIHED = 37954.3513 1-4 NB = 12518.5273 1-4 EEL = 163088.9788 VDWAALS = 88589.9714 EELEC = -1235244.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 45012.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -703000.8662 EKtot = 194271.0551 EPtot = -897271.9213 BOND = 9987.8540 ANGLE = 26505.1651 DIHED = 38092.5661 1-4 NB = 12538.9008 1-4 EEL = 162997.7447 VDWAALS = 88353.1936 EELEC = -1235747.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 45013.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703005.5563 EKtot = 193981.5608 EPtot = -896987.1171 BOND = 9907.4053 ANGLE = 26290.0385 DIHED = 38077.1144 1-4 NB = 12659.4463 1-4 EEL = 163062.8858 VDWAALS = 88127.0092 EELEC = -1235111.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 45014.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702997.5406 EKtot = 193287.9104 EPtot = -896285.4509 BOND = 9985.6815 ANGLE = 26355.6863 DIHED = 38068.4472 1-4 NB = 12631.1173 1-4 EEL = 163005.8122 VDWAALS = 89355.3554 EELEC = -1235687.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 45015.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702999.9914 EKtot = 193730.9238 EPtot = -896730.9152 BOND = 10089.2230 ANGLE = 26537.1015 DIHED = 37913.5643 1-4 NB = 12564.1598 1-4 EEL = 162952.1876 VDWAALS = 88669.2446 EELEC = -1235456.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 45016.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702996.3390 EKtot = 193871.0554 EPtot = -896867.3943 BOND = 9953.6722 ANGLE = 26557.6990 DIHED = 38067.0013 1-4 NB = 12553.5016 1-4 EEL = 162873.8210 VDWAALS = 88219.4192 EELEC = -1235092.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 45017.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702997.7354 EKtot = 193645.0355 EPtot = -896642.7709 BOND = 10038.5978 ANGLE = 26483.8445 DIHED = 38089.0269 1-4 NB = 12643.4124 1-4 EEL = 163016.6411 VDWAALS = 88393.7497 EELEC = -1235308.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 45018.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703001.3617 EKtot = 193966.0542 EPtot = -896967.4159 BOND = 9847.5921 ANGLE = 26481.6605 DIHED = 38082.1484 1-4 NB = 12675.2766 1-4 EEL = 163120.0989 VDWAALS = 88139.2948 EELEC = -1235313.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 45019.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702998.7392 EKtot = 193884.8286 EPtot = -896883.5677 BOND = 9880.9902 ANGLE = 26443.3552 DIHED = 38037.5826 1-4 NB = 12570.8642 1-4 EEL = 163010.0468 VDWAALS = 87771.4330 EELEC = -1234597.8398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 45020.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -703001.0967 EKtot = 194310.8447 EPtot = -897311.9414 BOND = 10000.2281 ANGLE = 26346.4989 DIHED = 38042.4987 1-4 NB = 12505.2390 1-4 EEL = 162870.2499 VDWAALS = 87472.5745 EELEC = -1234549.2306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 45021.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702999.7069 EKtot = 193895.7904 EPtot = -896895.4973 BOND = 9899.9554 ANGLE = 26414.8823 DIHED = 38031.1139 1-4 NB = 12639.8290 1-4 EEL = 163108.4300 VDWAALS = 88515.2178 EELEC = -1235504.9258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 45022.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702998.2066 EKtot = 193770.2954 EPtot = -896768.5021 BOND = 10124.7654 ANGLE = 26433.6127 DIHED = 37953.1527 1-4 NB = 12628.7628 1-4 EEL = 163166.6373 VDWAALS = 88193.3149 EELEC = -1235268.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 45023.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -703000.0458 EKtot = 194356.6931 EPtot = -897356.7389 BOND = 9910.0946 ANGLE = 26473.4343 DIHED = 38091.2946 1-4 NB = 12704.3433 1-4 EEL = 163116.3045 VDWAALS = 88193.2972 EELEC = -1235845.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 45024.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702998.5257 EKtot = 193601.5659 EPtot = -896600.0916 BOND = 9975.8833 ANGLE = 26370.0470 DIHED = 37983.8362 1-4 NB = 12714.6653 1-4 EEL = 163053.1831 VDWAALS = 87615.0194 EELEC = -1234312.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 45025.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702999.6872 EKtot = 193392.6108 EPtot = -896392.2980 BOND = 9964.7840 ANGLE = 26600.0534 DIHED = 38067.1320 1-4 NB = 12537.3331 1-4 EEL = 163007.1971 VDWAALS = 87684.7760 EELEC = -1234253.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 45026.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702995.4702 EKtot = 193757.1070 EPtot = -896752.5773 BOND = 9967.3173 ANGLE = 26437.8528 DIHED = 37975.2478 1-4 NB = 12608.6997 1-4 EEL = 163109.3420 VDWAALS = 88621.0268 EELEC = -1235472.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 45027.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702997.9739 EKtot = 194244.0456 EPtot = -897242.0195 BOND = 9982.9635 ANGLE = 26273.4268 DIHED = 38094.3645 1-4 NB = 12600.3259 1-4 EEL = 163125.3328 VDWAALS = 88360.7164 EELEC = -1235679.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 45028.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -702999.4707 EKtot = 194322.1617 EPtot = -897321.6324 BOND = 9913.5063 ANGLE = 26514.5991 DIHED = 38026.4491 1-4 NB = 12581.0901 1-4 EEL = 163180.1607 VDWAALS = 88435.7984 EELEC = -1235973.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 45029.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702997.4816 EKtot = 193757.0639 EPtot = -896754.5455 BOND = 10011.0171 ANGLE = 26415.6389 DIHED = 38000.8560 1-4 NB = 12618.3790 1-4 EEL = 163034.5681 VDWAALS = 87475.1517 EELEC = -1234310.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 45030.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702997.9310 EKtot = 194150.4291 EPtot = -897148.3601 BOND = 9768.6490 ANGLE = 26548.6783 DIHED = 37947.8707 1-4 NB = 12622.1110 1-4 EEL = 162972.9969 VDWAALS = 88375.5870 EELEC = -1235384.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 45031.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702999.8428 EKtot = 193392.6705 EPtot = -896392.5134 BOND = 9923.8658 ANGLE = 26518.5894 DIHED = 38039.3425 1-4 NB = 12644.2814 1-4 EEL = 163095.8693 VDWAALS = 87860.1723 EELEC = -1234474.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 45032.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702997.2337 EKtot = 193847.1022 EPtot = -896844.3359 BOND = 9979.1631 ANGLE = 26266.5576 DIHED = 38019.4903 1-4 NB = 12614.4363 1-4 EEL = 163021.4878 VDWAALS = 87825.6131 EELEC = -1234571.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 45033.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702994.0657 EKtot = 193719.9274 EPtot = -896713.9931 BOND = 9919.8819 ANGLE = 26608.5884 DIHED = 38043.9726 1-4 NB = 12629.9173 1-4 EEL = 162952.4214 VDWAALS = 88187.0474 EELEC = -1235055.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 45034.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702997.1435 EKtot = 194172.9165 EPtot = -897170.0599 BOND = 10124.1199 ANGLE = 26395.4871 DIHED = 38049.7957 1-4 NB = 12594.4822 1-4 EEL = 162883.1650 VDWAALS = 88172.2281 EELEC = -1235389.3378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 45035.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703000.0894 EKtot = 193457.1860 EPtot = -896457.2754 BOND = 9957.4008 ANGLE = 26111.0489 DIHED = 37857.3416 1-4 NB = 12655.2559 1-4 EEL = 163095.5742 VDWAALS = 87359.0950 EELEC = -1233492.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 45036.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702999.1706 EKtot = 194355.8835 EPtot = -897355.0541 BOND = 9839.4315 ANGLE = 26313.7937 DIHED = 37976.2567 1-4 NB = 12642.3970 1-4 EEL = 163054.7068 VDWAALS = 87960.1633 EELEC = -1235141.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 45037.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702997.9306 EKtot = 193831.6967 EPtot = -896829.6274 BOND = 9892.0822 ANGLE = 26331.2599 DIHED = 38024.2446 1-4 NB = 12647.9605 1-4 EEL = 163025.5858 VDWAALS = 88115.6788 EELEC = -1234866.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 45038.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703002.1366 EKtot = 193743.6289 EPtot = -896745.7655 BOND = 9996.1849 ANGLE = 26333.4753 DIHED = 38105.5974 1-4 NB = 12576.0964 1-4 EEL = 163099.0030 VDWAALS = 88392.8977 EELEC = -1235249.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 45039.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702995.4007 EKtot = 193436.1753 EPtot = -896431.5760 BOND = 9941.0808 ANGLE = 26393.7781 DIHED = 38074.8778 1-4 NB = 12581.5845 1-4 EEL = 163128.9245 VDWAALS = 88093.2691 EELEC = -1234645.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 45040.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702998.8022 EKtot = 193780.9595 EPtot = -896779.7617 BOND = 9951.5617 ANGLE = 26285.4959 DIHED = 38066.2587 1-4 NB = 12617.2356 1-4 EEL = 163232.1553 VDWAALS = 88785.7341 EELEC = -1235718.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 45041.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703000.2706 EKtot = 193874.7382 EPtot = -896875.0088 BOND = 9962.0809 ANGLE = 26119.9018 DIHED = 38111.8760 1-4 NB = 12578.8960 1-4 EEL = 163041.8673 VDWAALS = 87483.8334 EELEC = -1234173.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 45042.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702999.1858 EKtot = 193976.2121 EPtot = -896975.3979 BOND = 9831.3822 ANGLE = 26213.7334 DIHED = 38045.3423 1-4 NB = 12662.5624 1-4 EEL = 163186.3904 VDWAALS = 88478.9644 EELEC = -1235393.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 45043.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -703003.3171 EKtot = 194262.5797 EPtot = -897265.8968 BOND = 10020.4660 ANGLE = 26272.8838 DIHED = 38003.9715 1-4 NB = 12613.8046 1-4 EEL = 163105.7925 VDWAALS = 88140.7806 EELEC = -1235423.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 45044.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702997.5049 EKtot = 193452.1456 EPtot = -896449.6505 BOND = 9851.8722 ANGLE = 26484.7979 DIHED = 38013.2609 1-4 NB = 12669.7790 1-4 EEL = 163107.1290 VDWAALS = 87917.4944 EELEC = -1234493.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 45045.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702999.2335 EKtot = 193817.0768 EPtot = -896816.3103 BOND = 9974.7902 ANGLE = 26357.9225 DIHED = 37958.0850 1-4 NB = 12680.1527 1-4 EEL = 163021.1460 VDWAALS = 88467.6557 EELEC = -1235276.0624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 45046.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702997.8587 EKtot = 193935.0778 EPtot = -896932.9365 BOND = 9931.0673 ANGLE = 26402.1138 DIHED = 37952.0663 1-4 NB = 12610.1886 1-4 EEL = 163015.7934 VDWAALS = 87739.5155 EELEC = -1234583.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 45047.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.8518 EKtot = 193625.7516 EPtot = -896624.6034 BOND = 9871.0923 ANGLE = 26202.8621 DIHED = 37887.6092 1-4 NB = 12624.6006 1-4 EEL = 163310.1261 VDWAALS = 88136.0828 EELEC = -1234656.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 45048.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702999.5097 EKtot = 194045.8233 EPtot = -897045.3330 BOND = 9964.1721 ANGLE = 26298.6900 DIHED = 37975.0969 1-4 NB = 12601.8641 1-4 EEL = 163125.8542 VDWAALS = 87968.2762 EELEC = -1234979.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 45049.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702992.6187 EKtot = 193592.4572 EPtot = -896585.0759 BOND = 10036.2799 ANGLE = 26439.0989 DIHED = 38009.2211 1-4 NB = 12571.9286 1-4 EEL = 163031.0381 VDWAALS = 88329.1569 EELEC = -1235001.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 45050.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702995.2551 EKtot = 193691.0205 EPtot = -896686.2756 BOND = 10089.1881 ANGLE = 26244.6172 DIHED = 38013.8263 1-4 NB = 12661.6896 1-4 EEL = 163127.2245 VDWAALS = 88735.2323 EELEC = -1235558.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 45051.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702998.2668 EKtot = 193407.8219 EPtot = -896406.0887 BOND = 9896.1823 ANGLE = 26418.7001 DIHED = 37934.8926 1-4 NB = 12684.6898 1-4 EEL = 163183.0073 VDWAALS = 87574.5705 EELEC = -1234098.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 45052.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702998.4513 EKtot = 194013.8153 EPtot = -897012.2666 BOND = 9919.3071 ANGLE = 26311.6470 DIHED = 37987.6863 1-4 NB = 12599.7609 1-4 EEL = 163026.9258 VDWAALS = 88296.1488 EELEC = -1235153.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 45053.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702998.4520 EKtot = 193354.8046 EPtot = -896353.2566 BOND = 10087.3711 ANGLE = 26462.3867 DIHED = 37977.2883 1-4 NB = 12561.0549 1-4 EEL = 162902.3042 VDWAALS = 87812.7136 EELEC = -1234156.3752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 45054.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702998.5147 EKtot = 193586.9015 EPtot = -896585.4162 BOND = 9927.1668 ANGLE = 26371.2489 DIHED = 38138.4301 1-4 NB = 12655.2339 1-4 EEL = 163124.6848 VDWAALS = 87345.8988 EELEC = -1234148.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 45055.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702996.3860 EKtot = 193688.7748 EPtot = -896685.1608 BOND = 9971.6312 ANGLE = 26484.1226 DIHED = 38042.9782 1-4 NB = 12597.0077 1-4 EEL = 163026.2296 VDWAALS = 87962.6189 EELEC = -1234769.7490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 45056.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702998.7548 EKtot = 193870.8556 EPtot = -896869.6104 BOND = 9848.1096 ANGLE = 26334.8538 DIHED = 38009.6878 1-4 NB = 12649.4685 1-4 EEL = 163020.6193 VDWAALS = 88676.8820 EELEC = -1235409.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 45057.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702995.9195 EKtot = 193542.7373 EPtot = -896538.6568 BOND = 9981.1663 ANGLE = 26387.5624 DIHED = 38021.1679 1-4 NB = 12660.6274 1-4 EEL = 163038.4439 VDWAALS = 88685.9676 EELEC = -1235313.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 45058.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702995.8218 EKtot = 193866.1292 EPtot = -896861.9510 BOND = 9976.0927 ANGLE = 26427.1764 DIHED = 37997.4125 1-4 NB = 12577.9622 1-4 EEL = 162976.4026 VDWAALS = 88234.0404 EELEC = -1235051.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 45059.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702995.9609 EKtot = 193861.7283 EPtot = -896857.6892 BOND = 10039.6755 ANGLE = 26287.3641 DIHED = 38029.4015 1-4 NB = 12622.4703 1-4 EEL = 162910.8794 VDWAALS = 87555.5428 EELEC = -1234303.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 45060.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702999.3164 EKtot = 193536.5842 EPtot = -896535.9006 BOND = 10065.3889 ANGLE = 26297.6314 DIHED = 37952.0976 1-4 NB = 12540.7666 1-4 EEL = 162969.4553 VDWAALS = 88411.6475 EELEC = -1234772.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 45061.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702998.9221 EKtot = 193717.7457 EPtot = -896716.6679 BOND = 9975.7459 ANGLE = 26329.5194 DIHED = 37933.3730 1-4 NB = 12646.3465 1-4 EEL = 163099.2209 VDWAALS = 88581.7290 EELEC = -1235282.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 45062.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703000.6390 EKtot = 193492.6567 EPtot = -896493.2956 BOND = 9957.2444 ANGLE = 26138.5562 DIHED = 38060.0023 1-4 NB = 12642.9418 1-4 EEL = 163251.7879 VDWAALS = 87547.5508 EELEC = -1234091.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 45063.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702998.4039 EKtot = 194024.6563 EPtot = -897023.0602 BOND = 9971.5059 ANGLE = 26407.4473 DIHED = 37894.0002 1-4 NB = 12661.6550 1-4 EEL = 163071.7556 VDWAALS = 88082.9813 EELEC = -1235112.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 45064.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703000.4888 EKtot = 193953.7107 EPtot = -896954.1996 BOND = 10021.1846 ANGLE = 26348.1256 DIHED = 38017.5817 1-4 NB = 12622.2806 1-4 EEL = 162979.8473 VDWAALS = 88400.1020 EELEC = -1235343.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 45065.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702997.2587 EKtot = 193540.4130 EPtot = -896537.6717 BOND = 9966.9621 ANGLE = 26492.3749 DIHED = 38044.5974 1-4 NB = 12556.0612 1-4 EEL = 162989.4500 VDWAALS = 88266.2825 EELEC = -1234853.3997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 45066.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702996.5108 EKtot = 194077.8882 EPtot = -897074.3991 BOND = 10086.5570 ANGLE = 26432.5838 DIHED = 37927.1114 1-4 NB = 12670.8681 1-4 EEL = 163113.5584 VDWAALS = 88147.6164 EELEC = -1235452.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 45067.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703001.4407 EKtot = 193634.6737 EPtot = -896636.1144 BOND = 10006.0560 ANGLE = 26341.4464 DIHED = 38024.6879 1-4 NB = 12604.5300 1-4 EEL = 162996.5244 VDWAALS = 88010.1316 EELEC = -1234619.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 45068.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702999.9452 EKtot = 193602.1836 EPtot = -896602.1289 BOND = 10014.6366 ANGLE = 26349.9795 DIHED = 37971.8501 1-4 NB = 12605.1115 1-4 EEL = 163104.4243 VDWAALS = 88111.4989 EELEC = -1234759.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 45069.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702998.9011 EKtot = 193722.9980 EPtot = -896721.8991 BOND = 10089.4798 ANGLE = 26141.8299 DIHED = 37819.3561 1-4 NB = 12603.7970 1-4 EEL = 163175.3156 VDWAALS = 88059.2135 EELEC = -1234610.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 45070.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702997.0695 EKtot = 193632.4082 EPtot = -896629.4777 BOND = 10015.3449 ANGLE = 26318.0901 DIHED = 37916.8441 1-4 NB = 12661.5848 1-4 EEL = 163090.0409 VDWAALS = 87907.6205 EELEC = -1234539.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 45071.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702998.8940 EKtot = 193600.1834 EPtot = -896599.0775 BOND = 9963.3339 ANGLE = 26164.5377 DIHED = 37977.1705 1-4 NB = 12541.1506 1-4 EEL = 163170.9744 VDWAALS = 87684.7322 EELEC = -1234100.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 45072.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -702996.2416 EKtot = 192980.9383 EPtot = -895977.1798 BOND = 9904.1073 ANGLE = 26565.5809 DIHED = 37930.1954 1-4 NB = 12593.1505 1-4 EEL = 163012.4694 VDWAALS = 87589.0242 EELEC = -1233571.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 45073.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703001.3144 EKtot = 193933.1665 EPtot = -896934.4810 BOND = 10020.7696 ANGLE = 26094.6277 DIHED = 37922.0929 1-4 NB = 12582.5018 1-4 EEL = 163199.1862 VDWAALS = 88490.5850 EELEC = -1235244.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 45074.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702999.8736 EKtot = 193977.4497 EPtot = -896977.3232 BOND = 10175.1731 ANGLE = 26183.2412 DIHED = 37940.6006 1-4 NB = 12600.0528 1-4 EEL = 163195.7297 VDWAALS = 88661.8804 EELEC = -1235734.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 45075.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702992.2619 EKtot = 193677.9123 EPtot = -896670.1741 BOND = 9899.2615 ANGLE = 26278.8207 DIHED = 38016.8824 1-4 NB = 12659.8484 1-4 EEL = 163238.5397 VDWAALS = 87957.3052 EELEC = -1234720.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 45076.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702996.5969 EKtot = 193573.7088 EPtot = -896570.3056 BOND = 10057.4888 ANGLE = 26251.5268 DIHED = 37908.7868 1-4 NB = 12551.1827 1-4 EEL = 162992.8216 VDWAALS = 87705.6544 EELEC = -1234037.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 45077.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703000.3348 EKtot = 193972.7265 EPtot = -896973.0613 BOND = 9888.1315 ANGLE = 26290.5136 DIHED = 37947.1948 1-4 NB = 12718.0787 1-4 EEL = 163284.9660 VDWAALS = 88252.8390 EELEC = -1235354.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 45078.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702995.5022 EKtot = 193568.6247 EPtot = -896564.1269 BOND = 9865.5791 ANGLE = 26311.0614 DIHED = 37945.9554 1-4 NB = 12570.0059 1-4 EEL = 163181.6195 VDWAALS = 88226.1308 EELEC = -1234664.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 45079.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702996.0897 EKtot = 193810.7339 EPtot = -896806.8236 BOND = 10044.0805 ANGLE = 26245.9299 DIHED = 38000.3384 1-4 NB = 12581.9815 1-4 EEL = 163176.7056 VDWAALS = 87864.1747 EELEC = -1234720.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 45080.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703001.5553 EKtot = 194234.8946 EPtot = -897236.4498 BOND = 9932.6366 ANGLE = 26165.4032 DIHED = 37999.1967 1-4 NB = 12629.3014 1-4 EEL = 163144.4618 VDWAALS = 88895.9484 EELEC = -1236003.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 45081.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702999.1028 EKtot = 193939.0664 EPtot = -896938.1693 BOND = 10014.1886 ANGLE = 26330.6603 DIHED = 38049.8565 1-4 NB = 12552.2121 1-4 EEL = 163028.1670 VDWAALS = 88493.1550 EELEC = -1235406.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 45082.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702997.7678 EKtot = 193718.6531 EPtot = -896716.4210 BOND = 10055.0937 ANGLE = 26198.8549 DIHED = 38028.3293 1-4 NB = 12491.6218 1-4 EEL = 163065.8758 VDWAALS = 87790.3873 EELEC = -1234346.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 45083.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702999.3632 EKtot = 193979.0175 EPtot = -896978.3807 BOND = 9908.8388 ANGLE = 26348.1292 DIHED = 37976.9382 1-4 NB = 12588.7150 1-4 EEL = 163002.6735 VDWAALS = 87649.4419 EELEC = -1234453.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 45084.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -703001.1711 EKtot = 194199.3802 EPtot = -897200.5513 BOND = 9828.3582 ANGLE = 26186.1699 DIHED = 38008.1577 1-4 NB = 12635.2839 1-4 EEL = 163224.0443 VDWAALS = 88396.2300 EELEC = -1235478.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 45085.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703000.3269 EKtot = 193434.9744 EPtot = -896435.3013 BOND = 10003.8666 ANGLE = 26124.2930 DIHED = 37972.4431 1-4 NB = 12575.3913 1-4 EEL = 163059.1681 VDWAALS = 88018.9635 EELEC = -1234189.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 45086.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703000.2671 EKtot = 193469.9878 EPtot = -896470.2549 BOND = 10045.3659 ANGLE = 25862.6436 DIHED = 37922.5309 1-4 NB = 12564.7495 1-4 EEL = 163055.8838 VDWAALS = 87914.9063 EELEC = -1233836.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 45087.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702997.9322 EKtot = 193613.0242 EPtot = -896610.9563 BOND = 9946.8089 ANGLE = 26220.6504 DIHED = 37981.6958 1-4 NB = 12680.2502 1-4 EEL = 163060.1240 VDWAALS = 87815.0330 EELEC = -1234315.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 45088.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702995.4569 EKtot = 193398.7131 EPtot = -896394.1700 BOND = 10017.8106 ANGLE = 26332.9239 DIHED = 37931.7162 1-4 NB = 12627.7175 1-4 EEL = 163073.0982 VDWAALS = 88708.5357 EELEC = -1235085.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 45089.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702993.8456 EKtot = 193522.7303 EPtot = -896516.5759 BOND = 10023.8633 ANGLE = 26529.1248 DIHED = 38034.3546 1-4 NB = 12527.4682 1-4 EEL = 162835.6816 VDWAALS = 88773.7053 EELEC = -1235240.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 45090.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702997.2649 EKtot = 193764.2689 EPtot = -896761.5338 BOND = 9956.9531 ANGLE = 26418.5592 DIHED = 37902.5116 1-4 NB = 12518.2220 1-4 EEL = 162956.9504 VDWAALS = 87286.7528 EELEC = -1233801.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 45091.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702994.8247 EKtot = 193411.2804 EPtot = -896406.1051 BOND = 10036.8552 ANGLE = 26280.7987 DIHED = 37993.5317 1-4 NB = 12644.1545 1-4 EEL = 163230.1806 VDWAALS = 88425.8662 EELEC = -1235017.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 45092.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702997.7559 EKtot = 193813.7255 EPtot = -896811.4814 BOND = 10000.1841 ANGLE = 26415.0114 DIHED = 38006.5222 1-4 NB = 12587.4747 1-4 EEL = 162805.7881 VDWAALS = 88038.4041 EELEC = -1234664.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 45093.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702999.1142 EKtot = 194080.4348 EPtot = -897079.5490 BOND = 9878.4911 ANGLE = 26478.1645 DIHED = 37923.7560 1-4 NB = 12627.1341 1-4 EEL = 163102.0159 VDWAALS = 88249.8713 EELEC = -1235338.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 45094.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702996.8250 EKtot = 193518.3481 EPtot = -896515.1732 BOND = 9989.6394 ANGLE = 26337.3271 DIHED = 37950.0370 1-4 NB = 12653.1712 1-4 EEL = 163098.4660 VDWAALS = 87171.7642 EELEC = -1233715.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 45095.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702993.5075 EKtot = 193661.5815 EPtot = -896655.0890 BOND = 10046.2072 ANGLE = 26516.9227 DIHED = 37991.6559 1-4 NB = 12625.3731 1-4 EEL = 162927.6611 VDWAALS = 87890.0072 EELEC = -1234652.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 45096.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702996.4432 EKtot = 193685.8928 EPtot = -896682.3359 BOND = 9877.8147 ANGLE = 26517.7331 DIHED = 37988.7036 1-4 NB = 12608.5062 1-4 EEL = 163197.2244 VDWAALS = 88258.2892 EELEC = -1235130.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 45097.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702997.5847 EKtot = 193763.4518 EPtot = -896761.0366 BOND = 9941.6355 ANGLE = 26397.6724 DIHED = 38028.8279 1-4 NB = 12593.3918 1-4 EEL = 163280.7375 VDWAALS = 87250.7884 EELEC = -1234254.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 45098.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702998.0599 EKtot = 193893.7971 EPtot = -896891.8570 BOND = 10033.7124 ANGLE = 26455.4630 DIHED = 37920.2101 1-4 NB = 12647.2792 1-4 EEL = 162983.5530 VDWAALS = 87662.7187 EELEC = -1234594.7935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 45099.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702996.3848 EKtot = 193496.8600 EPtot = -896493.2448 BOND = 10064.5638 ANGLE = 26325.2563 DIHED = 38012.7005 1-4 NB = 12673.9681 1-4 EEL = 163161.5155 VDWAALS = 88036.5757 EELEC = -1234767.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 45100.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702995.0824 EKtot = 194026.5537 EPtot = -897021.6361 BOND = 9955.1890 ANGLE = 26333.9318 DIHED = 37936.6492 1-4 NB = 12607.0711 1-4 EEL = 162957.0434 VDWAALS = 87611.9358 EELEC = -1234423.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 45101.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702999.0917 EKtot = 194110.4314 EPtot = -897109.5231 BOND = 9915.8077 ANGLE = 26379.3636 DIHED = 38019.5357 1-4 NB = 12658.2864 1-4 EEL = 163355.9052 VDWAALS = 87602.4510 EELEC = -1235040.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 45102.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702999.3477 EKtot = 193859.6329 EPtot = -896858.9805 BOND = 10009.4424 ANGLE = 26347.6640 DIHED = 37985.0550 1-4 NB = 12669.9152 1-4 EEL = 163278.0066 VDWAALS = 88021.9363 EELEC = -1235171.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 45103.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703000.7523 EKtot = 193581.2456 EPtot = -896581.9978 BOND = 9969.4354 ANGLE = 26351.2045 DIHED = 38028.5913 1-4 NB = 12666.4272 1-4 EEL = 163144.0148 VDWAALS = 87914.4618 EELEC = -1234656.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 45104.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702999.1200 EKtot = 193718.4195 EPtot = -896717.5395 BOND = 10053.8944 ANGLE = 26324.9368 DIHED = 38085.3640 1-4 NB = 12639.8421 1-4 EEL = 162990.9295 VDWAALS = 87530.4516 EELEC = -1234342.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 45105.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -703000.4070 EKtot = 194381.8094 EPtot = -897382.2164 BOND = 9862.9627 ANGLE = 26198.3910 DIHED = 37964.2415 1-4 NB = 12690.5189 1-4 EEL = 163318.7791 VDWAALS = 87497.3151 EELEC = -1234914.4247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 45106.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703000.7677 EKtot = 193768.7579 EPtot = -896769.5255 BOND = 9923.9993 ANGLE = 26330.5476 DIHED = 37969.5157 1-4 NB = 12660.3767 1-4 EEL = 163305.1999 VDWAALS = 87634.4533 EELEC = -1234593.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 45107.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702993.7430 EKtot = 193963.8081 EPtot = -896957.5511 BOND = 10053.3774 ANGLE = 26440.9077 DIHED = 38030.8677 1-4 NB = 12586.3727 1-4 EEL = 162951.1552 VDWAALS = 87747.6335 EELEC = -1234767.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 45108.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702998.8005 EKtot = 193996.7306 EPtot = -896995.5310 BOND = 9944.0167 ANGLE = 26173.4325 DIHED = 37934.0458 1-4 NB = 12624.8599 1-4 EEL = 163113.8161 VDWAALS = 88057.0132 EELEC = -1234842.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 45109.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702998.4919 EKtot = 193712.2258 EPtot = -896710.7177 BOND = 10000.5479 ANGLE = 26342.8848 DIHED = 38068.8348 1-4 NB = 12604.9436 1-4 EEL = 163071.7815 VDWAALS = 87648.7427 EELEC = -1234448.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 45110.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702993.5833 EKtot = 193427.2323 EPtot = -896420.8156 BOND = 10060.8906 ANGLE = 26564.8621 DIHED = 37903.1501 1-4 NB = 12564.4013 1-4 EEL = 162944.3803 VDWAALS = 87352.1312 EELEC = -1233810.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 45111.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702994.4151 EKtot = 193702.1991 EPtot = -896696.6142 BOND = 10062.3605 ANGLE = 26224.2943 DIHED = 38002.4966 1-4 NB = 12563.1099 1-4 EEL = 163070.9755 VDWAALS = 87612.7816 EELEC = -1234232.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 45112.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703000.5290 EKtot = 193706.4395 EPtot = -896706.9684 BOND = 9954.8247 ANGLE = 26193.2383 DIHED = 37917.2977 1-4 NB = 12632.3604 1-4 EEL = 163254.3333 VDWAALS = 87457.0121 EELEC = -1234116.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 45113.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702998.3976 EKtot = 193613.3378 EPtot = -896611.7355 BOND = 10042.9057 ANGLE = 26463.6767 DIHED = 38030.5772 1-4 NB = 12551.0091 1-4 EEL = 163110.3059 VDWAALS = 87699.2715 EELEC = -1234509.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 45114.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702994.5108 EKtot = 193933.9280 EPtot = -896928.4388 BOND = 10016.8344 ANGLE = 26120.5914 DIHED = 37998.1023 1-4 NB = 12687.5467 1-4 EEL = 163021.3819 VDWAALS = 88677.0502 EELEC = -1235449.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 45115.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702997.3039 EKtot = 193657.7038 EPtot = -896655.0077 BOND = 9953.1929 ANGLE = 26368.8149 DIHED = 38018.7005 1-4 NB = 12628.4979 1-4 EEL = 163052.4981 VDWAALS = 88194.9290 EELEC = -1234871.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 45116.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702997.4006 EKtot = 193581.6514 EPtot = -896579.0520 BOND = 9907.9338 ANGLE = 26194.7989 DIHED = 38033.7718 1-4 NB = 12580.4422 1-4 EEL = 163054.7931 VDWAALS = 87415.3395 EELEC = -1233766.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 45117.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703000.4942 EKtot = 193756.2597 EPtot = -896756.7539 BOND = 9750.0855 ANGLE = 26311.2641 DIHED = 38005.4749 1-4 NB = 12667.0412 1-4 EEL = 163094.6825 VDWAALS = 88611.1453 EELEC = -1235196.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 45118.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702998.8833 EKtot = 194083.7097 EPtot = -897082.5931 BOND = 9980.1642 ANGLE = 26103.3212 DIHED = 37971.4490 1-4 NB = 12543.3952 1-4 EEL = 162893.0519 VDWAALS = 87747.2889 EELEC = -1234321.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 45119.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702998.2090 EKtot = 193764.6321 EPtot = -896762.8411 BOND = 9907.3857 ANGLE = 26287.2717 DIHED = 38021.3515 1-4 NB = 12623.5856 1-4 EEL = 163006.4849 VDWAALS = 87729.4070 EELEC = -1234338.3274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 45120.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702996.8198 EKtot = 193536.0330 EPtot = -896532.8528 BOND = 9910.7014 ANGLE = 26145.5323 DIHED = 38089.0862 1-4 NB = 12706.3963 1-4 EEL = 163265.1158 VDWAALS = 87427.2576 EELEC = -1234076.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 45121.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703001.8441 EKtot = 193745.5807 EPtot = -896747.4249 BOND = 10045.9616 ANGLE = 26174.8088 DIHED = 38014.8354 1-4 NB = 12663.7723 1-4 EEL = 163027.4429 VDWAALS = 88652.7871 EELEC = -1235327.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 45122.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702998.2867 EKtot = 193703.0977 EPtot = -896701.3843 BOND = 9982.1048 ANGLE = 26425.7379 DIHED = 38087.6336 1-4 NB = 12681.4885 1-4 EEL = 163067.8714 VDWAALS = 88663.8320 EELEC = -1235610.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 45123.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702997.3766 EKtot = 193720.9972 EPtot = -896718.3739 BOND = 9982.2328 ANGLE = 26274.5038 DIHED = 37927.8387 1-4 NB = 12627.3331 1-4 EEL = 163056.0591 VDWAALS = 88542.6357 EELEC = -1235128.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 45124.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702994.1232 EKtot = 193557.7411 EPtot = -896551.8642 BOND = 9910.5362 ANGLE = 26325.9437 DIHED = 38135.1194 1-4 NB = 12626.7505 1-4 EEL = 163039.6534 VDWAALS = 88153.5892 EELEC = -1234743.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 45125.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702996.1087 EKtot = 193716.2241 EPtot = -896712.3327 BOND = 10064.4087 ANGLE = 26135.0705 DIHED = 38002.7132 1-4 NB = 12626.9385 1-4 EEL = 163008.1979 VDWAALS = 88341.6817 EELEC = -1234891.3433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 45126.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702998.0808 EKtot = 193931.6463 EPtot = -896929.7271 BOND = 9923.7075 ANGLE = 26468.4395 DIHED = 38014.4353 1-4 NB = 12583.9083 1-4 EEL = 162854.0229 VDWAALS = 88690.3766 EELEC = -1235464.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 45127.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703000.7047 EKtot = 193828.8611 EPtot = -896829.5658 BOND = 9842.0350 ANGLE = 26249.9190 DIHED = 38019.5946 1-4 NB = 12642.9258 1-4 EEL = 163133.7558 VDWAALS = 87708.6898 EELEC = -1234426.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 45128.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703000.9762 EKtot = 193852.5708 EPtot = -896853.5469 BOND = 9819.5582 ANGLE = 26338.2404 DIHED = 38067.7529 1-4 NB = 12655.3448 1-4 EEL = 163274.7644 VDWAALS = 87854.2357 EELEC = -1234863.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 45129.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702998.9257 EKtot = 193898.6079 EPtot = -896897.5337 BOND = 9977.6377 ANGLE = 26273.8685 DIHED = 37891.1474 1-4 NB = 12649.3555 1-4 EEL = 163050.6888 VDWAALS = 88324.2478 EELEC = -1235064.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 45130.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702998.3982 EKtot = 193776.9691 EPtot = -896775.3673 BOND = 9875.2923 ANGLE = 26366.9162 DIHED = 37919.2642 1-4 NB = 12635.5581 1-4 EEL = 162911.3745 VDWAALS = 88243.8579 EELEC = -1234727.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 45131.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702999.2089 EKtot = 193997.6051 EPtot = -896996.8141 BOND = 9941.1551 ANGLE = 26098.5957 DIHED = 38069.7950 1-4 NB = 12649.5811 1-4 EEL = 162909.4230 VDWAALS = 88568.1884 EELEC = -1235233.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 45132.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702994.1934 EKtot = 193262.5194 EPtot = -896256.7128 BOND = 9976.6933 ANGLE = 26355.7820 DIHED = 37977.7532 1-4 NB = 12595.2381 1-4 EEL = 162849.5800 VDWAALS = 87590.3509 EELEC = -1233602.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 45133.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -703003.1088 EKtot = 194070.5084 EPtot = -897073.6173 BOND = 9858.9551 ANGLE = 26247.9543 DIHED = 38068.5662 1-4 NB = 12638.1522 1-4 EEL = 163055.4142 VDWAALS = 87762.5100 EELEC = -1234705.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 45134.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702998.1261 EKtot = 193643.7345 EPtot = -896641.8606 BOND = 10023.0720 ANGLE = 26225.4488 DIHED = 37908.5041 1-4 NB = 12631.9865 1-4 EEL = 163055.0035 VDWAALS = 87413.2529 EELEC = -1233899.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 45135.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702998.5187 EKtot = 193429.2300 EPtot = -896427.7488 BOND = 10124.4209 ANGLE = 26187.9501 DIHED = 37975.0046 1-4 NB = 12563.0557 1-4 EEL = 163071.2125 VDWAALS = 87837.0285 EELEC = -1234186.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 45136.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702995.9637 EKtot = 193633.0700 EPtot = -896629.0337 BOND = 10074.1756 ANGLE = 26140.8257 DIHED = 38016.8909 1-4 NB = 12594.7202 1-4 EEL = 163155.6022 VDWAALS = 88356.1946 EELEC = -1234967.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 45137.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702999.0137 EKtot = 193651.7239 EPtot = -896650.7376 BOND = 10073.2005 ANGLE = 26212.8454 DIHED = 38144.9076 1-4 NB = 12558.6460 1-4 EEL = 162893.2933 VDWAALS = 88080.9538 EELEC = -1234614.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 45138.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702998.0353 EKtot = 193589.7950 EPtot = -896587.8303 BOND = 9982.9988 ANGLE = 26228.5176 DIHED = 38104.0630 1-4 NB = 12566.4115 1-4 EEL = 162867.5408 VDWAALS = 87214.5894 EELEC = -1233551.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 45139.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702996.3978 EKtot = 193585.9674 EPtot = -896582.3652 BOND = 9858.2252 ANGLE = 26409.1409 DIHED = 38069.0491 1-4 NB = 12665.8652 1-4 EEL = 163001.9699 VDWAALS = 88057.8497 EELEC = -1234644.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 45140.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702994.6587 EKtot = 193494.4860 EPtot = -896489.1448 BOND = 9897.7684 ANGLE = 26333.2684 DIHED = 38038.8977 1-4 NB = 12625.6137 1-4 EEL = 162943.2783 VDWAALS = 87045.9411 EELEC = -1233373.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 45141.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703001.3799 EKtot = 193812.0815 EPtot = -896813.4614 BOND = 9941.2214 ANGLE = 26044.1731 DIHED = 37923.5488 1-4 NB = 12694.7738 1-4 EEL = 163038.8775 VDWAALS = 87894.3194 EELEC = -1234350.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 45142.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702995.5533 EKtot = 193791.9716 EPtot = -896787.5249 BOND = 9834.8391 ANGLE = 26222.3254 DIHED = 37896.0269 1-4 NB = 12674.4188 1-4 EEL = 163100.4902 VDWAALS = 88700.4087 EELEC = -1235216.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 45143.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702993.4428 EKtot = 193645.5231 EPtot = -896638.9659 BOND = 9968.0396 ANGLE = 26359.1959 DIHED = 37973.7352 1-4 NB = 12512.5720 1-4 EEL = 162907.1506 VDWAALS = 87893.8528 EELEC = -1234253.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 45144.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -703000.2234 EKtot = 194306.0399 EPtot = -897306.2632 BOND = 9951.0625 ANGLE = 26291.7649 DIHED = 37794.0124 1-4 NB = 12554.7076 1-4 EEL = 162989.1159 VDWAALS = 88219.4043 EELEC = -1235106.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 45145.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702998.7463 EKtot = 193377.8998 EPtot = -896376.6460 BOND = 10005.8779 ANGLE = 25947.1304 DIHED = 37925.1441 1-4 NB = 12580.4284 1-4 EEL = 163077.4246 VDWAALS = 88712.7672 EELEC = -1234625.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 45146.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702996.3403 EKtot = 193823.4901 EPtot = -896819.8304 BOND = 9826.5661 ANGLE = 26164.6898 DIHED = 38128.9298 1-4 NB = 12652.3931 1-4 EEL = 163256.9054 VDWAALS = 88146.6436 EELEC = -1234995.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 45147.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702999.1572 EKtot = 193608.0269 EPtot = -896607.1841 BOND = 9936.4539 ANGLE = 26085.2235 DIHED = 38033.3731 1-4 NB = 12616.8620 1-4 EEL = 163025.6457 VDWAALS = 88145.1662 EELEC = -1234449.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 45148.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702992.5363 EKtot = 193839.9158 EPtot = -896832.4521 BOND = 9905.3027 ANGLE = 26183.0158 DIHED = 37872.6150 1-4 NB = 12678.8092 1-4 EEL = 163138.0602 VDWAALS = 88832.8033 EELEC = -1235443.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 45149.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702998.4173 EKtot = 193799.6631 EPtot = -896798.0805 BOND = 9881.0687 ANGLE = 25940.3353 DIHED = 38076.2538 1-4 NB = 12644.3842 1-4 EEL = 163048.4243 VDWAALS = 87713.9687 EELEC = -1234102.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 45150.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702993.9378 EKtot = 193549.6486 EPtot = -896543.5863 BOND = 9993.7118 ANGLE = 25997.0589 DIHED = 37912.7506 1-4 NB = 12678.2834 1-4 EEL = 163002.8245 VDWAALS = 87388.3765 EELEC = -1233516.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 45151.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702996.0055 EKtot = 193471.2885 EPtot = -896467.2941 BOND = 9698.7579 ANGLE = 26262.3637 DIHED = 38082.4907 1-4 NB = 12565.0337 1-4 EEL = 162846.9249 VDWAALS = 88219.6077 EELEC = -1234142.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 45152.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702996.5425 EKtot = 193256.3173 EPtot = -896252.8597 BOND = 10003.0740 ANGLE = 26149.1880 DIHED = 37925.3365 1-4 NB = 12576.3183 1-4 EEL = 162939.7776 VDWAALS = 87639.3248 EELEC = -1233485.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 45153.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702994.8153 EKtot = 193886.3731 EPtot = -896881.1884 BOND = 9873.1260 ANGLE = 26298.8234 DIHED = 37813.3017 1-4 NB = 12705.1328 1-4 EEL = 163390.3613 VDWAALS = 88043.8602 EELEC = -1235005.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 45154.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702995.2050 EKtot = 193783.5703 EPtot = -896778.7753 BOND = 9944.0487 ANGLE = 26277.1480 DIHED = 37928.2814 1-4 NB = 12575.5572 1-4 EEL = 163052.5514 VDWAALS = 87847.3441 EELEC = -1234403.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 45155.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702996.7936 EKtot = 193716.1204 EPtot = -896712.9140 BOND = 9715.3434 ANGLE = 26381.0154 DIHED = 37997.7594 1-4 NB = 12636.0257 1-4 EEL = 162928.9029 VDWAALS = 88738.5650 EELEC = -1235110.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 45156.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702999.5216 EKtot = 193568.8313 EPtot = -896568.3529 BOND = 9916.1085 ANGLE = 26279.7869 DIHED = 38054.7533 1-4 NB = 12582.0794 1-4 EEL = 162958.4449 VDWAALS = 88365.1660 EELEC = -1234724.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 45157.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -703000.2646 EKtot = 194142.7826 EPtot = -897143.0472 BOND = 9917.2210 ANGLE = 26281.5763 DIHED = 37934.2455 1-4 NB = 12549.4357 1-4 EEL = 163038.4577 VDWAALS = 87908.7909 EELEC = -1234772.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 45158.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702994.8583 EKtot = 193348.1043 EPtot = -896342.9625 BOND = 10027.6051 ANGLE = 26223.7086 DIHED = 37843.8356 1-4 NB = 12625.0216 1-4 EEL = 163086.3777 VDWAALS = 87977.5185 EELEC = -1234127.0296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 45159.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702999.5356 EKtot = 193260.7105 EPtot = -896260.2461 BOND = 9833.4320 ANGLE = 26292.5008 DIHED = 37929.5278 1-4 NB = 12603.6068 1-4 EEL = 163180.6219 VDWAALS = 87712.2463 EELEC = -1233812.1818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 45160.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702999.8544 EKtot = 193786.6613 EPtot = -896786.5158 BOND = 9948.2147 ANGLE = 26324.4195 DIHED = 37941.3488 1-4 NB = 12597.1004 1-4 EEL = 162924.3357 VDWAALS = 88721.0316 EELEC = -1235242.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 45161.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702998.4625 EKtot = 193510.0897 EPtot = -896508.5522 BOND = 9989.6159 ANGLE = 26188.1167 DIHED = 37981.7972 1-4 NB = 12558.6825 1-4 EEL = 163042.2195 VDWAALS = 87591.1219 EELEC = -1233860.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 45162.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -702999.8135 EKtot = 194517.2388 EPtot = -897517.0524 BOND = 9909.5987 ANGLE = 26197.8803 DIHED = 37944.5674 1-4 NB = 12502.4736 1-4 EEL = 163083.3489 VDWAALS = 88193.2440 EELEC = -1235348.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 45163.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703002.8418 EKtot = 194109.3322 EPtot = -897112.1740 BOND = 9952.3193 ANGLE = 26058.9888 DIHED = 37982.0683 1-4 NB = 12605.1675 1-4 EEL = 163056.2527 VDWAALS = 88972.4364 EELEC = -1235739.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 45164.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -703000.6367 EKtot = 194119.7310 EPtot = -897120.3677 BOND = 9751.0564 ANGLE = 26190.3783 DIHED = 37970.9940 1-4 NB = 12673.2289 1-4 EEL = 163173.9341 VDWAALS = 87956.9628 EELEC = -1234836.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 45165.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702997.5780 EKtot = 193738.9630 EPtot = -896736.5410 BOND = 10013.9561 ANGLE = 26247.7451 DIHED = 37926.8256 1-4 NB = 12563.9755 1-4 EEL = 163015.1354 VDWAALS = 88430.9382 EELEC = -1234935.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 45166.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702999.2308 EKtot = 193551.1637 EPtot = -896550.3945 BOND = 9976.1352 ANGLE = 26210.3140 DIHED = 38036.5518 1-4 NB = 12585.3013 1-4 EEL = 163166.3632 VDWAALS = 87575.4842 EELEC = -1234100.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 45167.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702993.5516 EKtot = 193179.2873 EPtot = -896172.8389 BOND = 9946.0275 ANGLE = 26429.2059 DIHED = 37994.7403 1-4 NB = 12550.3770 1-4 EEL = 162963.3997 VDWAALS = 86511.6868 EELEC = -1232568.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 45168.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702997.8914 EKtot = 193630.8105 EPtot = -896628.7018 BOND = 9904.1399 ANGLE = 26372.2101 DIHED = 37997.1445 1-4 NB = 12670.4488 1-4 EEL = 163035.0308 VDWAALS = 87596.2677 EELEC = -1234203.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 45169.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702998.9645 EKtot = 193763.9660 EPtot = -896762.9305 BOND = 9923.5713 ANGLE = 26207.5035 DIHED = 37971.1288 1-4 NB = 12694.3283 1-4 EEL = 163356.0942 VDWAALS = 87912.0704 EELEC = -1234827.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 45170.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702997.4743 EKtot = 193554.9173 EPtot = -896552.3917 BOND = 9994.6002 ANGLE = 26399.9441 DIHED = 38112.7473 1-4 NB = 12542.7218 1-4 EEL = 163057.4103 VDWAALS = 88798.7337 EELEC = -1235458.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 45171.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702993.5994 EKtot = 194023.6048 EPtot = -897017.2042 BOND = 9880.7367 ANGLE = 26330.9987 DIHED = 38007.2690 1-4 NB = 12589.3218 1-4 EEL = 163115.1029 VDWAALS = 88515.8175 EELEC = -1235456.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 45172.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702998.4737 EKtot = 193643.6906 EPtot = -896642.1643 BOND = 9857.6325 ANGLE = 26174.8654 DIHED = 37933.5089 1-4 NB = 12597.2949 1-4 EEL = 163004.3871 VDWAALS = 88343.9023 EELEC = -1234553.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 45173.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702995.9686 EKtot = 193395.0152 EPtot = -896390.9837 BOND = 10038.3654 ANGLE = 26296.6124 DIHED = 37887.5997 1-4 NB = 12575.6604 1-4 EEL = 162882.8935 VDWAALS = 88285.3169 EELEC = -1234357.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 45174.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -702998.3393 EKtot = 194193.3680 EPtot = -897191.7073 BOND = 9986.4432 ANGLE = 26040.2504 DIHED = 38036.1219 1-4 NB = 12552.7725 1-4 EEL = 162965.8448 VDWAALS = 88395.9752 EELEC = -1235169.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 45175.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702996.9620 EKtot = 193946.6288 EPtot = -896943.5908 BOND = 9992.9710 ANGLE = 26114.5085 DIHED = 37888.0364 1-4 NB = 12585.4949 1-4 EEL = 163006.4629 VDWAALS = 88510.4044 EELEC = -1235041.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 45176.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702998.8075 EKtot = 194014.8417 EPtot = -897013.6492 BOND = 9884.2335 ANGLE = 26164.6710 DIHED = 37921.1729 1-4 NB = 12631.1117 1-4 EEL = 163276.5644 VDWAALS = 87690.1418 EELEC = -1234581.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 45177.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702999.3773 EKtot = 193945.4697 EPtot = -896944.8470 BOND = 9911.8821 ANGLE = 26155.5840 DIHED = 37997.4364 1-4 NB = 12567.2664 1-4 EEL = 163126.0933 VDWAALS = 87741.7095 EELEC = -1234444.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 45178.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702994.5141 EKtot = 193616.8806 EPtot = -896611.3947 BOND = 9885.5636 ANGLE = 26129.4254 DIHED = 37890.2359 1-4 NB = 12679.7597 1-4 EEL = 163257.2082 VDWAALS = 87982.4178 EELEC = -1234436.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 45179.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703000.2325 EKtot = 193860.0477 EPtot = -896860.2802 BOND = 9959.8992 ANGLE = 26209.4645 DIHED = 37899.8022 1-4 NB = 12604.4206 1-4 EEL = 163376.0954 VDWAALS = 88303.6869 EELEC = -1235213.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 45180.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702998.1423 EKtot = 194054.8788 EPtot = -897053.0211 BOND = 10018.9872 ANGLE = 26004.9026 DIHED = 38022.0561 1-4 NB = 12641.7313 1-4 EEL = 162945.9390 VDWAALS = 87453.4183 EELEC = -1234140.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 45181.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702997.7595 EKtot = 193804.3125 EPtot = -896802.0720 BOND = 9865.9034 ANGLE = 26460.8008 DIHED = 37915.7903 1-4 NB = 12507.8490 1-4 EEL = 162761.5715 VDWAALS = 87802.3922 EELEC = -1234116.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 45182.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702996.0199 EKtot = 193595.9796 EPtot = -896591.9995 BOND = 10017.4911 ANGLE = 26249.6469 DIHED = 37999.2775 1-4 NB = 12569.2242 1-4 EEL = 163047.5794 VDWAALS = 88533.2467 EELEC = -1235008.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 45183.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702996.4139 EKtot = 193331.1434 EPtot = -896327.5573 BOND = 9881.2829 ANGLE = 26279.8495 DIHED = 37923.0268 1-4 NB = 12677.1956 1-4 EEL = 163217.7689 VDWAALS = 88018.4607 EELEC = -1234325.1417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 45184.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702999.1287 EKtot = 193769.3157 EPtot = -896768.4444 BOND = 9867.6149 ANGLE = 26206.3104 DIHED = 37914.5892 1-4 NB = 12600.8550 1-4 EEL = 163102.5964 VDWAALS = 88015.1558 EELEC = -1234475.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 45185.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702996.9710 EKtot = 193861.8042 EPtot = -896858.7751 BOND = 9775.2570 ANGLE = 26271.9621 DIHED = 37975.4569 1-4 NB = 12583.0358 1-4 EEL = 163076.3497 VDWAALS = 87434.7020 EELEC = -1233975.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 45186.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702998.7046 EKtot = 193695.5941 EPtot = -896694.2987 BOND = 9998.4488 ANGLE = 26094.0911 DIHED = 38014.3068 1-4 NB = 12634.9042 1-4 EEL = 162960.2412 VDWAALS = 87553.2888 EELEC = -1233949.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 45187.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703000.6032 EKtot = 193631.3959 EPtot = -896631.9991 BOND = 9940.2012 ANGLE = 26302.3675 DIHED = 38053.1017 1-4 NB = 12520.7041 1-4 EEL = 162974.7468 VDWAALS = 88427.1110 EELEC = -1234850.2314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 45188.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702997.4874 EKtot = 193825.8112 EPtot = -896823.2986 BOND = 9935.6244 ANGLE = 26073.4303 DIHED = 37971.0627 1-4 NB = 12639.0996 1-4 EEL = 163181.5996 VDWAALS = 88162.8612 EELEC = -1234786.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 45189.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702997.7224 EKtot = 193460.6772 EPtot = -896458.3997 BOND = 9797.0799 ANGLE = 26204.9526 DIHED = 38063.4745 1-4 NB = 12601.8321 1-4 EEL = 162838.4963 VDWAALS = 87883.1394 EELEC = -1233847.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 45190.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702998.5583 EKtot = 193750.0723 EPtot = -896748.6305 BOND = 9793.7906 ANGLE = 26284.2606 DIHED = 38042.0405 1-4 NB = 12616.5696 1-4 EEL = 163028.2957 VDWAALS = 87604.6724 EELEC = -1234118.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 45191.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702998.3389 EKtot = 194000.4205 EPtot = -896998.7594 BOND = 9869.9455 ANGLE = 26124.7928 DIHED = 37953.7438 1-4 NB = 12701.8923 1-4 EEL = 163123.3422 VDWAALS = 87878.3966 EELEC = -1234650.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 45192.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702993.7736 EKtot = 193685.1730 EPtot = -896678.9467 BOND = 9915.6565 ANGLE = 26264.4947 DIHED = 38053.4802 1-4 NB = 12675.7290 1-4 EEL = 163275.8878 VDWAALS = 87914.5531 EELEC = -1234778.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 45193.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702999.1602 EKtot = 194005.5423 EPtot = -897004.7025 BOND = 9976.5454 ANGLE = 26235.1138 DIHED = 37967.5161 1-4 NB = 12640.9076 1-4 EEL = 162997.8490 VDWAALS = 87992.1753 EELEC = -1234814.8097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 45194.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -703000.5767 EKtot = 194232.2949 EPtot = -897232.8717 BOND = 9852.4893 ANGLE = 26333.3434 DIHED = 37999.9679 1-4 NB = 12634.7967 1-4 EEL = 163119.5213 VDWAALS = 88462.6323 EELEC = -1235635.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 45195.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702997.9301 EKtot = 193890.5693 EPtot = -896888.4994 BOND = 10019.3221 ANGLE = 26454.9311 DIHED = 37921.9438 1-4 NB = 12583.2417 1-4 EEL = 162857.9391 VDWAALS = 87931.8917 EELEC = -1234657.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 45196.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702998.3250 EKtot = 193567.5781 EPtot = -896565.9032 BOND = 10109.4820 ANGLE = 26281.4687 DIHED = 37875.0310 1-4 NB = 12551.0507 1-4 EEL = 162867.8585 VDWAALS = 87698.0375 EELEC = -1233948.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 45197.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -703000.8024 EKtot = 194439.1737 EPtot = -897439.9761 BOND = 9943.1063 ANGLE = 26136.8654 DIHED = 37865.9594 1-4 NB = 12685.8361 1-4 EEL = 163335.7624 VDWAALS = 88277.7146 EELEC = -1235685.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 45198.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702998.2453 EKtot = 193806.9318 EPtot = -896805.1772 BOND = 9965.2949 ANGLE = 26379.7946 DIHED = 37938.3123 1-4 NB = 12570.6640 1-4 EEL = 162897.4366 VDWAALS = 88289.4238 EELEC = -1234846.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 45199.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702998.7295 EKtot = 193940.0544 EPtot = -896938.7839 BOND = 9993.8955 ANGLE = 26423.0243 DIHED = 37916.4894 1-4 NB = 12561.7727 1-4 EEL = 163140.0821 VDWAALS = 88212.8433 EELEC = -1235186.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 45200.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702998.7167 EKtot = 193517.8460 EPtot = -896516.5627 BOND = 9982.6857 ANGLE = 26354.1988 DIHED = 38001.6747 1-4 NB = 12749.3439 1-4 EEL = 163259.8764 VDWAALS = 88263.5314 EELEC = -1235127.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 45201.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702997.4104 EKtot = 193517.2137 EPtot = -896514.6241 BOND = 9815.4770 ANGLE = 26329.4279 DIHED = 37959.0745 1-4 NB = 12627.5089 1-4 EEL = 163039.4957 VDWAALS = 87963.2878 EELEC = -1234248.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 45202.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702994.1341 EKtot = 193467.6007 EPtot = -896461.7348 BOND = 9982.2835 ANGLE = 26425.7310 DIHED = 37990.0696 1-4 NB = 12649.2440 1-4 EEL = 163175.5651 VDWAALS = 88425.7642 EELEC = -1235110.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 45203.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702995.2860 EKtot = 193435.4713 EPtot = -896430.7573 BOND = 9981.0816 ANGLE = 26305.9560 DIHED = 38000.7913 1-4 NB = 12646.5031 1-4 EEL = 163225.8720 VDWAALS = 88681.8800 EELEC = -1235272.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 45204.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702997.7483 EKtot = 194014.8776 EPtot = -897012.6259 BOND = 9790.1063 ANGLE = 26152.4305 DIHED = 38018.9455 1-4 NB = 12687.3967 1-4 EEL = 163232.7779 VDWAALS = 89058.5952 EELEC = -1235952.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 45205.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702996.6409 EKtot = 193534.2810 EPtot = -896530.9219 BOND = 10017.8187 ANGLE = 26074.4128 DIHED = 37895.5774 1-4 NB = 12575.4802 1-4 EEL = 162889.9698 VDWAALS = 87545.9638 EELEC = -1233530.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 45206.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703000.1541 EKtot = 193611.6590 EPtot = -896611.8131 BOND = 9860.3649 ANGLE = 26294.6607 DIHED = 37906.2157 1-4 NB = 12539.6582 1-4 EEL = 163038.9569 VDWAALS = 88137.8239 EELEC = -1234389.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 45207.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702996.3141 EKtot = 193959.3874 EPtot = -896955.7015 BOND = 9935.3356 ANGLE = 26287.2604 DIHED = 37890.8813 1-4 NB = 12568.7015 1-4 EEL = 163025.7821 VDWAALS = 88108.3576 EELEC = -1234772.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 45208.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702998.7399 EKtot = 193788.9943 EPtot = -896787.7343 BOND = 9883.5704 ANGLE = 26186.0201 DIHED = 38006.5123 1-4 NB = 12562.4273 1-4 EEL = 162881.4004 VDWAALS = 88472.4559 EELEC = -1234780.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 45209.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702999.0848 EKtot = 194136.1634 EPtot = -897135.2482 BOND = 9877.3355 ANGLE = 26104.5420 DIHED = 37974.9531 1-4 NB = 12616.0226 1-4 EEL = 163021.9507 VDWAALS = 88369.2031 EELEC = -1235099.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 45210.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702999.2160 EKtot = 194168.1503 EPtot = -897167.3663 BOND = 9922.5466 ANGLE = 26040.0593 DIHED = 38018.4900 1-4 NB = 12561.5144 1-4 EEL = 163001.4779 VDWAALS = 87986.8185 EELEC = -1234698.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 45211.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702997.4889 EKtot = 193491.0181 EPtot = -896488.5070 BOND = 9948.7409 ANGLE = 26189.8413 DIHED = 38105.9043 1-4 NB = 12561.3612 1-4 EEL = 163011.1957 VDWAALS = 88023.6966 EELEC = -1234329.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 45212.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702999.1261 EKtot = 193879.6826 EPtot = -896878.8087 BOND = 9974.1741 ANGLE = 26395.0672 DIHED = 37935.3245 1-4 NB = 12475.9660 1-4 EEL = 162929.5206 VDWAALS = 88054.7963 EELEC = -1234643.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 45213.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702995.9050 EKtot = 193655.4042 EPtot = -896651.3092 BOND = 9949.0839 ANGLE = 26389.6917 DIHED = 38040.5048 1-4 NB = 12588.8568 1-4 EEL = 163067.6075 VDWAALS = 87788.4941 EELEC = -1234475.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 45214.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702992.3178 EKtot = 193830.0615 EPtot = -896822.3792 BOND = 9861.8250 ANGLE = 26412.9595 DIHED = 37988.3448 1-4 NB = 12594.9235 1-4 EEL = 163235.1783 VDWAALS = 88027.8058 EELEC = -1234943.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 45215.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702996.8063 EKtot = 193995.0579 EPtot = -896991.8642 BOND = 9902.8560 ANGLE = 26257.5593 DIHED = 37944.5171 1-4 NB = 12616.2397 1-4 EEL = 162990.2858 VDWAALS = 88029.1158 EELEC = -1234732.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 45216.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702994.3463 EKtot = 193991.4333 EPtot = -896985.7796 BOND = 9943.5902 ANGLE = 26193.4137 DIHED = 37947.4768 1-4 NB = 12600.0983 1-4 EEL = 163271.3166 VDWAALS = 88073.6897 EELEC = -1235015.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 45217.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702994.2463 EKtot = 194258.6180 EPtot = -897252.8643 BOND = 9955.8088 ANGLE = 26399.5131 DIHED = 38014.8280 1-4 NB = 12552.1063 1-4 EEL = 163034.4178 VDWAALS = 87530.8021 EELEC = -1234740.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 45218.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702998.9314 EKtot = 193695.6749 EPtot = -896694.6063 BOND = 9818.9658 ANGLE = 26372.1247 DIHED = 38135.5145 1-4 NB = 12598.6981 1-4 EEL = 162973.5492 VDWAALS = 88008.2356 EELEC = -1234601.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 45219.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702993.6919 EKtot = 193620.6558 EPtot = -896614.3477 BOND = 10049.1438 ANGLE = 26284.7456 DIHED = 38074.1600 1-4 NB = 12564.0978 1-4 EEL = 162985.7683 VDWAALS = 87877.7541 EELEC = -1234450.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 45220.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702997.0747 EKtot = 193869.4452 EPtot = -896866.5199 BOND = 9914.5007 ANGLE = 26350.4604 DIHED = 37999.8113 1-4 NB = 12551.5380 1-4 EEL = 163067.6462 VDWAALS = 88273.4529 EELEC = -1235023.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 45221.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702996.2653 EKtot = 193676.3701 EPtot = -896672.6354 BOND = 9725.0040 ANGLE = 26546.7460 DIHED = 37952.5466 1-4 NB = 12636.2012 1-4 EEL = 163031.1749 VDWAALS = 88553.5295 EELEC = -1235117.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 45222.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702999.8241 EKtot = 193691.6206 EPtot = -896691.4447 BOND = 9906.8397 ANGLE = 26395.9877 DIHED = 38015.1560 1-4 NB = 12566.7435 1-4 EEL = 162991.5474 VDWAALS = 87813.3816 EELEC = -1234381.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 45223.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702996.2303 EKtot = 193463.3593 EPtot = -896459.5896 BOND = 9950.0431 ANGLE = 26557.2591 DIHED = 38001.9960 1-4 NB = 12624.0614 1-4 EEL = 162946.9691 VDWAALS = 87200.5440 EELEC = -1233740.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 45224.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702996.9892 EKtot = 193356.5859 EPtot = -896353.5751 BOND = 9925.6626 ANGLE = 26050.0519 DIHED = 38020.5796 1-4 NB = 12649.8042 1-4 EEL = 163229.1712 VDWAALS = 88637.2925 EELEC = -1234866.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 45225.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702997.7564 EKtot = 193314.0478 EPtot = -896311.8041 BOND = 9962.9855 ANGLE = 26371.1159 DIHED = 38001.5704 1-4 NB = 12630.8286 1-4 EEL = 163141.0548 VDWAALS = 88579.1908 EELEC = -1234998.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 45226.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702991.5687 EKtot = 193646.1116 EPtot = -896637.6803 BOND = 9821.4132 ANGLE = 26240.6332 DIHED = 38149.2521 1-4 NB = 12626.1091 1-4 EEL = 162907.6671 VDWAALS = 88256.6860 EELEC = -1234639.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 45227.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702991.4264 EKtot = 193458.5342 EPtot = -896449.9606 BOND = 10065.0368 ANGLE = 26136.8893 DIHED = 37914.1676 1-4 NB = 12607.1164 1-4 EEL = 163100.7137 VDWAALS = 88602.1502 EELEC = -1234876.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 45228.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702997.9397 EKtot = 193510.8931 EPtot = -896508.8328 BOND = 9969.9981 ANGLE = 26131.9299 DIHED = 37944.4266 1-4 NB = 12658.9567 1-4 EEL = 163120.4518 VDWAALS = 87895.2767 EELEC = -1234229.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 45229.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702996.6132 EKtot = 193418.1913 EPtot = -896414.8045 BOND = 9858.4952 ANGLE = 26350.2076 DIHED = 37916.6683 1-4 NB = 12652.2526 1-4 EEL = 162975.6463 VDWAALS = 87901.4409 EELEC = -1234069.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 45230.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702998.3330 EKtot = 193662.6503 EPtot = -896660.9833 BOND = 10006.2339 ANGLE = 26133.5365 DIHED = 38038.8825 1-4 NB = 12553.7649 1-4 EEL = 163152.6223 VDWAALS = 88265.8882 EELEC = -1234811.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 45231.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -702999.4573 EKtot = 194382.3776 EPtot = -897381.8349 BOND = 9798.8735 ANGLE = 26323.6971 DIHED = 37989.4454 1-4 NB = 12689.2201 1-4 EEL = 162999.9915 VDWAALS = 88238.9484 EELEC = -1235422.0110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 45232.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702996.8180 EKtot = 193996.8384 EPtot = -896993.6564 BOND = 9942.3126 ANGLE = 26356.4794 DIHED = 37937.1832 1-4 NB = 12620.5610 1-4 EEL = 163044.3402 VDWAALS = 87654.6137 EELEC = -1234549.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 45233.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702993.7530 EKtot = 193477.7882 EPtot = -896471.5412 BOND = 9973.8478 ANGLE = 26436.6493 DIHED = 38029.0005 1-4 NB = 12619.3018 1-4 EEL = 162968.6133 VDWAALS = 88315.5230 EELEC = -1234814.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 45234.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702995.4175 EKtot = 193660.2674 EPtot = -896655.6849 BOND = 10071.6104 ANGLE = 26470.9194 DIHED = 37919.7960 1-4 NB = 12534.0846 1-4 EEL = 163058.3323 VDWAALS = 88881.7233 EELEC = -1235592.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 45235.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702997.1355 EKtot = 193529.8315 EPtot = -896526.9670 BOND = 9978.2504 ANGLE = 26331.2713 DIHED = 38020.1503 1-4 NB = 12533.8310 1-4 EEL = 162925.6504 VDWAALS = 87919.4101 EELEC = -1234235.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 45236.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702995.9045 EKtot = 193585.5631 EPtot = -896581.4676 BOND = 10021.9121 ANGLE = 26369.6545 DIHED = 38114.9259 1-4 NB = 12640.3528 1-4 EEL = 163117.0802 VDWAALS = 88031.6995 EELEC = -1234877.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 45237.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703000.0972 EKtot = 193435.8962 EPtot = -896435.9934 BOND = 9926.8474 ANGLE = 26349.3371 DIHED = 37929.0434 1-4 NB = 12677.1013 1-4 EEL = 163108.8998 VDWAALS = 88501.2523 EELEC = -1234928.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 45238.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703001.1388 EKtot = 193683.1000 EPtot = -896684.2389 BOND = 9870.0933 ANGLE = 26314.2771 DIHED = 38104.7670 1-4 NB = 12645.5593 1-4 EEL = 163145.7481 VDWAALS = 88300.7304 EELEC = -1235065.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 45239.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702999.2965 EKtot = 193768.7135 EPtot = -896768.0100 BOND = 10087.2352 ANGLE = 26270.5752 DIHED = 38044.7529 1-4 NB = 12529.1213 1-4 EEL = 162981.2349 VDWAALS = 88089.9968 EELEC = -1234770.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 45240.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703002.7009 EKtot = 193841.9312 EPtot = -896844.6322 BOND = 9898.4643 ANGLE = 26284.0258 DIHED = 38021.9798 1-4 NB = 12627.6858 1-4 EEL = 163024.3072 VDWAALS = 89091.6035 EELEC = -1235792.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 45241.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702998.5847 EKtot = 193347.0150 EPtot = -896345.5996 BOND = 10048.5075 ANGLE = 26324.4456 DIHED = 38021.6230 1-4 NB = 12589.9581 1-4 EEL = 163129.4798 VDWAALS = 87370.8898 EELEC = -1233830.5033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 45242.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702998.2480 EKtot = 194035.5835 EPtot = -897033.8315 BOND = 10053.1293 ANGLE = 26216.3158 DIHED = 38033.8874 1-4 NB = 12592.0300 1-4 EEL = 163301.5009 VDWAALS = 88221.4450 EELEC = -1235452.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 45243.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702999.9785 EKtot = 193951.2081 EPtot = -896951.1867 BOND = 9924.0067 ANGLE = 26224.8361 DIHED = 37898.6405 1-4 NB = 12617.0832 1-4 EEL = 162958.1958 VDWAALS = 87321.8019 EELEC = -1233895.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 45244.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702999.0955 EKtot = 193775.5224 EPtot = -896774.6179 BOND = 9877.6728 ANGLE = 26297.7432 DIHED = 37952.9157 1-4 NB = 12595.0492 1-4 EEL = 163146.2486 VDWAALS = 88360.0202 EELEC = -1235004.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 45245.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -702996.9248 EKtot = 194400.4245 EPtot = -897397.3493 BOND = 9953.6865 ANGLE = 26074.4024 DIHED = 37877.4227 1-4 NB = 12550.8978 1-4 EEL = 162978.0457 VDWAALS = 88906.1844 EELEC = -1235737.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 45246.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702998.2693 EKtot = 193757.5955 EPtot = -896755.8647 BOND = 10015.0529 ANGLE = 26137.4133 DIHED = 37988.1805 1-4 NB = 12614.1629 1-4 EEL = 163078.3179 VDWAALS = 88395.4985 EELEC = -1234984.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 45247.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -702999.0540 EKtot = 194289.0502 EPtot = -897288.1042 BOND = 9837.6682 ANGLE = 26211.4376 DIHED = 37978.7946 1-4 NB = 12621.6467 1-4 EEL = 162957.2474 VDWAALS = 88247.6027 EELEC = -1235142.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 45248.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702995.7219 EKtot = 193447.0740 EPtot = -896442.7959 BOND = 9923.8636 ANGLE = 26289.7118 DIHED = 37980.7848 1-4 NB = 12618.9068 1-4 EEL = 163097.5852 VDWAALS = 87389.3695 EELEC = -1233743.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 45249.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -702997.8085 EKtot = 193137.2144 EPtot = -896135.0229 BOND = 9963.9067 ANGLE = 26281.8563 DIHED = 37899.7472 1-4 NB = 12719.1815 1-4 EEL = 163157.2931 VDWAALS = 88083.3537 EELEC = -1234240.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 45250.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703001.8668 EKtot = 193560.7878 EPtot = -896562.6546 BOND = 9878.2654 ANGLE = 26322.6698 DIHED = 38062.8589 1-4 NB = 12647.9961 1-4 EEL = 163111.8783 VDWAALS = 87536.4162 EELEC = -1234122.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 45251.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703000.0419 EKtot = 193724.0031 EPtot = -896724.0451 BOND = 9991.0121 ANGLE = 26023.5625 DIHED = 38035.7429 1-4 NB = 12579.7162 1-4 EEL = 163065.9728 VDWAALS = 88275.5019 EELEC = -1234695.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 45252.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702996.6019 EKtot = 193635.7979 EPtot = -896632.3998 BOND = 9906.7187 ANGLE = 26145.5250 DIHED = 37956.0908 1-4 NB = 12628.9245 1-4 EEL = 163124.8238 VDWAALS = 87639.4944 EELEC = -1234033.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 45253.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702998.0272 EKtot = 194211.1947 EPtot = -897209.2219 BOND = 9916.0908 ANGLE = 26217.0835 DIHED = 37984.9007 1-4 NB = 12592.9589 1-4 EEL = 162905.8583 VDWAALS = 89199.7899 EELEC = -1236025.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 45254.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702999.6958 EKtot = 193986.1098 EPtot = -896985.8056 BOND = 9772.9113 ANGLE = 26184.8815 DIHED = 38000.2636 1-4 NB = 12595.5853 1-4 EEL = 162954.9638 VDWAALS = 88048.5552 EELEC = -1234542.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 45255.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702998.9274 EKtot = 193886.7769 EPtot = -896885.7043 BOND = 9947.2278 ANGLE = 26185.3791 DIHED = 38083.0247 1-4 NB = 12638.1116 1-4 EEL = 163020.6661 VDWAALS = 87671.8754 EELEC = -1234431.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 45256.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702997.9607 EKtot = 193941.6287 EPtot = -896939.5894 BOND = 9924.8604 ANGLE = 26209.5277 DIHED = 37900.3285 1-4 NB = 12702.7251 1-4 EEL = 163161.9700 VDWAALS = 87575.9145 EELEC = -1234414.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 45257.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702996.7543 EKtot = 193792.6545 EPtot = -896789.4089 BOND = 9907.7087 ANGLE = 26461.7593 DIHED = 37962.0186 1-4 NB = 12568.5100 1-4 EEL = 163200.6088 VDWAALS = 88354.6481 EELEC = -1235244.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 45258.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703000.2545 EKtot = 194181.6808 EPtot = -897181.9353 BOND = 10059.5860 ANGLE = 26187.5114 DIHED = 37986.0395 1-4 NB = 12597.7642 1-4 EEL = 163199.7435 VDWAALS = 88149.7160 EELEC = -1235362.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 45259.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702999.7770 EKtot = 193444.6075 EPtot = -896444.3845 BOND = 9944.6153 ANGLE = 26356.4004 DIHED = 37931.5782 1-4 NB = 12561.8212 1-4 EEL = 162801.1953 VDWAALS = 88588.8974 EELEC = -1234628.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 45260.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703000.7332 EKtot = 193987.3813 EPtot = -896988.1145 BOND = 9910.2544 ANGLE = 26082.5271 DIHED = 37963.0835 1-4 NB = 12532.7965 1-4 EEL = 163001.5891 VDWAALS = 88525.2633 EELEC = -1235003.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 45261.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702997.2373 EKtot = 193324.8999 EPtot = -896322.1371 BOND = 9808.5920 ANGLE = 26412.5183 DIHED = 37959.4577 1-4 NB = 12508.5858 1-4 EEL = 163036.3819 VDWAALS = 87475.5252 EELEC = -1233523.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 45262.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702995.4265 EKtot = 193692.5402 EPtot = -896687.9667 BOND = 9942.6202 ANGLE = 26376.6188 DIHED = 38177.7713 1-4 NB = 12634.5153 1-4 EEL = 163067.6333 VDWAALS = 87997.4521 EELEC = -1234884.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 45263.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702996.9888 EKtot = 194028.3604 EPtot = -897025.3492 BOND = 9948.5076 ANGLE = 26406.5659 DIHED = 37927.0889 1-4 NB = 12667.7515 1-4 EEL = 162911.3219 VDWAALS = 87558.3605 EELEC = -1234444.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 45264.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702996.8298 EKtot = 193770.5642 EPtot = -896767.3940 BOND = 9980.7865 ANGLE = 26322.8879 DIHED = 38018.1122 1-4 NB = 12545.7929 1-4 EEL = 162821.0502 VDWAALS = 87182.2719 EELEC = -1233638.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 45265.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -702998.0726 EKtot = 194299.1807 EPtot = -897297.2533 BOND = 10158.2692 ANGLE = 26237.7489 DIHED = 38056.7332 1-4 NB = 12587.6295 1-4 EEL = 162904.3861 VDWAALS = 88188.1435 EELEC = -1235430.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 45266.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703000.3950 EKtot = 193639.1452 EPtot = -896639.5401 BOND = 9922.5121 ANGLE = 26391.0078 DIHED = 38067.5802 1-4 NB = 12640.0698 1-4 EEL = 162963.2107 VDWAALS = 88297.2074 EELEC = -1234921.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 45267.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702998.0662 EKtot = 193592.1555 EPtot = -896590.2217 BOND = 9842.6820 ANGLE = 26404.2833 DIHED = 37929.7381 1-4 NB = 12625.5770 1-4 EEL = 162947.6984 VDWAALS = 87988.0267 EELEC = -1234328.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 45268.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702997.5645 EKtot = 193721.2692 EPtot = -896718.8337 BOND = 10046.5626 ANGLE = 26319.6492 DIHED = 37957.5670 1-4 NB = 12555.3559 1-4 EEL = 163014.8447 VDWAALS = 88513.0074 EELEC = -1235125.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 45269.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702997.8387 EKtot = 193678.9603 EPtot = -896676.7990 BOND = 10006.8238 ANGLE = 26497.8314 DIHED = 38030.2566 1-4 NB = 12534.0833 1-4 EEL = 162933.4151 VDWAALS = 88304.7636 EELEC = -1234983.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 45270.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702995.8632 EKtot = 193622.8374 EPtot = -896618.7006 BOND = 10080.5547 ANGLE = 26322.2189 DIHED = 38024.4632 1-4 NB = 12553.2981 1-4 EEL = 162906.1342 VDWAALS = 88550.5547 EELEC = -1235055.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 45271.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703000.0623 EKtot = 193442.5891 EPtot = -896442.6514 BOND = 9931.7951 ANGLE = 26055.8807 DIHED = 38097.7792 1-4 NB = 12555.7466 1-4 EEL = 163015.9988 VDWAALS = 87489.8000 EELEC = -1233589.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 45272.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702998.6298 EKtot = 193456.9724 EPtot = -896455.6022 BOND = 9902.5215 ANGLE = 26284.1664 DIHED = 37928.8957 1-4 NB = 12639.4603 1-4 EEL = 163105.6358 VDWAALS = 88200.8905 EELEC = -1234517.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 45273.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702997.9666 EKtot = 193610.6998 EPtot = -896608.6664 BOND = 10038.2309 ANGLE = 26199.2163 DIHED = 37976.8084 1-4 NB = 12584.9479 1-4 EEL = 163063.4927 VDWAALS = 88437.4126 EELEC = -1234908.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 45274.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702998.9564 EKtot = 193966.4895 EPtot = -896965.4460 BOND = 10067.5789 ANGLE = 26411.4380 DIHED = 37907.5632 1-4 NB = 12644.7857 1-4 EEL = 162895.2849 VDWAALS = 88357.9466 EELEC = -1235250.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 45275.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702997.7357 EKtot = 193719.0946 EPtot = -896716.8302 BOND = 9925.7346 ANGLE = 26269.3165 DIHED = 37961.8746 1-4 NB = 12644.8552 1-4 EEL = 163172.7156 VDWAALS = 88116.2608 EELEC = -1234807.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 45276.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -702996.6866 EKtot = 193243.8795 EPtot = -896240.5660 BOND = 9936.2787 ANGLE = 26296.2490 DIHED = 38069.2725 1-4 NB = 12674.5230 1-4 EEL = 163215.3273 VDWAALS = 88676.5846 EELEC = -1235108.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 45277.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703000.3341 EKtot = 193774.5089 EPtot = -896774.8430 BOND = 9998.6543 ANGLE = 26407.1253 DIHED = 37872.2118 1-4 NB = 12548.0434 1-4 EEL = 162971.2548 VDWAALS = 88406.1561 EELEC = -1234978.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 45278.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703001.3772 EKtot = 193980.2301 EPtot = -896981.6073 BOND = 9885.8803 ANGLE = 26355.1287 DIHED = 38056.3476 1-4 NB = 12589.7014 1-4 EEL = 163010.2099 VDWAALS = 88035.6058 EELEC = -1234914.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 45279.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703000.7800 EKtot = 193634.4141 EPtot = -896635.1941 BOND = 9946.8829 ANGLE = 26292.2118 DIHED = 37971.3913 1-4 NB = 12638.6210 1-4 EEL = 163002.0659 VDWAALS = 87685.8468 EELEC = -1234172.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 45280.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702997.5216 EKtot = 193708.8614 EPtot = -896706.3829 BOND = 9962.6872 ANGLE = 26354.0201 DIHED = 37968.0016 1-4 NB = 12629.4658 1-4 EEL = 163031.3694 VDWAALS = 87610.4744 EELEC = -1234262.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 45281.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702997.5198 EKtot = 193387.5588 EPtot = -896385.0786 BOND = 9972.1636 ANGLE = 26269.9703 DIHED = 38081.2005 1-4 NB = 12596.1580 1-4 EEL = 162854.7594 VDWAALS = 86940.8422 EELEC = -1233100.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 45282.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702998.4338 EKtot = 193935.0643 EPtot = -896933.4981 BOND = 9847.9376 ANGLE = 26131.7173 DIHED = 38121.8763 1-4 NB = 12643.2619 1-4 EEL = 163047.1008 VDWAALS = 89030.2746 EELEC = -1235755.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 45283.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703002.2764 EKtot = 193550.5866 EPtot = -896552.8630 BOND = 9776.8360 ANGLE = 26371.9615 DIHED = 38019.5003 1-4 NB = 12610.2456 1-4 EEL = 162967.6388 VDWAALS = 88577.2796 EELEC = -1234876.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 45284.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703000.9270 EKtot = 193707.6358 EPtot = -896708.5628 BOND = 9890.1650 ANGLE = 26326.0919 DIHED = 38053.2679 1-4 NB = 12654.5100 1-4 EEL = 163230.3386 VDWAALS = 87566.3552 EELEC = -1234429.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 45285.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703000.4900 EKtot = 194047.2809 EPtot = -897047.7710 BOND = 9878.3701 ANGLE = 26207.8230 DIHED = 38003.8386 1-4 NB = 12688.7535 1-4 EEL = 162972.3643 VDWAALS = 87619.6963 EELEC = -1234418.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 45286.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703001.2574 EKtot = 193392.1009 EPtot = -896393.3583 BOND = 9834.3900 ANGLE = 26374.3492 DIHED = 38036.3199 1-4 NB = 12750.7209 1-4 EEL = 163068.3882 VDWAALS = 88155.3716 EELEC = -1234612.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 45287.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -703003.6841 EKtot = 194249.1298 EPtot = -897252.8139 BOND = 9912.9655 ANGLE = 26064.6151 DIHED = 37965.0532 1-4 NB = 12656.3406 1-4 EEL = 163127.1695 VDWAALS = 88205.7256 EELEC = -1235184.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 45288.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702999.3112 EKtot = 193922.6722 EPtot = -896921.9834 BOND = 9914.5760 ANGLE = 26122.4881 DIHED = 38091.0654 1-4 NB = 12584.0142 1-4 EEL = 163015.6051 VDWAALS = 87752.0407 EELEC = -1234401.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 45289.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -703001.4999 EKtot = 194284.4270 EPtot = -897285.9269 BOND = 9828.3094 ANGLE = 26206.0615 DIHED = 37921.6377 1-4 NB = 12570.6001 1-4 EEL = 163118.9169 VDWAALS = 88248.0846 EELEC = -1235179.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 45290.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702995.4894 EKtot = 193612.6475 EPtot = -896608.1368 BOND = 9858.7791 ANGLE = 26411.0938 DIHED = 38028.8307 1-4 NB = 12505.6086 1-4 EEL = 162932.2812 VDWAALS = 87958.2640 EELEC = -1234302.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 45291.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703000.7913 EKtot = 193781.9336 EPtot = -896782.7249 BOND = 9956.7879 ANGLE = 26215.8406 DIHED = 38002.8464 1-4 NB = 12543.3984 1-4 EEL = 163079.1524 VDWAALS = 87592.9375 EELEC = -1234173.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 45292.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702997.9110 EKtot = 193895.5979 EPtot = -896893.5089 BOND = 9975.1369 ANGLE = 26516.5701 DIHED = 37946.1683 1-4 NB = 12494.8510 1-4 EEL = 163093.2721 VDWAALS = 88055.2128 EELEC = -1234974.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 45293.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702998.3883 EKtot = 193957.4015 EPtot = -896955.7897 BOND = 9938.1278 ANGLE = 25974.0296 DIHED = 38038.1190 1-4 NB = 12706.1529 1-4 EEL = 163110.5367 VDWAALS = 88147.7031 EELEC = -1234870.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 45294.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702995.1139 EKtot = 193235.9909 EPtot = -896231.1049 BOND = 9947.5617 ANGLE = 26030.3767 DIHED = 38022.5903 1-4 NB = 12606.9139 1-4 EEL = 163310.9751 VDWAALS = 88478.5848 EELEC = -1234628.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 45295.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703001.0451 EKtot = 193739.6893 EPtot = -896740.7344 BOND = 9844.6746 ANGLE = 26140.2487 DIHED = 37980.2650 1-4 NB = 12583.6970 1-4 EEL = 163304.9145 VDWAALS = 88733.5758 EELEC = -1235328.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 45296.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702997.3788 EKtot = 193512.5174 EPtot = -896509.8962 BOND = 9767.2213 ANGLE = 26239.7630 DIHED = 38081.8938 1-4 NB = 12609.6366 1-4 EEL = 163091.0359 VDWAALS = 88524.9560 EELEC = -1234824.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 45297.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702997.3227 EKtot = 193499.8912 EPtot = -896497.2139 BOND = 9875.0529 ANGLE = 26223.6214 DIHED = 38057.5039 1-4 NB = 12667.2071 1-4 EEL = 163107.5609 VDWAALS = 87857.8451 EELEC = -1234286.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 45298.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702998.9239 EKtot = 193631.7569 EPtot = -896630.6808 BOND = 9899.5228 ANGLE = 26102.7888 DIHED = 38136.0525 1-4 NB = 12653.6156 1-4 EEL = 163186.7327 VDWAALS = 87741.4755 EELEC = -1234350.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 45299.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702996.7762 EKtot = 193275.1207 EPtot = -896271.8969 BOND = 9847.3839 ANGLE = 26078.4721 DIHED = 38009.5228 1-4 NB = 12678.6007 1-4 EEL = 163372.3642 VDWAALS = 88067.4362 EELEC = -1234325.6767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 45300.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702995.3849 EKtot = 194031.7799 EPtot = -897027.1648 BOND = 9861.2241 ANGLE = 26506.5083 DIHED = 38021.9114 1-4 NB = 12498.8012 1-4 EEL = 163024.7314 VDWAALS = 87267.1889 EELEC = -1234207.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 45300.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703000.3588 EKtot = 193731.3950 EPtot = -896731.7538 BOND = 9937.7154 ANGLE = 26273.8488 DIHED = 37974.8915 1-4 NB = 12617.5407 1-4 EEL = 163094.7717 VDWAALS = 88035.5107 EELEC = -1234666.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 45300.000 TEMP(K) = 0.43 PRESS = 0.0 Etot = 2.8968 EKtot = 276.9028 EPtot = 277.5667 BOND = 81.9853 ANGLE = 128.4237 DIHED = 69.2472 1-4 NB = 49.2094 1-4 EEL = 121.3839 VDWAALS = 438.2442 EELEC = 577.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.2285 Ewald error estimate: 0.2835E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11933.69 18.10 | Nonbond 51226.65 77.69 | Bond 21.71 0.03 | Angle 192.59 0.29 | Dihedral 625.95 0.95 | Shake 873.62 1.32 | RunMD 1063.45 1.61 | Other 1.18 0.00 | ------------------------------ | Total 65938.85 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2813.24 4.27 | Build List 2386.89 3.62 | --------------------------------- | Total 5200.13 7.89 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 34759.67 52.72 | Exclude Masked 665.69 1.01 | Other 2286.96 3.47 | --------------------------------- | Total 37712.32 57.19 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 531.14 0.81 | Grid Charges 776.10 1.18 | Scalar Sum 2005.37 3.04 | Gradient Sum 1097.43 1.66 | FFT 3737.28 5.67 | --------------------------------- | Total 8147.32 12.36 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.52 0.22 | Image Reassign 21.81 0.03 | FFT Reassign 0.15 0.00 | ------------------------------------ | Total 166.47 0.25 | Master Setup CPU time: 2.81 seconds | Master NonSetup CPU time: 68005.77 seconds | Master Total CPU time: 68008.58 seconds 18.89 hours | Master Setup wall time: 3 seconds | Master NonSetup wall time: 68720 seconds | Master Total wall time: 68723 seconds 19.09 hours