------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 07/13/2008 at 15:05:45 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod57.out | INPCRD: 128_1XCK_hepta_MGATP_prod56.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod57.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod57.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_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | 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 = 57300.000 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 11354929 | Nonbonded Pairs Initial Allocation: 1885438 | Running AMBER/MPI version on 128 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 = 0.8987E-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) = 57301.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702926.9321 EKtot = 194002.4905 EPtot = -896929.4226 BOND = 9841.9511 ANGLE = 26194.4204 DIHED = 37844.0468 1-4 NB = 12635.2486 1-4 EEL = 163325.0119 VDWAALS = 87713.7383 EELEC = -1234483.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 57302.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702917.9551 EKtot = 193789.4185 EPtot = -896707.3736 BOND = 9990.1626 ANGLE = 26336.0321 DIHED = 37872.8850 1-4 NB = 12657.4408 1-4 EEL = 163173.5344 VDWAALS = 87828.8929 EELEC = -1234566.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 57303.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702924.7386 EKtot = 193994.4169 EPtot = -896919.1556 BOND = 9876.7750 ANGLE = 26093.5431 DIHED = 38071.6942 1-4 NB = 12590.4030 1-4 EEL = 163228.6367 VDWAALS = 87680.9086 EELEC = -1234461.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 57304.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702921.2540 EKtot = 193461.8367 EPtot = -896383.0908 BOND = 9895.1882 ANGLE = 26320.6638 DIHED = 37925.5093 1-4 NB = 12632.2553 1-4 EEL = 163037.9442 VDWAALS = 86900.7882 EELEC = -1233095.4397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 57305.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702921.6104 EKtot = 194000.3824 EPtot = -896921.9928 BOND = 10110.8262 ANGLE = 26361.2918 DIHED = 38089.4175 1-4 NB = 12614.7911 1-4 EEL = 163065.3545 VDWAALS = 87762.2152 EELEC = -1234925.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 57306.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702922.1489 EKtot = 193892.3307 EPtot = -896814.4796 BOND = 9860.6761 ANGLE = 26660.9914 DIHED = 37971.0597 1-4 NB = 12646.1137 1-4 EEL = 162933.4912 VDWAALS = 88711.9947 EELEC = -1235598.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 57307.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702924.3206 EKtot = 193417.3428 EPtot = -896341.6634 BOND = 9978.9506 ANGLE = 26256.0034 DIHED = 38086.2831 1-4 NB = 12762.4903 1-4 EEL = 163089.2824 VDWAALS = 88394.0022 EELEC = -1234908.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 57308.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702919.7570 EKtot = 193542.2974 EPtot = -896462.0543 BOND = 10002.0234 ANGLE = 26537.1053 DIHED = 38065.9272 1-4 NB = 12580.8772 1-4 EEL = 163012.2345 VDWAALS = 87581.1747 EELEC = -1234241.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 57309.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702923.4596 EKtot = 193665.7031 EPtot = -896589.1628 BOND = 10001.2564 ANGLE = 26291.9409 DIHED = 38063.5341 1-4 NB = 12619.1472 1-4 EEL = 163131.9285 VDWAALS = 88467.5011 EELEC = -1235164.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 57310.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702924.4751 EKtot = 193554.1414 EPtot = -896478.6165 BOND = 10051.9369 ANGLE = 26209.8794 DIHED = 37984.8625 1-4 NB = 12605.3755 1-4 EEL = 163095.9464 VDWAALS = 88206.7567 EELEC = -1234633.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 57311.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702922.8215 EKtot = 193986.2840 EPtot = -896909.1054 BOND = 9684.8119 ANGLE = 26475.1647 DIHED = 38046.6855 1-4 NB = 12627.1079 1-4 EEL = 163186.5679 VDWAALS = 88667.1924 EELEC = -1235596.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 57312.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702924.4762 EKtot = 193756.4071 EPtot = -896680.8834 BOND = 9998.8763 ANGLE = 26240.1553 DIHED = 37967.0998 1-4 NB = 12576.3420 1-4 EEL = 162993.2484 VDWAALS = 88113.3549 EELEC = -1234569.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 57313.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702923.7598 EKtot = 193670.4571 EPtot = -896594.2169 BOND = 9905.3829 ANGLE = 26256.2222 DIHED = 38225.8104 1-4 NB = 12551.5975 1-4 EEL = 162924.0977 VDWAALS = 88152.0275 EELEC = -1234609.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 57314.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702919.8207 EKtot = 193958.9966 EPtot = -896878.8173 BOND = 9975.4501 ANGLE = 26083.7968 DIHED = 37985.1880 1-4 NB = 12648.4442 1-4 EEL = 163141.8329 VDWAALS = 87759.5801 EELEC = -1234473.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 57315.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702922.7938 EKtot = 193894.7643 EPtot = -896817.5581 BOND = 9844.2097 ANGLE = 26282.8082 DIHED = 38021.2575 1-4 NB = 12606.6088 1-4 EEL = 163024.8586 VDWAALS = 88180.9568 EELEC = -1234778.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 57316.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702923.3525 EKtot = 193467.0806 EPtot = -896390.4331 BOND = 9993.1986 ANGLE = 26276.4602 DIHED = 38079.8470 1-4 NB = 12676.7772 1-4 EEL = 163082.4901 VDWAALS = 88454.8838 EELEC = -1234954.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 57317.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702919.9544 EKtot = 193667.9433 EPtot = -896587.8977 BOND = 9949.5447 ANGLE = 26284.4692 DIHED = 38008.7266 1-4 NB = 12676.6599 1-4 EEL = 163149.3895 VDWAALS = 87947.8123 EELEC = -1234604.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 57318.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702922.6268 EKtot = 193644.2742 EPtot = -896566.9010 BOND = 9993.0355 ANGLE = 26420.5708 DIHED = 38125.2844 1-4 NB = 12616.5004 1-4 EEL = 163211.5077 VDWAALS = 88080.1003 EELEC = -1235013.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 57319.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702926.5042 EKtot = 194294.3308 EPtot = -897220.8350 BOND = 9932.7101 ANGLE = 26395.0715 DIHED = 38026.4622 1-4 NB = 12646.0850 1-4 EEL = 163007.4479 VDWAALS = 87678.9168 EELEC = -1234907.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 57320.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702926.7440 EKtot = 193577.7178 EPtot = -896504.4619 BOND = 9971.4227 ANGLE = 26448.4931 DIHED = 38069.8864 1-4 NB = 12629.6039 1-4 EEL = 162968.8151 VDWAALS = 88790.3082 EELEC = -1235382.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 57321.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702919.8873 EKtot = 193534.8126 EPtot = -896454.6998 BOND = 10069.5815 ANGLE = 26459.5080 DIHED = 38014.1597 1-4 NB = 12632.1248 1-4 EEL = 163128.5477 VDWAALS = 88455.2590 EELEC = -1235213.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 57322.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702927.6387 EKtot = 193825.0967 EPtot = -896752.7354 BOND = 10046.9665 ANGLE = 26198.6071 DIHED = 38100.4748 1-4 NB = 12672.8861 1-4 EEL = 163068.2516 VDWAALS = 87793.1605 EELEC = -1234633.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 57323.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702924.0297 EKtot = 193905.4787 EPtot = -896829.5084 BOND = 9960.8471 ANGLE = 26401.5270 DIHED = 37977.4715 1-4 NB = 12607.5677 1-4 EEL = 162963.6296 VDWAALS = 88419.4857 EELEC = -1235160.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 57324.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702927.3637 EKtot = 193403.8580 EPtot = -896331.2217 BOND = 9989.6315 ANGLE = 26499.8598 DIHED = 37930.5960 1-4 NB = 12633.7216 1-4 EEL = 163019.4220 VDWAALS = 87939.7430 EELEC = -1234344.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 57325.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702926.1875 EKtot = 193930.6218 EPtot = -896856.8093 BOND = 9981.5513 ANGLE = 26322.4852 DIHED = 37808.0069 1-4 NB = 12673.4861 1-4 EEL = 163088.0476 VDWAALS = 87718.1210 EELEC = -1234448.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 57326.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702925.2846 EKtot = 193799.9839 EPtot = -896725.2685 BOND = 9871.3111 ANGLE = 26408.2413 DIHED = 37967.7278 1-4 NB = 12632.6701 1-4 EEL = 163281.4485 VDWAALS = 87960.9098 EELEC = -1234847.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 57327.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702922.9193 EKtot = 193699.7113 EPtot = -896622.6306 BOND = 10060.0437 ANGLE = 26207.6825 DIHED = 38129.8488 1-4 NB = 12618.7190 1-4 EEL = 162933.1171 VDWAALS = 87770.1485 EELEC = -1234342.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 57328.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702920.7921 EKtot = 193948.7783 EPtot = -896869.5703 BOND = 9916.6995 ANGLE = 26337.2999 DIHED = 37915.4591 1-4 NB = 12669.7977 1-4 EEL = 163171.8705 VDWAALS = 87756.4490 EELEC = -1234637.1461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 57329.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702922.2737 EKtot = 193728.8414 EPtot = -896651.1151 BOND = 9876.4145 ANGLE = 26205.3508 DIHED = 37918.4437 1-4 NB = 12514.3672 1-4 EEL = 162945.5515 VDWAALS = 88056.0601 EELEC = -1234167.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 57330.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702922.0383 EKtot = 193473.7452 EPtot = -896395.7835 BOND = 9921.0296 ANGLE = 26465.8631 DIHED = 37989.8542 1-4 NB = 12497.5181 1-4 EEL = 162876.0354 VDWAALS = 87673.1183 EELEC = -1233819.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 57331.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702921.7369 EKtot = 193705.8909 EPtot = -896627.6278 BOND = 9829.0100 ANGLE = 26310.6063 DIHED = 37915.4724 1-4 NB = 12667.8101 1-4 EEL = 163085.9799 VDWAALS = 88424.9909 EELEC = -1234861.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 57332.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702923.7892 EKtot = 193602.9611 EPtot = -896526.7503 BOND = 10008.5869 ANGLE = 26274.0120 DIHED = 38079.6865 1-4 NB = 12612.9492 1-4 EEL = 163023.6516 VDWAALS = 88073.3839 EELEC = -1234599.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 57333.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702921.1545 EKtot = 193342.0376 EPtot = -896263.1921 BOND = 9924.9716 ANGLE = 26376.8903 DIHED = 38031.0727 1-4 NB = 12569.8578 1-4 EEL = 163020.5452 VDWAALS = 87759.2882 EELEC = -1233945.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 57334.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702920.8558 EKtot = 193769.6909 EPtot = -896690.5467 BOND = 9852.2372 ANGLE = 26286.3483 DIHED = 37955.9543 1-4 NB = 12581.7278 1-4 EEL = 163157.1647 VDWAALS = 87760.9348 EELEC = -1234284.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 57335.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702922.5137 EKtot = 193624.0006 EPtot = -896546.5143 BOND = 9952.8884 ANGLE = 26206.1695 DIHED = 37832.8513 1-4 NB = 12634.5628 1-4 EEL = 163102.1927 VDWAALS = 87682.4033 EELEC = -1233957.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 57336.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702923.8051 EKtot = 193837.5849 EPtot = -896761.3900 BOND = 9846.3738 ANGLE = 26298.4328 DIHED = 38025.5985 1-4 NB = 12486.6054 1-4 EEL = 163097.4045 VDWAALS = 87576.8789 EELEC = -1234092.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 57337.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702925.9634 EKtot = 194028.9516 EPtot = -896954.9150 BOND = 9913.4298 ANGLE = 26211.7027 DIHED = 37965.9165 1-4 NB = 12562.5271 1-4 EEL = 162941.4728 VDWAALS = 87739.7237 EELEC = -1234289.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 57338.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702923.6715 EKtot = 193486.6509 EPtot = -896410.3223 BOND = 10028.4390 ANGLE = 26241.8165 DIHED = 37887.4704 1-4 NB = 12668.7462 1-4 EEL = 163089.8244 VDWAALS = 87766.9729 EELEC = -1234093.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 57339.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702923.9032 EKtot = 193546.1404 EPtot = -896470.0437 BOND = 9842.3322 ANGLE = 26116.4590 DIHED = 37885.2906 1-4 NB = 12696.1107 1-4 EEL = 163431.6579 VDWAALS = 88149.6633 EELEC = -1234591.5574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 57340.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702927.2634 EKtot = 193515.4697 EPtot = -896442.7331 BOND = 9825.9468 ANGLE = 26321.7461 DIHED = 37981.3228 1-4 NB = 12588.6707 1-4 EEL = 162952.1770 VDWAALS = 87848.9570 EELEC = -1233961.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 57341.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702923.9334 EKtot = 193759.4451 EPtot = -896683.3785 BOND = 10082.6479 ANGLE = 26336.9780 DIHED = 38054.3632 1-4 NB = 12532.5090 1-4 EEL = 162834.7329 VDWAALS = 87240.4594 EELEC = -1233765.0689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 57342.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702924.1173 EKtot = 193654.3080 EPtot = -896578.4253 BOND = 9958.3136 ANGLE = 26355.4551 DIHED = 37941.8449 1-4 NB = 12627.3386 1-4 EEL = 163336.0403 VDWAALS = 87891.7245 EELEC = -1234689.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 57343.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702923.2421 EKtot = 193736.6318 EPtot = -896659.8739 BOND = 9916.6173 ANGLE = 26346.2199 DIHED = 38076.2543 1-4 NB = 12552.2784 1-4 EEL = 163176.3835 VDWAALS = 87304.9965 EELEC = -1234032.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 57344.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702929.5455 EKtot = 193884.0206 EPtot = -896813.5661 BOND = 9942.7447 ANGLE = 26116.0693 DIHED = 37918.1696 1-4 NB = 12595.3964 1-4 EEL = 162969.6607 VDWAALS = 87801.5545 EELEC = -1234157.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 57345.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702920.3296 EKtot = 193694.7698 EPtot = -896615.0995 BOND = 9946.7343 ANGLE = 26358.8900 DIHED = 37864.0856 1-4 NB = 12608.1768 1-4 EEL = 163280.9179 VDWAALS = 87998.9011 EELEC = -1234672.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 57346.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702926.7761 EKtot = 193779.3487 EPtot = -896706.1248 BOND = 9763.2649 ANGLE = 26542.8704 DIHED = 37892.8191 1-4 NB = 12552.4181 1-4 EEL = 162912.9824 VDWAALS = 88395.9780 EELEC = -1234766.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 57347.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702923.6981 EKtot = 193476.4621 EPtot = -896400.1602 BOND = 9989.8907 ANGLE = 26364.0539 DIHED = 38083.6553 1-4 NB = 12646.4400 1-4 EEL = 163188.9902 VDWAALS = 88116.6310 EELEC = -1234789.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 57348.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702924.1547 EKtot = 193970.2380 EPtot = -896894.3928 BOND = 10004.7736 ANGLE = 26299.6435 DIHED = 37982.6046 1-4 NB = 12628.7631 1-4 EEL = 162994.4022 VDWAALS = 88528.5740 EELEC = -1235333.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 57349.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702919.5102 EKtot = 193625.7910 EPtot = -896545.3012 BOND = 10020.5093 ANGLE = 26210.0744 DIHED = 37895.5702 1-4 NB = 12522.6422 1-4 EEL = 163044.7041 VDWAALS = 88198.5562 EELEC = -1234437.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 57350.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702925.3180 EKtot = 193602.3475 EPtot = -896527.6655 BOND = 10106.1802 ANGLE = 26311.6110 DIHED = 38005.1887 1-4 NB = 12532.1932 1-4 EEL = 162929.3457 VDWAALS = 88208.6333 EELEC = -1234620.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 57351.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702924.7948 EKtot = 193884.3038 EPtot = -896809.0986 BOND = 9956.4745 ANGLE = 26137.9013 DIHED = 37880.5681 1-4 NB = 12700.7399 1-4 EEL = 163223.2041 VDWAALS = 87017.7459 EELEC = -1233725.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 57352.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702925.8208 EKtot = 193853.6634 EPtot = -896779.4842 BOND = 10009.5506 ANGLE = 26310.9442 DIHED = 38022.1288 1-4 NB = 12595.5997 1-4 EEL = 162965.4116 VDWAALS = 88501.7047 EELEC = -1235184.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 57353.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702925.5215 EKtot = 193821.1859 EPtot = -896746.7074 BOND = 10074.2495 ANGLE = 26375.4490 DIHED = 38024.8538 1-4 NB = 12589.7543 1-4 EEL = 163083.5488 VDWAALS = 87868.9345 EELEC = -1234763.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 57354.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702921.2966 EKtot = 193487.0176 EPtot = -896408.3142 BOND = 10006.7359 ANGLE = 26420.1732 DIHED = 37907.1882 1-4 NB = 12629.2242 1-4 EEL = 163293.1369 VDWAALS = 88066.9860 EELEC = -1234731.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 57355.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702923.6313 EKtot = 193839.3478 EPtot = -896762.9791 BOND = 9968.8244 ANGLE = 26319.2994 DIHED = 38090.8238 1-4 NB = 12522.3407 1-4 EEL = 163221.8890 VDWAALS = 88658.7107 EELEC = -1235544.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 57356.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702924.8180 EKtot = 193814.3532 EPtot = -896739.1712 BOND = 9913.4356 ANGLE = 26427.1936 DIHED = 37993.1082 1-4 NB = 12692.4723 1-4 EEL = 163101.3115 VDWAALS = 88361.6339 EELEC = -1235228.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 57357.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702924.2818 EKtot = 193279.8159 EPtot = -896204.0976 BOND = 9905.5724 ANGLE = 26546.5869 DIHED = 38130.5021 1-4 NB = 12565.7356 1-4 EEL = 163224.3325 VDWAALS = 87954.8167 EELEC = -1234531.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 57358.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702926.8248 EKtot = 193418.5790 EPtot = -896345.4038 BOND = 10022.5974 ANGLE = 26333.9352 DIHED = 38030.8714 1-4 NB = 12543.9590 1-4 EEL = 162962.3302 VDWAALS = 87871.5358 EELEC = -1234110.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 57359.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702928.2640 EKtot = 194045.3796 EPtot = -896973.6436 BOND = 9883.9332 ANGLE = 26098.8261 DIHED = 38003.6597 1-4 NB = 12661.1916 1-4 EEL = 162921.9712 VDWAALS = 88980.4956 EELEC = -1235523.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 57360.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702925.9969 EKtot = 193444.7984 EPtot = -896370.7953 BOND = 10022.9937 ANGLE = 26150.8389 DIHED = 38057.7617 1-4 NB = 12589.0817 1-4 EEL = 163024.4066 VDWAALS = 88501.0459 EELEC = -1234716.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 57361.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702923.0267 EKtot = 193763.8386 EPtot = -896686.8653 BOND = 9917.1249 ANGLE = 26326.8301 DIHED = 37946.8958 1-4 NB = 12635.8852 1-4 EEL = 163007.6985 VDWAALS = 87977.8159 EELEC = -1234499.1157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 57362.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702928.0670 EKtot = 194196.3461 EPtot = -897124.4131 BOND = 10031.1530 ANGLE = 26120.7738 DIHED = 38141.6201 1-4 NB = 12587.9102 1-4 EEL = 163105.7629 VDWAALS = 87934.3498 EELEC = -1235045.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 57363.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702928.2985 EKtot = 193801.6857 EPtot = -896729.9843 BOND = 9898.5259 ANGLE = 26182.6625 DIHED = 37985.8473 1-4 NB = 12609.9424 1-4 EEL = 163086.8515 VDWAALS = 87477.5084 EELEC = -1233971.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 57364.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702925.7418 EKtot = 193845.9391 EPtot = -896771.6809 BOND = 10000.1420 ANGLE = 26241.9862 DIHED = 38023.2497 1-4 NB = 12591.2024 1-4 EEL = 163018.3367 VDWAALS = 88112.8037 EELEC = -1234759.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 57365.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702926.1262 EKtot = 193912.8821 EPtot = -896839.0083 BOND = 10093.3171 ANGLE = 26146.7070 DIHED = 37987.6651 1-4 NB = 12566.9775 1-4 EEL = 162994.5973 VDWAALS = 87766.8383 EELEC = -1234395.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 57366.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702926.2683 EKtot = 194170.0758 EPtot = -897096.3441 BOND = 9944.6226 ANGLE = 26289.9546 DIHED = 38041.3422 1-4 NB = 12589.9079 1-4 EEL = 163281.9349 VDWAALS = 88273.0343 EELEC = -1235517.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 57367.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702927.5198 EKtot = 194048.0387 EPtot = -896975.5585 BOND = 9967.1062 ANGLE = 26038.4871 DIHED = 37976.9564 1-4 NB = 12646.2413 1-4 EEL = 163207.6501 VDWAALS = 87347.2386 EELEC = -1234159.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 57368.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702925.6652 EKtot = 194264.3645 EPtot = -897190.0296 BOND = 9882.4587 ANGLE = 26245.1723 DIHED = 37858.8424 1-4 NB = 12575.2153 1-4 EEL = 163099.1684 VDWAALS = 87807.1459 EELEC = -1234658.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 57369.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702925.1762 EKtot = 194094.5143 EPtot = -897019.6905 BOND = 9771.7429 ANGLE = 26303.4128 DIHED = 37937.6150 1-4 NB = 12608.7377 1-4 EEL = 163292.1901 VDWAALS = 88250.4736 EELEC = -1235183.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 57370.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702922.3786 EKtot = 194072.9450 EPtot = -896995.3236 BOND = 9862.7068 ANGLE = 26484.9247 DIHED = 37958.3368 1-4 NB = 12543.4675 1-4 EEL = 163155.3573 VDWAALS = 88763.9278 EELEC = -1235764.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 57371.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702921.9574 EKtot = 193545.8808 EPtot = -896467.8381 BOND = 9955.0864 ANGLE = 26254.9816 DIHED = 38047.7212 1-4 NB = 12562.4252 1-4 EEL = 162990.5807 VDWAALS = 87508.8466 EELEC = -1233787.4799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 57372.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702922.9029 EKtot = 193707.8128 EPtot = -896630.7157 BOND = 9773.2167 ANGLE = 26169.4865 DIHED = 37986.1063 1-4 NB = 12669.5577 1-4 EEL = 163219.5246 VDWAALS = 88382.3080 EELEC = -1234830.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 57373.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702925.8266 EKtot = 194313.6230 EPtot = -897239.4496 BOND = 9915.9220 ANGLE = 26092.8072 DIHED = 38042.1837 1-4 NB = 12579.4605 1-4 EEL = 162997.2048 VDWAALS = 87590.9640 EELEC = -1234457.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 57374.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702922.0386 EKtot = 193589.6176 EPtot = -896511.6562 BOND = 9965.9834 ANGLE = 26115.2172 DIHED = 38017.1874 1-4 NB = 12708.4673 1-4 EEL = 163320.4528 VDWAALS = 87917.6196 EELEC = -1234556.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 57375.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702919.9810 EKtot = 193700.7374 EPtot = -896620.7183 BOND = 9995.0376 ANGLE = 26216.9759 DIHED = 37981.3262 1-4 NB = 12586.3012 1-4 EEL = 163157.6385 VDWAALS = 88091.2130 EELEC = -1234649.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 57376.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702922.1463 EKtot = 193528.0069 EPtot = -896450.1532 BOND = 9795.2438 ANGLE = 26164.4687 DIHED = 37937.7788 1-4 NB = 12682.0179 1-4 EEL = 163092.9086 VDWAALS = 87551.9111 EELEC = -1233674.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 57377.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702924.1989 EKtot = 193716.0164 EPtot = -896640.2152 BOND = 9773.8119 ANGLE = 26173.9316 DIHED = 37900.2250 1-4 NB = 12683.3538 1-4 EEL = 163287.1432 VDWAALS = 87721.1795 EELEC = -1234179.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 57378.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -702921.9177 EKtot = 193218.5015 EPtot = -896140.4193 BOND = 9976.3539 ANGLE = 26129.1043 DIHED = 38006.5902 1-4 NB = 12644.2043 1-4 EEL = 163145.8420 VDWAALS = 87045.8984 EELEC = -1233088.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 57379.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702925.7915 EKtot = 193905.5959 EPtot = -896831.3873 BOND = 9776.8478 ANGLE = 26030.3935 DIHED = 37869.1486 1-4 NB = 12687.7109 1-4 EEL = 163217.0312 VDWAALS = 88102.3674 EELEC = -1234514.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 57380.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702924.3396 EKtot = 193816.7895 EPtot = -896741.1292 BOND = 9902.2555 ANGLE = 26431.1335 DIHED = 37964.7658 1-4 NB = 12549.0002 1-4 EEL = 163090.8681 VDWAALS = 87467.1167 EELEC = -1234146.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 57381.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702923.7236 EKtot = 193899.7064 EPtot = -896823.4300 BOND = 9950.9010 ANGLE = 26064.1672 DIHED = 37908.2198 1-4 NB = 12631.4600 1-4 EEL = 163125.9959 VDWAALS = 88258.9016 EELEC = -1234763.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 57382.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702921.5399 EKtot = 193758.0006 EPtot = -896679.5405 BOND = 9841.7365 ANGLE = 26313.0893 DIHED = 37842.9343 1-4 NB = 12584.1309 1-4 EEL = 163172.3800 VDWAALS = 87677.0172 EELEC = -1234110.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 57383.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702923.1609 EKtot = 193424.3787 EPtot = -896347.5396 BOND = 9885.6122 ANGLE = 26120.4593 DIHED = 38122.9800 1-4 NB = 12531.6090 1-4 EEL = 162976.7343 VDWAALS = 88816.9516 EELEC = -1234801.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 57384.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702921.6298 EKtot = 193742.1148 EPtot = -896663.7446 BOND = 9929.9093 ANGLE = 26220.5160 DIHED = 38043.3660 1-4 NB = 12618.1368 1-4 EEL = 163052.2061 VDWAALS = 88180.8218 EELEC = -1234708.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 57385.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702926.5821 EKtot = 193733.9519 EPtot = -896660.5340 BOND = 9981.9724 ANGLE = 26125.6088 DIHED = 38072.5017 1-4 NB = 12599.9255 1-4 EEL = 163036.7270 VDWAALS = 87865.8588 EELEC = -1234343.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 57386.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702923.4174 EKtot = 193783.6805 EPtot = -896707.0979 BOND = 9901.9371 ANGLE = 26198.3260 DIHED = 38083.6183 1-4 NB = 12600.5505 1-4 EEL = 163293.0139 VDWAALS = 87734.8009 EELEC = -1234519.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 57387.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702921.0975 EKtot = 193688.2028 EPtot = -896609.3003 BOND = 9920.5495 ANGLE = 26256.6977 DIHED = 37954.9176 1-4 NB = 12650.1257 1-4 EEL = 163087.8794 VDWAALS = 87768.2562 EELEC = -1234247.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 57388.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702922.8186 EKtot = 193738.4971 EPtot = -896661.3157 BOND = 10056.2715 ANGLE = 26224.5465 DIHED = 38014.5702 1-4 NB = 12602.9618 1-4 EEL = 163195.8547 VDWAALS = 88130.2596 EELEC = -1234885.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 57389.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702926.1817 EKtot = 194018.4519 EPtot = -896944.6336 BOND = 9821.4098 ANGLE = 26253.1263 DIHED = 37950.6715 1-4 NB = 12697.7128 1-4 EEL = 163239.5093 VDWAALS = 88542.5425 EELEC = -1235449.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 57390.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702927.4562 EKtot = 193987.4738 EPtot = -896914.9300 BOND = 9862.8666 ANGLE = 26299.6712 DIHED = 37932.4397 1-4 NB = 12615.7446 1-4 EEL = 163304.4187 VDWAALS = 87658.8316 EELEC = -1234588.9025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 57391.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702925.9815 EKtot = 193347.3935 EPtot = -896273.3750 BOND = 9936.3779 ANGLE = 26303.9525 DIHED = 38038.6557 1-4 NB = 12649.2325 1-4 EEL = 162932.1249 VDWAALS = 88112.6237 EELEC = -1234246.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 57392.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702926.6476 EKtot = 193642.5807 EPtot = -896569.2283 BOND = 9933.5337 ANGLE = 26139.6731 DIHED = 37982.5640 1-4 NB = 12608.5905 1-4 EEL = 163131.2053 VDWAALS = 87946.9817 EELEC = -1234311.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 57393.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702923.2574 EKtot = 194154.6562 EPtot = -897077.9136 BOND = 9939.6937 ANGLE = 26254.0491 DIHED = 37946.9209 1-4 NB = 12679.9033 1-4 EEL = 163110.5384 VDWAALS = 88893.3446 EELEC = -1235902.3636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 57394.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702925.8046 EKtot = 194075.3734 EPtot = -897001.1780 BOND = 10002.2753 ANGLE = 26186.0111 DIHED = 37967.5721 1-4 NB = 12581.4328 1-4 EEL = 163022.3276 VDWAALS = 88464.1351 EELEC = -1235224.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 57395.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702924.6281 EKtot = 193837.1136 EPtot = -896761.7418 BOND = 9898.5158 ANGLE = 26271.2467 DIHED = 38038.3156 1-4 NB = 12549.3576 1-4 EEL = 162954.0460 VDWAALS = 88219.6866 EELEC = -1234692.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 57396.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702921.7862 EKtot = 193702.9852 EPtot = -896624.7713 BOND = 10015.1293 ANGLE = 26290.5332 DIHED = 38022.1117 1-4 NB = 12593.9356 1-4 EEL = 163200.1067 VDWAALS = 87063.0504 EELEC = -1233809.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 57397.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702922.8661 EKtot = 193393.0790 EPtot = -896315.9451 BOND = 9865.3196 ANGLE = 26283.8674 DIHED = 37965.6663 1-4 NB = 12691.9079 1-4 EEL = 163102.1103 VDWAALS = 87956.4854 EELEC = -1234181.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 57398.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702923.8242 EKtot = 193787.6460 EPtot = -896711.4702 BOND = 9936.5173 ANGLE = 26132.8346 DIHED = 38086.1492 1-4 NB = 12610.5975 1-4 EEL = 163127.9000 VDWAALS = 88759.3086 EELEC = -1235364.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 57399.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702923.1789 EKtot = 193354.9281 EPtot = -896278.1069 BOND = 10001.1345 ANGLE = 26235.7121 DIHED = 37947.6807 1-4 NB = 12655.0049 1-4 EEL = 163166.0387 VDWAALS = 88212.9791 EELEC = -1234496.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 57400.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702924.9282 EKtot = 193881.1127 EPtot = -896806.0409 BOND = 9848.7188 ANGLE = 26183.5763 DIHED = 37988.1166 1-4 NB = 12492.2416 1-4 EEL = 162989.9193 VDWAALS = 87651.4814 EELEC = -1233960.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 57401.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702925.0710 EKtot = 193267.5151 EPtot = -896192.5861 BOND = 9934.2533 ANGLE = 26384.5348 DIHED = 37920.0379 1-4 NB = 12626.2600 1-4 EEL = 162886.0388 VDWAALS = 87952.4328 EELEC = -1233896.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 57402.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702927.5475 EKtot = 194152.0166 EPtot = -897079.5640 BOND = 9874.0427 ANGLE = 26310.7540 DIHED = 37978.2585 1-4 NB = 12655.1431 1-4 EEL = 163140.3567 VDWAALS = 88262.7289 EELEC = -1235300.8480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 57403.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702927.3550 EKtot = 194138.9798 EPtot = -897066.3348 BOND = 9953.9831 ANGLE = 26275.8116 DIHED = 37914.3263 1-4 NB = 12684.3559 1-4 EEL = 163253.9655 VDWAALS = 88268.5430 EELEC = -1235417.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 57404.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702927.9951 EKtot = 194169.0395 EPtot = -897097.0346 BOND = 9998.0683 ANGLE = 26425.8218 DIHED = 37943.5972 1-4 NB = 12547.7797 1-4 EEL = 163119.6426 VDWAALS = 87853.9107 EELEC = -1234985.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 57405.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702923.7912 EKtot = 193367.1378 EPtot = -896290.9291 BOND = 10004.6910 ANGLE = 26246.8616 DIHED = 38169.4941 1-4 NB = 12585.1627 1-4 EEL = 163122.0344 VDWAALS = 87826.5295 EELEC = -1234245.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 57406.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702924.4739 EKtot = 193766.9002 EPtot = -896691.3741 BOND = 9901.3110 ANGLE = 26226.1676 DIHED = 38023.3322 1-4 NB = 12591.8059 1-4 EEL = 163193.8701 VDWAALS = 87473.9210 EELEC = -1234101.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 57407.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702920.4029 EKtot = 193261.2109 EPtot = -896181.6138 BOND = 9980.8621 ANGLE = 26275.8658 DIHED = 37853.8889 1-4 NB = 12608.0947 1-4 EEL = 163045.2894 VDWAALS = 88538.4820 EELEC = -1234484.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 57408.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702922.1530 EKtot = 193382.1746 EPtot = -896304.3276 BOND = 9951.6117 ANGLE = 26273.8763 DIHED = 37910.6786 1-4 NB = 12581.5079 1-4 EEL = 163139.7300 VDWAALS = 87407.2344 EELEC = -1233568.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 57409.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702926.2224 EKtot = 194180.3370 EPtot = -897106.5594 BOND = 9962.3090 ANGLE = 26171.7453 DIHED = 37938.8250 1-4 NB = 12630.5975 1-4 EEL = 163148.1030 VDWAALS = 88387.0031 EELEC = -1235345.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 57410.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702922.3920 EKtot = 193512.7121 EPtot = -896435.1041 BOND = 9900.4478 ANGLE = 26334.7513 DIHED = 37898.3403 1-4 NB = 12613.0189 1-4 EEL = 163087.4990 VDWAALS = 88334.3588 EELEC = -1234603.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 57411.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702923.3766 EKtot = 193857.5456 EPtot = -896780.9222 BOND = 10034.3674 ANGLE = 26357.2649 DIHED = 37921.9150 1-4 NB = 12593.2638 1-4 EEL = 163029.8007 VDWAALS = 88078.8443 EELEC = -1234796.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 57412.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702920.7085 EKtot = 193844.4254 EPtot = -896765.1339 BOND = 10115.3567 ANGLE = 26324.9286 DIHED = 37903.9968 1-4 NB = 12552.6486 1-4 EEL = 163004.2221 VDWAALS = 88925.5023 EELEC = -1235591.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 57413.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702921.5882 EKtot = 193793.6762 EPtot = -896715.2645 BOND = 9740.5895 ANGLE = 26446.9749 DIHED = 37801.3515 1-4 NB = 12593.1959 1-4 EEL = 163083.8877 VDWAALS = 88321.5091 EELEC = -1234702.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 57414.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702923.3352 EKtot = 193927.4961 EPtot = -896850.8313 BOND = 9897.9123 ANGLE = 26119.3506 DIHED = 38004.6071 1-4 NB = 12640.4646 1-4 EEL = 163190.1282 VDWAALS = 87873.2019 EELEC = -1234576.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 57415.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702923.7694 EKtot = 194076.1162 EPtot = -896999.8856 BOND = 9898.9160 ANGLE = 26348.0892 DIHED = 37966.9608 1-4 NB = 12651.4635 1-4 EEL = 163209.6844 VDWAALS = 88889.4046 EELEC = -1235964.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 57416.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702926.7281 EKtot = 194217.8959 EPtot = -897144.6240 BOND = 10003.0324 ANGLE = 26254.7733 DIHED = 37958.2953 1-4 NB = 12610.6305 1-4 EEL = 163102.3169 VDWAALS = 88215.6660 EELEC = -1235289.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 57417.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702923.5161 EKtot = 193627.1374 EPtot = -896550.6535 BOND = 9936.6199 ANGLE = 26128.7858 DIHED = 37911.0959 1-4 NB = 12688.6632 1-4 EEL = 163125.6507 VDWAALS = 88093.7856 EELEC = -1234435.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 57418.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702920.3661 EKtot = 193741.4288 EPtot = -896661.7949 BOND = 9967.7490 ANGLE = 26325.8286 DIHED = 37907.7250 1-4 NB = 12595.8827 1-4 EEL = 163118.8423 VDWAALS = 88582.9775 EELEC = -1235160.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 57419.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702922.4890 EKtot = 194051.8986 EPtot = -896974.3876 BOND = 10048.1139 ANGLE = 26211.3783 DIHED = 37896.9526 1-4 NB = 12568.4422 1-4 EEL = 163126.8768 VDWAALS = 88613.7672 EELEC = -1235439.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 57420.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702926.9799 EKtot = 194087.1039 EPtot = -897014.0838 BOND = 10003.1872 ANGLE = 26348.7692 DIHED = 37977.2286 1-4 NB = 12512.5528 1-4 EEL = 162932.0443 VDWAALS = 87257.7927 EELEC = -1234045.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 57421.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702922.9757 EKtot = 193567.7519 EPtot = -896490.7276 BOND = 10044.1652 ANGLE = 26318.5694 DIHED = 38005.6221 1-4 NB = 12584.9591 1-4 EEL = 162986.2063 VDWAALS = 87985.1195 EELEC = -1234415.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 57422.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702920.6963 EKtot = 193571.5828 EPtot = -896492.2791 BOND = 9927.2940 ANGLE = 26359.7608 DIHED = 37938.9080 1-4 NB = 12531.3955 1-4 EEL = 163138.7844 VDWAALS = 88393.2449 EELEC = -1234781.6667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 57423.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702922.8661 EKtot = 193690.1737 EPtot = -896613.0398 BOND = 9885.8891 ANGLE = 26105.1677 DIHED = 37965.0903 1-4 NB = 12663.1456 1-4 EEL = 163361.8443 VDWAALS = 88318.7928 EELEC = -1234912.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 57424.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702921.7453 EKtot = 194036.8418 EPtot = -896958.5871 BOND = 9898.1273 ANGLE = 26210.3794 DIHED = 38076.5806 1-4 NB = 12651.4991 1-4 EEL = 163074.5175 VDWAALS = 87893.4851 EELEC = -1234763.1761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 57425.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702922.5931 EKtot = 194044.8484 EPtot = -896967.4414 BOND = 9885.5147 ANGLE = 26489.5297 DIHED = 38106.6412 1-4 NB = 12516.1306 1-4 EEL = 162870.1001 VDWAALS = 88162.2277 EELEC = -1234997.5854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 57426.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702918.9956 EKtot = 193634.0614 EPtot = -896553.0570 BOND = 10021.1144 ANGLE = 26615.9573 DIHED = 37945.0183 1-4 NB = 12615.9422 1-4 EEL = 163118.5391 VDWAALS = 88515.7281 EELEC = -1235385.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 57427.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702919.5186 EKtot = 193277.0585 EPtot = -896196.5771 BOND = 9901.2999 ANGLE = 26613.0689 DIHED = 37870.7640 1-4 NB = 12761.9867 1-4 EEL = 163296.0419 VDWAALS = 88589.7785 EELEC = -1235229.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 57428.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702923.5966 EKtot = 193883.0821 EPtot = -896806.6787 BOND = 9891.6082 ANGLE = 26369.5436 DIHED = 38156.7810 1-4 NB = 12619.6564 1-4 EEL = 163077.4452 VDWAALS = 87680.7420 EELEC = -1234602.4549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 57429.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702924.4367 EKtot = 193971.9874 EPtot = -896896.4241 BOND = 9831.9608 ANGLE = 26346.2829 DIHED = 38025.6238 1-4 NB = 12638.3080 1-4 EEL = 163211.5663 VDWAALS = 87252.9109 EELEC = -1234203.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 57430.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702922.6858 EKtot = 193860.2137 EPtot = -896782.8995 BOND = 9973.6907 ANGLE = 26393.1844 DIHED = 37888.3031 1-4 NB = 12491.6878 1-4 EEL = 162940.7866 VDWAALS = 87992.7895 EELEC = -1234463.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 57431.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702922.4041 EKtot = 193752.9577 EPtot = -896675.3617 BOND = 9885.6590 ANGLE = 26399.3793 DIHED = 38091.7288 1-4 NB = 12629.4026 1-4 EEL = 163141.8987 VDWAALS = 87738.5236 EELEC = -1234561.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 57432.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702926.0629 EKtot = 193800.8865 EPtot = -896726.9494 BOND = 9989.0169 ANGLE = 26335.1729 DIHED = 37938.3063 1-4 NB = 12613.7250 1-4 EEL = 162786.5419 VDWAALS = 87872.9039 EELEC = -1234262.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 57433.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702919.3227 EKtot = 193748.2300 EPtot = -896667.5527 BOND = 9948.2419 ANGLE = 26501.5069 DIHED = 37895.4399 1-4 NB = 12540.6296 1-4 EEL = 162955.6265 VDWAALS = 88335.3642 EELEC = -1234844.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 57434.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702923.1719 EKtot = 194096.9356 EPtot = -897020.1075 BOND = 9909.9567 ANGLE = 26274.5173 DIHED = 37917.7478 1-4 NB = 12585.4392 1-4 EEL = 163244.5297 VDWAALS = 88775.4126 EELEC = -1235727.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 57435.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702924.2359 EKtot = 193846.7507 EPtot = -896770.9866 BOND = 9770.1538 ANGLE = 26397.9058 DIHED = 37973.1402 1-4 NB = 12548.4277 1-4 EEL = 162942.0660 VDWAALS = 87961.9043 EELEC = -1234364.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 57436.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702924.2575 EKtot = 193367.2657 EPtot = -896291.5232 BOND = 10027.9204 ANGLE = 26300.5638 DIHED = 37945.0523 1-4 NB = 12666.2142 1-4 EEL = 162964.5676 VDWAALS = 87833.9601 EELEC = -1234029.8016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 57437.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702925.8294 EKtot = 193831.3625 EPtot = -896757.1919 BOND = 9881.6691 ANGLE = 26401.7165 DIHED = 37987.1886 1-4 NB = 12594.1623 1-4 EEL = 163208.0004 VDWAALS = 87014.1054 EELEC = -1233844.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 57438.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702924.2784 EKtot = 194123.6125 EPtot = -897047.8909 BOND = 9861.0898 ANGLE = 26388.3783 DIHED = 38080.1308 1-4 NB = 12704.3628 1-4 EEL = 163256.7134 VDWAALS = 88075.5917 EELEC = -1235414.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 57439.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702925.6479 EKtot = 194073.7983 EPtot = -896999.4461 BOND = 10037.8058 ANGLE = 26369.5559 DIHED = 37947.0798 1-4 NB = 12645.3815 1-4 EEL = 163212.9138 VDWAALS = 88214.9712 EELEC = -1235427.1541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 57440.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702922.0559 EKtot = 193359.3548 EPtot = -896281.4106 BOND = 10024.7429 ANGLE = 26366.4005 DIHED = 37976.9117 1-4 NB = 12577.5659 1-4 EEL = 163186.2226 VDWAALS = 88383.5609 EELEC = -1234796.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 57441.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702923.4207 EKtot = 193948.7677 EPtot = -896872.1884 BOND = 9913.3720 ANGLE = 26295.5543 DIHED = 37916.8659 1-4 NB = 12682.8126 1-4 EEL = 162994.3206 VDWAALS = 88196.0089 EELEC = -1234871.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 57442.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702919.0794 EKtot = 193391.9679 EPtot = -896311.0473 BOND = 9944.7096 ANGLE = 26679.7672 DIHED = 37836.4583 1-4 NB = 12641.2565 1-4 EEL = 162897.8201 VDWAALS = 87990.4490 EELEC = -1234301.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 57443.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702927.1218 EKtot = 193651.3838 EPtot = -896578.5056 BOND = 9929.5571 ANGLE = 26595.7070 DIHED = 37916.4272 1-4 NB = 12579.9525 1-4 EEL = 163146.5677 VDWAALS = 88116.4214 EELEC = -1234863.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 57444.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702925.2062 EKtot = 193849.1990 EPtot = -896774.4052 BOND = 9956.4231 ANGLE = 26413.1999 DIHED = 37954.1145 1-4 NB = 12657.7026 1-4 EEL = 163140.3582 VDWAALS = 87645.1081 EELEC = -1234541.3116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 57445.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702930.9099 EKtot = 194002.5511 EPtot = -896933.4611 BOND = 9970.9924 ANGLE = 26347.4460 DIHED = 37978.1781 1-4 NB = 12540.0339 1-4 EEL = 163172.1777 VDWAALS = 88195.4390 EELEC = -1235137.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 57446.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702925.3141 EKtot = 194132.2207 EPtot = -897057.5348 BOND = 9985.4679 ANGLE = 26417.7236 DIHED = 37877.9968 1-4 NB = 12507.0641 1-4 EEL = 163167.2147 VDWAALS = 88944.2336 EELEC = -1235957.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 57447.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702919.6057 EKtot = 193527.3043 EPtot = -896446.9099 BOND = 10022.8782 ANGLE = 26445.5318 DIHED = 38006.0231 1-4 NB = 12533.2012 1-4 EEL = 162873.4704 VDWAALS = 87895.4803 EELEC = -1234223.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 57448.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702924.7991 EKtot = 193834.4561 EPtot = -896759.2552 BOND = 9979.1033 ANGLE = 26320.3832 DIHED = 37982.0519 1-4 NB = 12641.9538 1-4 EEL = 163168.4122 VDWAALS = 88222.5991 EELEC = -1235073.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 57449.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702923.6153 EKtot = 193744.5358 EPtot = -896668.1511 BOND = 9977.2991 ANGLE = 26052.6068 DIHED = 37870.0599 1-4 NB = 12681.6499 1-4 EEL = 163079.7518 VDWAALS = 88263.4086 EELEC = -1234592.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 57450.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702921.3799 EKtot = 193757.5678 EPtot = -896678.9477 BOND = 10009.0738 ANGLE = 26317.8660 DIHED = 37967.0425 1-4 NB = 12531.3684 1-4 EEL = 163033.9291 VDWAALS = 88048.3656 EELEC = -1234586.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 57451.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702921.5253 EKtot = 193716.5755 EPtot = -896638.1008 BOND = 9949.7917 ANGLE = 26411.6342 DIHED = 37917.6580 1-4 NB = 12657.6415 1-4 EEL = 163068.3462 VDWAALS = 88176.0632 EELEC = -1234819.2356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 57452.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702921.4032 EKtot = 193902.5405 EPtot = -896823.9437 BOND = 9920.4531 ANGLE = 26491.5735 DIHED = 37874.3025 1-4 NB = 12624.1934 1-4 EEL = 162873.7638 VDWAALS = 88256.9899 EELEC = -1234865.2199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 57453.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702922.7843 EKtot = 193309.3757 EPtot = -896232.1600 BOND = 10111.4834 ANGLE = 26406.5877 DIHED = 37949.1928 1-4 NB = 12637.5998 1-4 EEL = 163012.1504 VDWAALS = 86826.8282 EELEC = -1233176.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 57454.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702919.7181 EKtot = 193874.3548 EPtot = -896794.0729 BOND = 9934.0274 ANGLE = 26343.6248 DIHED = 37985.1917 1-4 NB = 12598.7616 1-4 EEL = 163165.0043 VDWAALS = 88184.2781 EELEC = -1235004.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 57455.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702923.8303 EKtot = 193705.3937 EPtot = -896629.2240 BOND = 9930.5616 ANGLE = 26341.4812 DIHED = 37917.7281 1-4 NB = 12583.2513 1-4 EEL = 163144.2056 VDWAALS = 88011.3729 EELEC = -1234557.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 57456.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702922.6438 EKtot = 193936.1797 EPtot = -896858.8235 BOND = 9957.8457 ANGLE = 26295.0606 DIHED = 37911.5577 1-4 NB = 12588.0149 1-4 EEL = 163094.6689 VDWAALS = 87410.5904 EELEC = -1234116.5617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 57457.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702922.7935 EKtot = 193788.0622 EPtot = -896710.8558 BOND = 9971.7929 ANGLE = 26362.0654 DIHED = 37971.7499 1-4 NB = 12630.4308 1-4 EEL = 163043.7803 VDWAALS = 88026.2354 EELEC = -1234716.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 57458.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702926.1887 EKtot = 193749.3220 EPtot = -896675.5107 BOND = 10011.8792 ANGLE = 26249.7674 DIHED = 38011.7870 1-4 NB = 12580.3308 1-4 EEL = 163136.4638 VDWAALS = 87965.7125 EELEC = -1234631.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 57459.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702926.6259 EKtot = 194112.4727 EPtot = -897039.0986 BOND = 9859.9747 ANGLE = 26179.9167 DIHED = 37904.5077 1-4 NB = 12609.7240 1-4 EEL = 163351.4800 VDWAALS = 87969.0933 EELEC = -1234913.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 57460.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702920.5350 EKtot = 193349.9735 EPtot = -896270.5085 BOND = 10057.4713 ANGLE = 26360.6079 DIHED = 38015.6047 1-4 NB = 12544.6741 1-4 EEL = 163000.0238 VDWAALS = 88198.8298 EELEC = -1234447.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 57461.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702927.5006 EKtot = 193491.5635 EPtot = -896419.0640 BOND = 9906.8240 ANGLE = 26419.0761 DIHED = 37989.2947 1-4 NB = 12619.0149 1-4 EEL = 163060.7412 VDWAALS = 88605.7300 EELEC = -1235019.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 57462.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702929.0376 EKtot = 194064.8921 EPtot = -896993.9297 BOND = 9784.0485 ANGLE = 26206.0835 DIHED = 37902.5128 1-4 NB = 12649.5729 1-4 EEL = 163133.7044 VDWAALS = 88353.3545 EELEC = -1235023.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 57463.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702924.0380 EKtot = 194032.6211 EPtot = -896956.6590 BOND = 9948.3683 ANGLE = 26480.6432 DIHED = 37964.0729 1-4 NB = 12557.3848 1-4 EEL = 162921.6674 VDWAALS = 87179.4097 EELEC = -1234008.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 57464.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702921.0953 EKtot = 193635.7759 EPtot = -896556.8713 BOND = 10055.6824 ANGLE = 26358.5371 DIHED = 37883.0627 1-4 NB = 12564.2335 1-4 EEL = 162985.6760 VDWAALS = 87687.5989 EELEC = -1234091.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 57465.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702920.6527 EKtot = 194041.4044 EPtot = -896962.0571 BOND = 10120.8422 ANGLE = 26531.7978 DIHED = 37942.9205 1-4 NB = 12481.4177 1-4 EEL = 162933.4738 VDWAALS = 87799.3662 EELEC = -1234771.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 57466.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702927.3362 EKtot = 193697.1697 EPtot = -896624.5059 BOND = 9981.7448 ANGLE = 26272.5419 DIHED = 37960.2956 1-4 NB = 12662.3586 1-4 EEL = 163187.5420 VDWAALS = 87974.5141 EELEC = -1234663.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 57467.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702924.4824 EKtot = 194067.6977 EPtot = -896992.1801 BOND = 9989.1489 ANGLE = 26479.7213 DIHED = 37949.0403 1-4 NB = 12632.7216 1-4 EEL = 163032.9476 VDWAALS = 87913.6974 EELEC = -1234989.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 57468.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702927.5540 EKtot = 194020.9755 EPtot = -896948.5295 BOND = 10058.6050 ANGLE = 26331.2188 DIHED = 38023.6214 1-4 NB = 12553.8205 1-4 EEL = 163337.6341 VDWAALS = 88850.8459 EELEC = -1236104.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 57469.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702927.7776 EKtot = 193509.8776 EPtot = -896437.6552 BOND = 9907.3547 ANGLE = 26430.9211 DIHED = 38018.7036 1-4 NB = 12598.3372 1-4 EEL = 163030.9054 VDWAALS = 87131.1316 EELEC = -1233555.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 57470.000 TEMP(K) = 304.86 PRESS = 0.0 Etot = -702926.4757 EKtot = 194822.0660 EPtot = -897748.5417 BOND = 9961.5909 ANGLE = 26135.7629 DIHED = 37869.3076 1-4 NB = 12596.7217 1-4 EEL = 162878.6563 VDWAALS = 88552.8344 EELEC = -1235743.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 57471.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702923.8570 EKtot = 193910.4085 EPtot = -896834.2655 BOND = 10112.6801 ANGLE = 26294.8951 DIHED = 37834.9755 1-4 NB = 12549.6122 1-4 EEL = 162986.3614 VDWAALS = 87406.6288 EELEC = -1234019.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 57472.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702926.5076 EKtot = 194123.5959 EPtot = -897050.1035 BOND = 9893.6696 ANGLE = 26297.4662 DIHED = 38005.4157 1-4 NB = 12612.4680 1-4 EEL = 163166.3018 VDWAALS = 88046.1912 EELEC = -1235071.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 57473.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702923.5048 EKtot = 193423.7448 EPtot = -896347.2496 BOND = 9819.2468 ANGLE = 26365.4262 DIHED = 37968.4730 1-4 NB = 12674.8521 1-4 EEL = 163229.6699 VDWAALS = 87170.0778 EELEC = -1233574.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 57474.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702923.0723 EKtot = 193388.0406 EPtot = -896311.1129 BOND = 9917.4885 ANGLE = 26268.0716 DIHED = 37874.1072 1-4 NB = 12517.0243 1-4 EEL = 163113.8343 VDWAALS = 88466.7983 EELEC = -1234468.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 57475.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702923.1533 EKtot = 194062.3085 EPtot = -896985.4618 BOND = 9866.6870 ANGLE = 26373.0132 DIHED = 37869.8356 1-4 NB = 12614.4242 1-4 EEL = 163108.1634 VDWAALS = 88031.4807 EELEC = -1234849.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 57476.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702925.2169 EKtot = 193562.1819 EPtot = -896487.3988 BOND = 9871.9723 ANGLE = 26323.7382 DIHED = 37979.5417 1-4 NB = 12582.6980 1-4 EEL = 163094.8057 VDWAALS = 87863.1806 EELEC = -1234203.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 57477.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702920.6680 EKtot = 193794.7480 EPtot = -896715.4159 BOND = 10059.0246 ANGLE = 26366.5440 DIHED = 37854.0865 1-4 NB = 12589.7466 1-4 EEL = 163064.5041 VDWAALS = 88097.5084 EELEC = -1234746.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 57478.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702925.3475 EKtot = 193912.6024 EPtot = -896837.9499 BOND = 9980.5651 ANGLE = 26428.2172 DIHED = 37949.9141 1-4 NB = 12610.5381 1-4 EEL = 163043.0363 VDWAALS = 88079.3804 EELEC = -1234929.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 57479.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702928.9530 EKtot = 193769.3952 EPtot = -896698.3482 BOND = 9949.5724 ANGLE = 26253.8034 DIHED = 38078.4636 1-4 NB = 12682.7948 1-4 EEL = 163234.6612 VDWAALS = 88172.5056 EELEC = -1235070.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 57480.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702926.3565 EKtot = 193875.0389 EPtot = -896801.3954 BOND = 9939.0545 ANGLE = 26384.3947 DIHED = 37947.0496 1-4 NB = 12644.4854 1-4 EEL = 163044.9388 VDWAALS = 87197.2884 EELEC = -1233958.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 57481.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702923.5902 EKtot = 193870.2992 EPtot = -896793.8894 BOND = 9990.3637 ANGLE = 26248.8098 DIHED = 37992.3159 1-4 NB = 12654.1601 1-4 EEL = 163120.8534 VDWAALS = 88631.4566 EELEC = -1235431.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 57482.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702928.4449 EKtot = 194126.0762 EPtot = -897054.5211 BOND = 10055.3938 ANGLE = 26232.5868 DIHED = 37902.0746 1-4 NB = 12624.4738 1-4 EEL = 163055.9803 VDWAALS = 88668.2418 EELEC = -1235593.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 57483.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702927.7613 EKtot = 193544.3982 EPtot = -896472.1595 BOND = 9910.6505 ANGLE = 26520.0106 DIHED = 37993.5992 1-4 NB = 12637.2675 1-4 EEL = 163032.8739 VDWAALS = 88273.8758 EELEC = -1234840.4370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 57484.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702925.4153 EKtot = 193737.5954 EPtot = -896663.0107 BOND = 9958.9784 ANGLE = 26353.0843 DIHED = 37919.5430 1-4 NB = 12670.7916 1-4 EEL = 163101.9010 VDWAALS = 88852.2491 EELEC = -1235519.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 57485.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702922.4192 EKtot = 193812.4666 EPtot = -896734.8857 BOND = 10022.5436 ANGLE = 26561.5363 DIHED = 38040.7258 1-4 NB = 12617.5518 1-4 EEL = 162922.3593 VDWAALS = 88209.2099 EELEC = -1235108.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 57486.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702923.0305 EKtot = 193972.5725 EPtot = -896895.6030 BOND = 9792.4020 ANGLE = 26476.9090 DIHED = 37895.0854 1-4 NB = 12600.0959 1-4 EEL = 163242.9599 VDWAALS = 87421.6203 EELEC = -1234324.6755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 57487.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702924.2443 EKtot = 193681.6423 EPtot = -896605.8866 BOND = 9968.1685 ANGLE = 26172.9210 DIHED = 38006.1445 1-4 NB = 12682.5857 1-4 EEL = 163141.2356 VDWAALS = 87774.5728 EELEC = -1234351.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 57488.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -702928.4705 EKtot = 194331.4609 EPtot = -897259.9313 BOND = 9985.0885 ANGLE = 26117.7738 DIHED = 37985.5576 1-4 NB = 12686.8815 1-4 EEL = 163050.6146 VDWAALS = 88530.1772 EELEC = -1235616.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 57489.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702923.3115 EKtot = 193745.3860 EPtot = -896668.6974 BOND = 9942.7333 ANGLE = 26329.7263 DIHED = 37993.1659 1-4 NB = 12622.3791 1-4 EEL = 163127.3733 VDWAALS = 87713.6996 EELEC = -1234397.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 57490.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702921.3122 EKtot = 193527.3857 EPtot = -896448.6979 BOND = 9956.1722 ANGLE = 26428.9359 DIHED = 38011.3417 1-4 NB = 12629.1158 1-4 EEL = 163172.4800 VDWAALS = 88246.3959 EELEC = -1234893.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 57491.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702920.6628 EKtot = 193690.3301 EPtot = -896610.9928 BOND = 9991.2773 ANGLE = 26384.2684 DIHED = 37942.5290 1-4 NB = 12613.2363 1-4 EEL = 163084.9389 VDWAALS = 87486.0820 EELEC = -1234113.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 57492.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702922.0058 EKtot = 193970.8620 EPtot = -896892.8677 BOND = 9920.1731 ANGLE = 26542.8357 DIHED = 37941.4399 1-4 NB = 12593.9870 1-4 EEL = 163025.6755 VDWAALS = 88461.0123 EELEC = -1235377.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 57493.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702924.1737 EKtot = 193746.5506 EPtot = -896670.7243 BOND = 10093.1198 ANGLE = 25982.6199 DIHED = 37981.4049 1-4 NB = 12615.6511 1-4 EEL = 163103.1387 VDWAALS = 87631.1452 EELEC = -1234077.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 57494.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702924.0905 EKtot = 194112.2966 EPtot = -897036.3871 BOND = 10009.5916 ANGLE = 26384.3723 DIHED = 37958.4520 1-4 NB = 12594.3350 1-4 EEL = 163203.8889 VDWAALS = 88724.4000 EELEC = -1235911.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 57495.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702920.7788 EKtot = 193957.0365 EPtot = -896877.8153 BOND = 9927.8497 ANGLE = 26316.6319 DIHED = 37928.2099 1-4 NB = 12580.0349 1-4 EEL = 162978.7340 VDWAALS = 88591.6701 EELEC = -1235200.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 57496.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702925.6512 EKtot = 194177.9404 EPtot = -897103.5916 BOND = 9894.7042 ANGLE = 26151.2541 DIHED = 38062.3795 1-4 NB = 12626.5458 1-4 EEL = 163220.9994 VDWAALS = 88554.5531 EELEC = -1235614.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 57497.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702922.3744 EKtot = 193745.4335 EPtot = -896667.8078 BOND = 9899.6520 ANGLE = 26253.6280 DIHED = 37868.9866 1-4 NB = 12707.1606 1-4 EEL = 163039.8063 VDWAALS = 88387.1659 EELEC = -1234824.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 57498.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702925.9409 EKtot = 193459.7808 EPtot = -896385.7216 BOND = 9917.0570 ANGLE = 26460.5940 DIHED = 38097.4702 1-4 NB = 12585.9376 1-4 EEL = 162985.9516 VDWAALS = 87843.3865 EELEC = -1234276.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 57499.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702923.9559 EKtot = 193559.0840 EPtot = -896483.0399 BOND = 9889.9550 ANGLE = 26481.2451 DIHED = 37899.8867 1-4 NB = 12574.7946 1-4 EEL = 162946.2473 VDWAALS = 88515.3162 EELEC = -1234790.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 57500.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702927.0953 EKtot = 193743.7448 EPtot = -896670.8402 BOND = 9888.1224 ANGLE = 26142.1267 DIHED = 38044.4362 1-4 NB = 12647.6808 1-4 EEL = 163023.7852 VDWAALS = 87593.0181 EELEC = -1234010.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 57501.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702924.9727 EKtot = 194181.7143 EPtot = -897106.6871 BOND = 10022.4681 ANGLE = 26161.2583 DIHED = 37944.1301 1-4 NB = 12519.0743 1-4 EEL = 163101.1094 VDWAALS = 87917.8211 EELEC = -1234772.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 57502.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702925.7230 EKtot = 194007.5141 EPtot = -896933.2370 BOND = 9862.6906 ANGLE = 26326.9210 DIHED = 37967.0372 1-4 NB = 12557.6254 1-4 EEL = 163108.3109 VDWAALS = 87443.2207 EELEC = -1234199.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 57503.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -702921.7071 EKtot = 193028.3671 EPtot = -895950.0741 BOND = 9935.2973 ANGLE = 26421.0786 DIHED = 37953.0600 1-4 NB = 12615.5648 1-4 EEL = 163341.5185 VDWAALS = 87242.1674 EELEC = -1233458.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 57504.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702922.7785 EKtot = 193765.8773 EPtot = -896688.6558 BOND = 9965.8990 ANGLE = 26412.4074 DIHED = 37892.8709 1-4 NB = 12555.0632 1-4 EEL = 163133.7458 VDWAALS = 87817.7585 EELEC = -1234466.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 57505.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702917.4727 EKtot = 193675.8907 EPtot = -896593.3634 BOND = 10051.3913 ANGLE = 26398.2493 DIHED = 37940.2762 1-4 NB = 12494.3655 1-4 EEL = 162932.8438 VDWAALS = 86991.3194 EELEC = -1233401.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 57506.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702924.6397 EKtot = 193544.0497 EPtot = -896468.6894 BOND = 10059.1926 ANGLE = 26115.8787 DIHED = 38080.3869 1-4 NB = 12604.1712 1-4 EEL = 162930.7195 VDWAALS = 87699.5874 EELEC = -1233958.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 57507.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702924.0296 EKtot = 193300.4724 EPtot = -896224.5020 BOND = 9894.4002 ANGLE = 26542.8022 DIHED = 37954.8524 1-4 NB = 12572.3610 1-4 EEL = 163017.9871 VDWAALS = 87179.6578 EELEC = -1233386.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 57508.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702929.3581 EKtot = 193938.1984 EPtot = -896867.5565 BOND = 9953.8630 ANGLE = 26336.8471 DIHED = 37955.7330 1-4 NB = 12592.3930 1-4 EEL = 163129.7642 VDWAALS = 87671.3270 EELEC = -1234507.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 57509.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702927.1221 EKtot = 193670.7416 EPtot = -896597.8637 BOND = 9971.9198 ANGLE = 26262.9362 DIHED = 37968.1251 1-4 NB = 12590.2233 1-4 EEL = 163054.4920 VDWAALS = 87143.7057 EELEC = -1233589.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 57510.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702926.3802 EKtot = 194017.5690 EPtot = -896943.9492 BOND = 9940.0309 ANGLE = 26233.4452 DIHED = 38027.2541 1-4 NB = 12579.7956 1-4 EEL = 163166.5704 VDWAALS = 87947.5769 EELEC = -1234838.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 57511.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702924.8589 EKtot = 194212.3412 EPtot = -897137.2002 BOND = 9914.7322 ANGLE = 26355.4394 DIHED = 37895.0868 1-4 NB = 12691.8908 1-4 EEL = 163153.6532 VDWAALS = 88531.7946 EELEC = -1235679.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 57512.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702919.7885 EKtot = 193692.2608 EPtot = -896612.0493 BOND = 9994.0150 ANGLE = 26329.1656 DIHED = 37932.3768 1-4 NB = 12573.8294 1-4 EEL = 163077.3351 VDWAALS = 88767.8673 EELEC = -1235286.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 57513.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702919.1491 EKtot = 193771.6225 EPtot = -896690.7716 BOND = 10192.5141 ANGLE = 26075.5309 DIHED = 37914.4515 1-4 NB = 12635.6755 1-4 EEL = 163123.1132 VDWAALS = 87570.9455 EELEC = -1234203.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 57514.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702920.8625 EKtot = 193406.7945 EPtot = -896327.6570 BOND = 9865.4917 ANGLE = 26471.1550 DIHED = 38005.6620 1-4 NB = 12609.2196 1-4 EEL = 162956.1900 VDWAALS = 88114.4090 EELEC = -1234349.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 57515.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702923.7792 EKtot = 193836.6377 EPtot = -896760.4169 BOND = 9959.1548 ANGLE = 26381.9928 DIHED = 38074.9527 1-4 NB = 12641.5236 1-4 EEL = 163281.4095 VDWAALS = 87836.8861 EELEC = -1234936.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 57516.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702922.1503 EKtot = 193412.7389 EPtot = -896334.8892 BOND = 9933.2012 ANGLE = 26322.4739 DIHED = 37828.7777 1-4 NB = 12652.9837 1-4 EEL = 163112.8535 VDWAALS = 88027.7804 EELEC = -1234212.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 57517.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702922.9332 EKtot = 193569.7538 EPtot = -896492.6870 BOND = 9862.6859 ANGLE = 26386.9558 DIHED = 37883.8196 1-4 NB = 12667.3192 1-4 EEL = 163178.3567 VDWAALS = 88139.8601 EELEC = -1234611.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 57518.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702920.4331 EKtot = 193354.1000 EPtot = -896274.5330 BOND = 9970.1395 ANGLE = 26291.1718 DIHED = 37832.9683 1-4 NB = 12548.8551 1-4 EEL = 163030.8672 VDWAALS = 88186.2428 EELEC = -1234134.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 57519.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702919.3827 EKtot = 193548.4025 EPtot = -896467.7852 BOND = 10187.5884 ANGLE = 26343.6315 DIHED = 37886.2743 1-4 NB = 12578.5623 1-4 EEL = 162925.1717 VDWAALS = 88368.8131 EELEC = -1234757.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 57520.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702919.5612 EKtot = 193286.3277 EPtot = -896205.8889 BOND = 9942.4268 ANGLE = 26270.8307 DIHED = 38031.9156 1-4 NB = 12684.2322 1-4 EEL = 163149.4534 VDWAALS = 88102.2613 EELEC = -1234387.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 57521.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702927.4953 EKtot = 193763.8384 EPtot = -896691.3337 BOND = 9987.1797 ANGLE = 26392.2594 DIHED = 37905.9037 1-4 NB = 12553.0505 1-4 EEL = 162930.7018 VDWAALS = 87933.9008 EELEC = -1234394.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 57522.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702924.6376 EKtot = 193681.0572 EPtot = -896605.6948 BOND = 10132.0525 ANGLE = 26118.1980 DIHED = 37958.6233 1-4 NB = 12608.3147 1-4 EEL = 163212.5848 VDWAALS = 87594.1719 EELEC = -1234229.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 57523.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702921.8449 EKtot = 193816.8477 EPtot = -896738.6926 BOND = 9842.4034 ANGLE = 26314.5050 DIHED = 37977.5796 1-4 NB = 12653.6631 1-4 EEL = 163290.5645 VDWAALS = 88348.3289 EELEC = -1235165.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 57524.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -702921.6768 EKtot = 194275.2978 EPtot = -897196.9746 BOND = 9902.0023 ANGLE = 26111.0531 DIHED = 37944.5020 1-4 NB = 12596.7361 1-4 EEL = 163229.8567 VDWAALS = 87436.5090 EELEC = -1234417.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 57525.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702919.9514 EKtot = 193602.1767 EPtot = -896522.1281 BOND = 9943.1964 ANGLE = 26292.2931 DIHED = 37934.1690 1-4 NB = 12582.9023 1-4 EEL = 163020.1411 VDWAALS = 88555.9655 EELEC = -1234850.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 57526.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702922.1437 EKtot = 193546.3777 EPtot = -896468.5214 BOND = 9888.7338 ANGLE = 26312.7466 DIHED = 38046.2788 1-4 NB = 12620.5088 1-4 EEL = 163226.4067 VDWAALS = 87877.6012 EELEC = -1234440.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 57527.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702925.8590 EKtot = 194199.4528 EPtot = -897125.3118 BOND = 9964.5573 ANGLE = 26337.3647 DIHED = 37840.8459 1-4 NB = 12569.4423 1-4 EEL = 163172.8210 VDWAALS = 88431.6707 EELEC = -1235442.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 57528.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702925.3153 EKtot = 193834.2670 EPtot = -896759.5823 BOND = 9926.1231 ANGLE = 26170.0337 DIHED = 37967.7965 1-4 NB = 12539.9739 1-4 EEL = 162979.9432 VDWAALS = 88154.0731 EELEC = -1234497.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 57529.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -702919.5993 EKtot = 193158.0274 EPtot = -896077.6267 BOND = 9890.4356 ANGLE = 26333.5203 DIHED = 38068.1162 1-4 NB = 12616.4368 1-4 EEL = 163001.3923 VDWAALS = 88422.8704 EELEC = -1234410.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 57530.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702922.8504 EKtot = 194212.7294 EPtot = -897135.5798 BOND = 9886.8751 ANGLE = 26180.4480 DIHED = 37948.5526 1-4 NB = 12634.9899 1-4 EEL = 163201.1843 VDWAALS = 88841.4480 EELEC = -1235829.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 57531.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702921.7528 EKtot = 193709.6357 EPtot = -896631.3885 BOND = 9749.8008 ANGLE = 26399.5989 DIHED = 37955.2092 1-4 NB = 12631.9260 1-4 EEL = 163059.2317 VDWAALS = 89037.1400 EELEC = -1235464.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 57532.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702921.5222 EKtot = 193699.3585 EPtot = -896620.8807 BOND = 9895.7015 ANGLE = 26166.7059 DIHED = 38062.2779 1-4 NB = 12657.2585 1-4 EEL = 163091.4061 VDWAALS = 87964.4975 EELEC = -1234458.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 57533.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702920.7026 EKtot = 193826.3362 EPtot = -896747.0387 BOND = 9874.4386 ANGLE = 26127.1151 DIHED = 37976.4019 1-4 NB = 12604.3338 1-4 EEL = 163114.6166 VDWAALS = 88530.3421 EELEC = -1234974.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 57534.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702919.2922 EKtot = 193324.4976 EPtot = -896243.7897 BOND = 9929.4348 ANGLE = 26261.7763 DIHED = 38006.1277 1-4 NB = 12566.9204 1-4 EEL = 163088.6498 VDWAALS = 88636.6908 EELEC = -1234733.3896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 57535.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702922.9915 EKtot = 193314.7269 EPtot = -896237.7184 BOND = 9774.2788 ANGLE = 26403.9639 DIHED = 37952.6849 1-4 NB = 12604.5364 1-4 EEL = 163183.2184 VDWAALS = 87479.4385 EELEC = -1233635.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 57536.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702921.1309 EKtot = 193538.6296 EPtot = -896459.7606 BOND = 9995.4162 ANGLE = 26088.0953 DIHED = 37985.2744 1-4 NB = 12546.2690 1-4 EEL = 163227.7271 VDWAALS = 87606.1905 EELEC = -1233908.7331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 57537.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702922.7498 EKtot = 194079.6442 EPtot = -897002.3940 BOND = 9846.4085 ANGLE = 26158.2408 DIHED = 37910.8203 1-4 NB = 12604.8377 1-4 EEL = 163285.8403 VDWAALS = 87800.6116 EELEC = -1234609.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 57538.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702922.5816 EKtot = 193628.2339 EPtot = -896550.8155 BOND = 9983.1600 ANGLE = 26191.2858 DIHED = 37841.3155 1-4 NB = 12581.9374 1-4 EEL = 163194.4082 VDWAALS = 88328.3068 EELEC = -1234671.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 57539.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702924.1269 EKtot = 193725.9804 EPtot = -896650.1073 BOND = 9854.0462 ANGLE = 26285.1059 DIHED = 37958.2653 1-4 NB = 12572.5963 1-4 EEL = 163204.6317 VDWAALS = 88580.1487 EELEC = -1235104.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 57540.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702926.2423 EKtot = 194123.0958 EPtot = -897049.3381 BOND = 9882.1728 ANGLE = 26165.2620 DIHED = 37955.7067 1-4 NB = 12598.7506 1-4 EEL = 163167.1700 VDWAALS = 87449.8639 EELEC = -1234268.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 57541.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702927.0775 EKtot = 193657.3281 EPtot = -896584.4056 BOND = 9934.8447 ANGLE = 26367.8818 DIHED = 37972.1010 1-4 NB = 12611.0583 1-4 EEL = 162936.5916 VDWAALS = 87734.0715 EELEC = -1234140.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 57542.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702921.7605 EKtot = 193775.1515 EPtot = -896696.9120 BOND = 9950.9188 ANGLE = 26298.0655 DIHED = 37836.6510 1-4 NB = 12571.7804 1-4 EEL = 163052.1603 VDWAALS = 87054.2152 EELEC = -1233460.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 57543.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702927.3306 EKtot = 193514.9994 EPtot = -896442.3300 BOND = 9799.1888 ANGLE = 26234.7517 DIHED = 38018.2300 1-4 NB = 12613.6984 1-4 EEL = 163104.4974 VDWAALS = 87875.0276 EELEC = -1234087.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 57544.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702925.8479 EKtot = 193416.4091 EPtot = -896342.2570 BOND = 10056.4223 ANGLE = 26278.1992 DIHED = 37978.0418 1-4 NB = 12586.4779 1-4 EEL = 163225.6119 VDWAALS = 88551.8448 EELEC = -1235018.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 57545.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702926.0921 EKtot = 193577.2346 EPtot = -896503.3266 BOND = 9992.1584 ANGLE = 26347.2143 DIHED = 37914.2494 1-4 NB = 12557.9236 1-4 EEL = 163013.7780 VDWAALS = 88060.7557 EELEC = -1234389.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 57546.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702921.7863 EKtot = 193262.4890 EPtot = -896184.2753 BOND = 9913.2634 ANGLE = 26279.5662 DIHED = 37992.9401 1-4 NB = 12618.2530 1-4 EEL = 163130.8225 VDWAALS = 87780.1895 EELEC = -1233899.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 57547.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702920.7266 EKtot = 193415.5704 EPtot = -896336.2971 BOND = 9857.7186 ANGLE = 26457.6530 DIHED = 37902.2251 1-4 NB = 12660.0219 1-4 EEL = 163096.9766 VDWAALS = 87861.4973 EELEC = -1234172.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 57548.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702922.2700 EKtot = 193625.8190 EPtot = -896548.0890 BOND = 9872.7747 ANGLE = 26365.1740 DIHED = 37857.4227 1-4 NB = 12610.5907 1-4 EEL = 163017.4266 VDWAALS = 88178.1244 EELEC = -1234449.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 57549.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702926.4620 EKtot = 193758.6350 EPtot = -896685.0970 BOND = 9865.3725 ANGLE = 26189.6745 DIHED = 37887.8952 1-4 NB = 12636.1623 1-4 EEL = 162937.5542 VDWAALS = 88646.1196 EELEC = -1234847.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 57550.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702925.1430 EKtot = 193488.4161 EPtot = -896413.5592 BOND = 9866.9633 ANGLE = 26138.7046 DIHED = 37921.6008 1-4 NB = 12676.6997 1-4 EEL = 163220.1278 VDWAALS = 88163.3430 EELEC = -1234400.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 57551.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702921.3620 EKtot = 193405.6942 EPtot = -896327.0562 BOND = 9911.1825 ANGLE = 26185.8057 DIHED = 38060.0772 1-4 NB = 12673.6923 1-4 EEL = 163227.4310 VDWAALS = 88266.0587 EELEC = -1234651.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 57552.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702920.2649 EKtot = 193870.0355 EPtot = -896790.3005 BOND = 9886.6799 ANGLE = 26089.1024 DIHED = 37930.5893 1-4 NB = 12662.3003 1-4 EEL = 163243.5819 VDWAALS = 88241.1105 EELEC = -1234843.6649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 57553.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702918.3247 EKtot = 193670.0252 EPtot = -896588.3499 BOND = 9875.3604 ANGLE = 26250.9141 DIHED = 37885.2742 1-4 NB = 12631.8815 1-4 EEL = 163234.4949 VDWAALS = 87286.4132 EELEC = -1233752.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 57554.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702919.0207 EKtot = 194007.8833 EPtot = -896926.9040 BOND = 10035.3381 ANGLE = 26018.5748 DIHED = 37960.7534 1-4 NB = 12668.6662 1-4 EEL = 163178.4210 VDWAALS = 87690.9216 EELEC = -1234479.5791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 57555.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702919.8056 EKtot = 193685.2298 EPtot = -896605.0354 BOND = 9846.1774 ANGLE = 26305.9871 DIHED = 38073.4193 1-4 NB = 12573.4969 1-4 EEL = 163162.1299 VDWAALS = 88352.1474 EELEC = -1234918.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 57556.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702921.2057 EKtot = 193592.1839 EPtot = -896513.3896 BOND = 9812.9541 ANGLE = 26301.3650 DIHED = 37999.2703 1-4 NB = 12733.2907 1-4 EEL = 163313.4849 VDWAALS = 87755.3941 EELEC = -1234429.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 57557.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702922.9843 EKtot = 193812.4716 EPtot = -896735.4559 BOND = 10040.0495 ANGLE = 26233.3273 DIHED = 37888.3128 1-4 NB = 12590.4224 1-4 EEL = 163207.3524 VDWAALS = 87621.3952 EELEC = -1234316.3156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 57558.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702923.0365 EKtot = 193968.9189 EPtot = -896891.9555 BOND = 9886.9854 ANGLE = 26207.5449 DIHED = 37893.4782 1-4 NB = 12640.2779 1-4 EEL = 163336.4227 VDWAALS = 87988.5159 EELEC = -1234845.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 57559.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702923.4511 EKtot = 194010.8868 EPtot = -896934.3379 BOND = 10051.1364 ANGLE = 26271.8982 DIHED = 37944.6429 1-4 NB = 12595.5199 1-4 EEL = 163133.2535 VDWAALS = 88276.7810 EELEC = -1235207.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 57560.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702922.2528 EKtot = 193930.1399 EPtot = -896852.3927 BOND = 10027.2417 ANGLE = 26283.6816 DIHED = 37959.6397 1-4 NB = 12547.6932 1-4 EEL = 163203.8295 VDWAALS = 88196.4358 EELEC = -1235070.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 57561.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702921.5967 EKtot = 193933.1520 EPtot = -896854.7487 BOND = 10034.2755 ANGLE = 26347.9227 DIHED = 37961.5330 1-4 NB = 12599.4836 1-4 EEL = 163148.4445 VDWAALS = 87949.0704 EELEC = -1234895.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 57562.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702923.3240 EKtot = 193411.0090 EPtot = -896334.3330 BOND = 9797.4981 ANGLE = 26350.8869 DIHED = 37879.3512 1-4 NB = 12691.2386 1-4 EEL = 163338.5079 VDWAALS = 87349.2214 EELEC = -1233741.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 57563.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702921.4342 EKtot = 193537.5340 EPtot = -896458.9681 BOND = 10093.2824 ANGLE = 26366.9538 DIHED = 37975.5459 1-4 NB = 12588.6570 1-4 EEL = 163208.5472 VDWAALS = 88013.7134 EELEC = -1234705.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 57564.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702917.0658 EKtot = 193315.1601 EPtot = -896232.2259 BOND = 9932.4773 ANGLE = 26318.1443 DIHED = 37937.6770 1-4 NB = 12595.2917 1-4 EEL = 163246.7622 VDWAALS = 87807.7471 EELEC = -1234070.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 57565.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702926.2417 EKtot = 193820.0035 EPtot = -896746.2452 BOND = 9905.4577 ANGLE = 26150.9648 DIHED = 37980.3524 1-4 NB = 12616.6421 1-4 EEL = 163139.2395 VDWAALS = 88458.2169 EELEC = -1234997.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 57566.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702925.3792 EKtot = 193693.6784 EPtot = -896619.0576 BOND = 9896.9805 ANGLE = 26123.9637 DIHED = 37970.0490 1-4 NB = 12630.0752 1-4 EEL = 163299.9547 VDWAALS = 87720.7372 EELEC = -1234260.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 57567.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702920.3588 EKtot = 193695.0160 EPtot = -896615.3748 BOND = 9833.7295 ANGLE = 26393.1181 DIHED = 37894.9193 1-4 NB = 12603.1802 1-4 EEL = 163157.7380 VDWAALS = 88055.1316 EELEC = -1234553.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 57568.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702923.6358 EKtot = 193580.3390 EPtot = -896503.9747 BOND = 9831.1594 ANGLE = 26285.9765 DIHED = 37988.6831 1-4 NB = 12678.8919 1-4 EEL = 163182.4917 VDWAALS = 88123.9746 EELEC = -1234595.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 57569.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702922.6385 EKtot = 193614.8556 EPtot = -896537.4941 BOND = 9938.6608 ANGLE = 26293.6234 DIHED = 37987.0133 1-4 NB = 12584.6568 1-4 EEL = 163160.3858 VDWAALS = 88594.4161 EELEC = -1235096.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 57570.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702922.7679 EKtot = 193544.8196 EPtot = -896467.5875 BOND = 9986.1192 ANGLE = 26153.6503 DIHED = 37914.2414 1-4 NB = 12649.1901 1-4 EEL = 163225.3674 VDWAALS = 88194.3794 EELEC = -1234590.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 57571.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702920.7160 EKtot = 193967.7993 EPtot = -896888.5152 BOND = 9940.0625 ANGLE = 26122.7473 DIHED = 37956.1421 1-4 NB = 12537.9170 1-4 EEL = 163131.3904 VDWAALS = 86883.8892 EELEC = -1233460.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 57572.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -702919.4122 EKtot = 193101.9986 EPtot = -896021.4107 BOND = 10129.7634 ANGLE = 26111.9319 DIHED = 37973.1639 1-4 NB = 12558.7317 1-4 EEL = 163009.8699 VDWAALS = 87513.5617 EELEC = -1233318.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 57573.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702924.2210 EKtot = 194119.2168 EPtot = -897043.4378 BOND = 9911.8092 ANGLE = 26140.3801 DIHED = 37874.7110 1-4 NB = 12623.1744 1-4 EEL = 163193.1549 VDWAALS = 87462.8277 EELEC = -1234249.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 57574.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702923.3772 EKtot = 193577.2888 EPtot = -896500.6661 BOND = 10071.9405 ANGLE = 26022.9864 DIHED = 38007.0967 1-4 NB = 12576.9546 1-4 EEL = 163183.3870 VDWAALS = 88403.4515 EELEC = -1234766.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 57575.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702920.6470 EKtot = 193741.3527 EPtot = -896661.9997 BOND = 9829.3992 ANGLE = 26394.3558 DIHED = 37944.6403 1-4 NB = 12664.2495 1-4 EEL = 163387.3055 VDWAALS = 87161.4018 EELEC = -1234043.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 57576.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702920.7604 EKtot = 193808.5385 EPtot = -896729.2989 BOND = 9883.6288 ANGLE = 26321.0610 DIHED = 37906.2933 1-4 NB = 12661.0048 1-4 EEL = 163318.9352 VDWAALS = 88809.5591 EELEC = -1235629.7811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 57577.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702919.1317 EKtot = 193485.1271 EPtot = -896404.2588 BOND = 9902.3797 ANGLE = 26389.1820 DIHED = 37833.4266 1-4 NB = 12526.9675 1-4 EEL = 162987.7977 VDWAALS = 87397.9261 EELEC = -1233441.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 57578.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702922.3037 EKtot = 193761.7808 EPtot = -896684.0845 BOND = 9924.9863 ANGLE = 26274.7737 DIHED = 37993.2407 1-4 NB = 12716.8057 1-4 EEL = 163111.9729 VDWAALS = 88402.1696 EELEC = -1235108.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 57579.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702920.1456 EKtot = 193860.0435 EPtot = -896780.1891 BOND = 9968.8635 ANGLE = 26175.5223 DIHED = 37861.4001 1-4 NB = 12552.4073 1-4 EEL = 163088.5877 VDWAALS = 87439.6797 EELEC = -1233866.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 57580.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702921.7963 EKtot = 193943.0210 EPtot = -896864.8173 BOND = 9867.4177 ANGLE = 26180.9266 DIHED = 37980.8146 1-4 NB = 12618.7976 1-4 EEL = 163131.1953 VDWAALS = 87490.4321 EELEC = -1234134.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 57581.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702920.0331 EKtot = 193833.4672 EPtot = -896753.5002 BOND = 9928.2156 ANGLE = 26184.3444 DIHED = 37980.7243 1-4 NB = 12622.0383 1-4 EEL = 163258.5778 VDWAALS = 88304.7524 EELEC = -1235032.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 57582.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702922.1525 EKtot = 193695.2959 EPtot = -896617.4484 BOND = 9933.6751 ANGLE = 26256.0351 DIHED = 38040.6134 1-4 NB = 12564.3449 1-4 EEL = 163217.5114 VDWAALS = 87536.7503 EELEC = -1234166.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 57583.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702919.7327 EKtot = 194130.6690 EPtot = -897050.4017 BOND = 9876.6634 ANGLE = 26392.2260 DIHED = 37940.6360 1-4 NB = 12506.4598 1-4 EEL = 162969.8978 VDWAALS = 88800.8790 EELEC = -1235537.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 57584.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702924.6105 EKtot = 193780.6814 EPtot = -896705.2919 BOND = 9741.2070 ANGLE = 26241.5960 DIHED = 37930.4415 1-4 NB = 12669.7202 1-4 EEL = 163207.4523 VDWAALS = 87715.9143 EELEC = -1234211.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 57585.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702925.2646 EKtot = 193918.5753 EPtot = -896843.8399 BOND = 9888.2402 ANGLE = 26166.5746 DIHED = 37902.6110 1-4 NB = 12550.1989 1-4 EEL = 163341.1695 VDWAALS = 88655.0951 EELEC = -1235347.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 57586.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702919.1785 EKtot = 193242.6331 EPtot = -896161.8116 BOND = 10068.0709 ANGLE = 26269.0536 DIHED = 38023.4449 1-4 NB = 12595.0975 1-4 EEL = 163125.6322 VDWAALS = 87317.9938 EELEC = -1233561.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 57587.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702920.2064 EKtot = 193334.7675 EPtot = -896254.9739 BOND = 9965.1305 ANGLE = 26156.8813 DIHED = 37851.0205 1-4 NB = 12542.8230 1-4 EEL = 162948.2229 VDWAALS = 87827.6818 EELEC = -1233546.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 57588.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702922.8247 EKtot = 193640.5974 EPtot = -896563.4221 BOND = 9832.3999 ANGLE = 25916.4255 DIHED = 37936.4663 1-4 NB = 12599.6898 1-4 EEL = 163470.8784 VDWAALS = 88898.7862 EELEC = -1235218.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 57589.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702923.1154 EKtot = 194227.0398 EPtot = -897150.1553 BOND = 9883.8682 ANGLE = 26086.8082 DIHED = 37942.8374 1-4 NB = 12621.4437 1-4 EEL = 163119.8563 VDWAALS = 87756.2027 EELEC = -1234561.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 57590.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702913.8480 EKtot = 193528.9704 EPtot = -896442.8184 BOND = 9903.9834 ANGLE = 26395.4520 DIHED = 37855.3022 1-4 NB = 12586.6390 1-4 EEL = 163312.1070 VDWAALS = 88316.5288 EELEC = -1234812.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 57591.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -702918.8313 EKtot = 192953.2134 EPtot = -895872.0447 BOND = 9992.2562 ANGLE = 26193.7552 DIHED = 37902.5065 1-4 NB = 12630.1046 1-4 EEL = 163164.7106 VDWAALS = 88561.8209 EELEC = -1234317.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 57592.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702920.1367 EKtot = 193467.2157 EPtot = -896387.3524 BOND = 10046.1865 ANGLE = 26291.1372 DIHED = 38094.4229 1-4 NB = 12523.5981 1-4 EEL = 162977.1729 VDWAALS = 87919.4771 EELEC = -1234239.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 57593.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702924.4710 EKtot = 194046.1369 EPtot = -896970.6079 BOND = 9781.5152 ANGLE = 26242.1258 DIHED = 37873.1655 1-4 NB = 12710.8193 1-4 EEL = 163207.7465 VDWAALS = 88259.6247 EELEC = -1235045.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 57594.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702922.6114 EKtot = 193756.4248 EPtot = -896679.0362 BOND = 9849.6886 ANGLE = 26173.1162 DIHED = 37953.1168 1-4 NB = 12720.7948 1-4 EEL = 163550.3038 VDWAALS = 88049.8926 EELEC = -1234975.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 57595.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702924.3379 EKtot = 194015.6425 EPtot = -896939.9805 BOND = 9883.5793 ANGLE = 26166.8304 DIHED = 38031.7727 1-4 NB = 12652.4486 1-4 EEL = 163291.7750 VDWAALS = 88549.8779 EELEC = -1235516.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 57596.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702922.7764 EKtot = 194050.7644 EPtot = -896973.5408 BOND = 9818.8687 ANGLE = 26389.5816 DIHED = 37916.9837 1-4 NB = 12569.0376 1-4 EEL = 163044.1500 VDWAALS = 88572.9210 EELEC = -1235285.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 57597.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702919.9925 EKtot = 193454.8308 EPtot = -896374.8233 BOND = 10063.9546 ANGLE = 26211.4006 DIHED = 37919.3756 1-4 NB = 12619.3056 1-4 EEL = 163334.3822 VDWAALS = 88300.2218 EELEC = -1234823.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 57598.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702919.6040 EKtot = 193712.0467 EPtot = -896631.6507 BOND = 10033.1682 ANGLE = 26217.0077 DIHED = 37988.1705 1-4 NB = 12672.8132 1-4 EEL = 163271.4933 VDWAALS = 87457.2201 EELEC = -1234271.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 57599.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702925.7643 EKtot = 193773.9351 EPtot = -896699.6994 BOND = 9914.3814 ANGLE = 26322.8401 DIHED = 38013.2605 1-4 NB = 12604.1644 1-4 EEL = 163229.6086 VDWAALS = 87990.2886 EELEC = -1234774.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 57600.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702922.6669 EKtot = 193732.6054 EPtot = -896655.2723 BOND = 10020.6155 ANGLE = 26224.3214 DIHED = 38013.5753 1-4 NB = 12532.6723 1-4 EEL = 163298.1507 VDWAALS = 87791.1580 EELEC = -1234535.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 57601.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702921.6288 EKtot = 193279.8281 EPtot = -896201.4569 BOND = 9976.4517 ANGLE = 26467.6664 DIHED = 37929.2150 1-4 NB = 12598.7215 1-4 EEL = 162886.9054 VDWAALS = 88482.2511 EELEC = -1234542.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 57602.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702923.7378 EKtot = 193509.9397 EPtot = -896433.6775 BOND = 9951.5768 ANGLE = 26422.6575 DIHED = 37971.3211 1-4 NB = 12703.8018 1-4 EEL = 163279.5769 VDWAALS = 88246.1618 EELEC = -1235008.7733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 57603.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702927.2975 EKtot = 193967.3049 EPtot = -896894.6024 BOND = 9987.7638 ANGLE = 26277.7820 DIHED = 38053.0401 1-4 NB = 12631.8920 1-4 EEL = 163338.4831 VDWAALS = 87999.7393 EELEC = -1235183.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 57604.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702920.7961 EKtot = 193398.1119 EPtot = -896318.9079 BOND = 10055.4073 ANGLE = 26495.0204 DIHED = 37936.0326 1-4 NB = 12665.9829 1-4 EEL = 163254.9605 VDWAALS = 88211.2200 EELEC = -1234937.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 57605.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702921.0842 EKtot = 193861.3188 EPtot = -896782.4030 BOND = 9954.9881 ANGLE = 26477.6734 DIHED = 37974.9632 1-4 NB = 12663.7666 1-4 EEL = 163442.0736 VDWAALS = 87337.2511 EELEC = -1234633.1190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 57606.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702921.1166 EKtot = 193369.2577 EPtot = -896290.3743 BOND = 10005.8420 ANGLE = 26351.0536 DIHED = 37991.5820 1-4 NB = 12526.6058 1-4 EEL = 163138.7060 VDWAALS = 87677.1939 EELEC = -1233981.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 57607.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702920.8909 EKtot = 193459.9835 EPtot = -896380.8744 BOND = 9978.8634 ANGLE = 26328.3544 DIHED = 37975.5800 1-4 NB = 12768.4973 1-4 EEL = 163304.0342 VDWAALS = 87998.9253 EELEC = -1234735.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 57608.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702924.1828 EKtot = 193901.4323 EPtot = -896825.6151 BOND = 9994.5092 ANGLE = 26154.1180 DIHED = 37946.0197 1-4 NB = 12593.7004 1-4 EEL = 163299.9930 VDWAALS = 87926.6103 EELEC = -1234740.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 57609.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702926.3893 EKtot = 193804.6756 EPtot = -896731.0649 BOND = 9873.0350 ANGLE = 26381.0409 DIHED = 38133.3686 1-4 NB = 12572.8406 1-4 EEL = 163059.6721 VDWAALS = 87767.3165 EELEC = -1234518.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 57610.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702926.2258 EKtot = 193693.5487 EPtot = -896619.7745 BOND = 9875.0453 ANGLE = 26383.7309 DIHED = 38015.4819 1-4 NB = 12643.4251 1-4 EEL = 163171.3759 VDWAALS = 88439.4612 EELEC = -1235148.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 57611.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702924.1491 EKtot = 193514.6703 EPtot = -896438.8195 BOND = 9966.4292 ANGLE = 26290.7641 DIHED = 37969.0465 1-4 NB = 12620.1961 1-4 EEL = 163206.2669 VDWAALS = 87206.2009 EELEC = -1233697.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 57612.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702920.8180 EKtot = 194044.2118 EPtot = -896965.0298 BOND = 9941.8176 ANGLE = 26325.3945 DIHED = 38015.7174 1-4 NB = 12543.1388 1-4 EEL = 163138.7305 VDWAALS = 88212.4353 EELEC = -1235142.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 57613.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702916.7989 EKtot = 193474.1644 EPtot = -896390.9632 BOND = 9954.6134 ANGLE = 26427.3551 DIHED = 37877.1973 1-4 NB = 12686.7730 1-4 EEL = 163294.4169 VDWAALS = 87945.2253 EELEC = -1234576.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 57614.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702917.9854 EKtot = 193646.9835 EPtot = -896564.9689 BOND = 9839.7525 ANGLE = 26410.9329 DIHED = 38026.4465 1-4 NB = 12597.1588 1-4 EEL = 162976.9986 VDWAALS = 88270.0333 EELEC = -1234686.2916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 57615.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702921.0209 EKtot = 193863.3277 EPtot = -896784.3486 BOND = 9826.5386 ANGLE = 26033.4263 DIHED = 38062.9932 1-4 NB = 12608.2914 1-4 EEL = 163084.3597 VDWAALS = 88109.4346 EELEC = -1234509.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 57616.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702919.6490 EKtot = 193705.4332 EPtot = -896625.0822 BOND = 9911.3347 ANGLE = 26309.1754 DIHED = 38058.9014 1-4 NB = 12587.3694 1-4 EEL = 163223.5467 VDWAALS = 88010.9311 EELEC = -1234726.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 57617.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702921.8740 EKtot = 193418.2678 EPtot = -896340.1418 BOND = 9749.8643 ANGLE = 26383.5870 DIHED = 37995.8856 1-4 NB = 12615.2453 1-4 EEL = 163181.6570 VDWAALS = 88817.0361 EELEC = -1235083.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 57618.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702920.6602 EKtot = 193527.8979 EPtot = -896448.5581 BOND = 9863.3617 ANGLE = 26327.7422 DIHED = 37944.9959 1-4 NB = 12668.1991 1-4 EEL = 163054.0771 VDWAALS = 87955.6696 EELEC = -1234262.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 57619.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702921.0176 EKtot = 193788.6954 EPtot = -896709.7130 BOND = 9929.8158 ANGLE = 26338.5357 DIHED = 37940.0909 1-4 NB = 12626.6212 1-4 EEL = 163368.4932 VDWAALS = 87808.4053 EELEC = -1234721.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 57620.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702921.4826 EKtot = 193672.5061 EPtot = -896593.9887 BOND = 9829.3582 ANGLE = 26328.4211 DIHED = 37996.6039 1-4 NB = 12720.8439 1-4 EEL = 163196.6635 VDWAALS = 87852.8261 EELEC = -1234518.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 57621.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702918.2318 EKtot = 193858.3012 EPtot = -896776.5330 BOND = 9877.8686 ANGLE = 26270.3787 DIHED = 37934.6760 1-4 NB = 12596.4025 1-4 EEL = 163423.7904 VDWAALS = 88109.9122 EELEC = -1234989.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 57622.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702917.2555 EKtot = 193585.0998 EPtot = -896502.3553 BOND = 10018.1090 ANGLE = 26229.2622 DIHED = 37925.3724 1-4 NB = 12641.4534 1-4 EEL = 163024.3902 VDWAALS = 87396.7465 EELEC = -1233737.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 57623.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702922.3048 EKtot = 194149.8654 EPtot = -897072.1702 BOND = 9946.7776 ANGLE = 26257.5396 DIHED = 38080.0508 1-4 NB = 12626.8008 1-4 EEL = 162840.1384 VDWAALS = 88056.2751 EELEC = -1234879.7525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 57624.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702920.6726 EKtot = 193852.7700 EPtot = -896773.4426 BOND = 9917.8650 ANGLE = 26202.0471 DIHED = 38017.1887 1-4 NB = 12627.0329 1-4 EEL = 163369.6293 VDWAALS = 87954.8315 EELEC = -1234862.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 57625.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -702920.2490 EKtot = 193119.8715 EPtot = -896040.1206 BOND = 9946.8753 ANGLE = 26260.9337 DIHED = 38051.9605 1-4 NB = 12554.8822 1-4 EEL = 163132.9937 VDWAALS = 88511.2229 EELEC = -1234498.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 57626.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702918.5641 EKtot = 193182.5707 EPtot = -896101.1348 BOND = 10024.7089 ANGLE = 26234.4908 DIHED = 37963.0783 1-4 NB = 12668.6692 1-4 EEL = 163055.8585 VDWAALS = 87960.0735 EELEC = -1234008.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 57627.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702917.4657 EKtot = 193484.8486 EPtot = -896402.3143 BOND = 9854.6134 ANGLE = 26301.4446 DIHED = 37955.4544 1-4 NB = 12613.1872 1-4 EEL = 163163.2054 VDWAALS = 87660.5397 EELEC = -1233950.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 57628.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702916.9868 EKtot = 193537.9549 EPtot = -896454.9417 BOND = 9953.7414 ANGLE = 26129.7658 DIHED = 38019.9287 1-4 NB = 12698.3379 1-4 EEL = 163171.7384 VDWAALS = 88517.8896 EELEC = -1234946.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 57629.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702918.9697 EKtot = 193810.8968 EPtot = -896729.8666 BOND = 9867.3971 ANGLE = 26277.0226 DIHED = 38061.7192 1-4 NB = 12567.0686 1-4 EEL = 163217.7733 VDWAALS = 87371.2935 EELEC = -1234092.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 57630.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702920.2704 EKtot = 193834.2173 EPtot = -896754.4877 BOND = 9943.3800 ANGLE = 26163.2866 DIHED = 38129.3640 1-4 NB = 12562.3045 1-4 EEL = 163010.8150 VDWAALS = 88206.2496 EELEC = -1234769.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 57631.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702916.9496 EKtot = 193522.7989 EPtot = -896439.7485 BOND = 10014.4815 ANGLE = 26308.5435 DIHED = 37922.9087 1-4 NB = 12609.3560 1-4 EEL = 163076.2939 VDWAALS = 88823.2274 EELEC = -1235194.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 57632.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702920.8208 EKtot = 193658.3100 EPtot = -896579.1307 BOND = 9806.2028 ANGLE = 26264.9884 DIHED = 38047.1939 1-4 NB = 12644.0590 1-4 EEL = 163241.8615 VDWAALS = 87642.4776 EELEC = -1234225.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 57633.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702921.4128 EKtot = 193762.6016 EPtot = -896684.0144 BOND = 9908.8592 ANGLE = 26312.7196 DIHED = 37913.5595 1-4 NB = 12637.9919 1-4 EEL = 163106.9844 VDWAALS = 87279.0436 EELEC = -1233843.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 57634.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702922.5349 EKtot = 193711.8350 EPtot = -896634.3700 BOND = 9941.6084 ANGLE = 26121.6599 DIHED = 38051.8158 1-4 NB = 12681.1926 1-4 EEL = 163303.9945 VDWAALS = 88472.0154 EELEC = -1235206.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 57635.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702921.5596 EKtot = 193430.3441 EPtot = -896351.9036 BOND = 9978.2642 ANGLE = 26213.6992 DIHED = 38137.7368 1-4 NB = 12586.6656 1-4 EEL = 163252.2529 VDWAALS = 87391.3177 EELEC = -1233911.8400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 57636.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702918.8427 EKtot = 193836.8412 EPtot = -896755.6839 BOND = 10087.6131 ANGLE = 26328.7818 DIHED = 38085.7647 1-4 NB = 12551.8951 1-4 EEL = 163216.4102 VDWAALS = 88934.6217 EELEC = -1235960.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 57637.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702920.4149 EKtot = 193763.0936 EPtot = -896683.5084 BOND = 10083.1053 ANGLE = 26371.0045 DIHED = 38063.1268 1-4 NB = 12538.9286 1-4 EEL = 162990.5598 VDWAALS = 87920.2993 EELEC = -1234650.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 57638.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702921.1266 EKtot = 193602.9022 EPtot = -896524.0288 BOND = 10033.3594 ANGLE = 26215.0454 DIHED = 38059.3949 1-4 NB = 12609.2386 1-4 EEL = 163133.6173 VDWAALS = 88181.9009 EELEC = -1234756.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 57639.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702919.8596 EKtot = 193658.3236 EPtot = -896578.1832 BOND = 9870.9037 ANGLE = 26315.5658 DIHED = 38127.4576 1-4 NB = 12567.6022 1-4 EEL = 163186.8369 VDWAALS = 88408.5382 EELEC = -1235055.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 57640.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702920.5963 EKtot = 193445.2688 EPtot = -896365.8650 BOND = 9822.9892 ANGLE = 26294.1060 DIHED = 37915.0325 1-4 NB = 12681.2576 1-4 EEL = 163356.1549 VDWAALS = 88071.6383 EELEC = -1234507.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 57641.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702924.7706 EKtot = 193921.8646 EPtot = -896846.6353 BOND = 9885.9452 ANGLE = 26199.8386 DIHED = 37951.1208 1-4 NB = 12615.8694 1-4 EEL = 163161.3026 VDWAALS = 87712.7408 EELEC = -1234373.4526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 57642.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702924.8736 EKtot = 193702.7798 EPtot = -896627.6534 BOND = 9931.8645 ANGLE = 26270.9060 DIHED = 37993.8409 1-4 NB = 12655.7030 1-4 EEL = 163188.7901 VDWAALS = 87354.0144 EELEC = -1234022.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 57643.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702923.3296 EKtot = 193797.5201 EPtot = -896720.8497 BOND = 9898.1956 ANGLE = 26211.8371 DIHED = 37932.8742 1-4 NB = 12654.3759 1-4 EEL = 163224.7605 VDWAALS = 88164.0373 EELEC = -1234806.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 57644.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702921.1896 EKtot = 193987.5036 EPtot = -896908.6933 BOND = 10001.4445 ANGLE = 26388.7145 DIHED = 38024.2990 1-4 NB = 12598.6129 1-4 EEL = 162906.1045 VDWAALS = 88112.9080 EELEC = -1234940.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 57645.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702923.6050 EKtot = 194136.3128 EPtot = -897059.9178 BOND = 9965.9814 ANGLE = 26164.4790 DIHED = 37951.9461 1-4 NB = 12541.7533 1-4 EEL = 163113.3217 VDWAALS = 88449.3231 EELEC = -1235246.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 57646.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702922.3610 EKtot = 193796.9756 EPtot = -896719.3366 BOND = 10041.7417 ANGLE = 26520.6021 DIHED = 37856.7516 1-4 NB = 12644.3686 1-4 EEL = 163171.9996 VDWAALS = 87515.2748 EELEC = -1234470.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 57647.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702924.0587 EKtot = 193730.0977 EPtot = -896654.1564 BOND = 10055.5923 ANGLE = 26276.1900 DIHED = 37914.1531 1-4 NB = 12620.4577 1-4 EEL = 162984.5323 VDWAALS = 88099.6438 EELEC = -1234604.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 57648.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702923.0307 EKtot = 193884.9508 EPtot = -896807.9815 BOND = 9922.3185 ANGLE = 26455.2636 DIHED = 38004.7062 1-4 NB = 12658.1989 1-4 EEL = 163167.3659 VDWAALS = 87568.2314 EELEC = -1234584.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 57649.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702922.2073 EKtot = 193975.3940 EPtot = -896897.6013 BOND = 10059.7330 ANGLE = 26282.8134 DIHED = 37960.7538 1-4 NB = 12612.1580 1-4 EEL = 163070.3964 VDWAALS = 88495.0675 EELEC = -1235378.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 57650.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702923.0206 EKtot = 193624.2166 EPtot = -896547.2372 BOND = 10088.2749 ANGLE = 26223.5918 DIHED = 37976.1795 1-4 NB = 12645.8396 1-4 EEL = 162930.2866 VDWAALS = 88490.0341 EELEC = -1234901.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 57651.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702923.5938 EKtot = 193481.0120 EPtot = -896404.6058 BOND = 10030.5393 ANGLE = 26247.2849 DIHED = 38121.4948 1-4 NB = 12626.8768 1-4 EEL = 163100.4077 VDWAALS = 88145.2483 EELEC = -1234676.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 57652.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702922.6538 EKtot = 193753.7274 EPtot = -896676.3812 BOND = 9850.2257 ANGLE = 26338.2678 DIHED = 38067.1440 1-4 NB = 12653.8358 1-4 EEL = 163374.6575 VDWAALS = 88378.0067 EELEC = -1235338.5186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 57653.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702923.4375 EKtot = 193927.7832 EPtot = -896851.2207 BOND = 10034.3707 ANGLE = 26423.4030 DIHED = 37864.8763 1-4 NB = 12512.7342 1-4 EEL = 162887.3991 VDWAALS = 87696.8984 EELEC = -1234270.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 57654.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702920.6103 EKtot = 193379.1975 EPtot = -896299.8078 BOND = 10122.6142 ANGLE = 26455.2142 DIHED = 37960.9004 1-4 NB = 12583.8253 1-4 EEL = 163274.8505 VDWAALS = 87955.8177 EELEC = -1234653.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 57655.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702924.8187 EKtot = 193823.0125 EPtot = -896747.8312 BOND = 9914.3737 ANGLE = 26375.3768 DIHED = 38042.0386 1-4 NB = 12548.7868 1-4 EEL = 163030.5103 VDWAALS = 88510.8826 EELEC = -1235169.8001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 57656.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702920.8671 EKtot = 193702.4433 EPtot = -896623.3104 BOND = 9988.6413 ANGLE = 26400.0887 DIHED = 37993.8101 1-4 NB = 12712.7469 1-4 EEL = 163273.3000 VDWAALS = 88178.4286 EELEC = -1235170.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 57657.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702923.1772 EKtot = 193869.2399 EPtot = -896792.4171 BOND = 9965.8030 ANGLE = 26361.9115 DIHED = 38073.2152 1-4 NB = 12569.2725 1-4 EEL = 163058.9911 VDWAALS = 88135.6719 EELEC = -1234957.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 57658.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702921.8785 EKtot = 193768.0200 EPtot = -896689.8985 BOND = 10018.0048 ANGLE = 26190.5985 DIHED = 37954.2838 1-4 NB = 12641.1115 1-4 EEL = 163109.6162 VDWAALS = 87528.0145 EELEC = -1234131.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 57659.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702922.3488 EKtot = 193683.0986 EPtot = -896605.4474 BOND = 9983.2066 ANGLE = 26341.4155 DIHED = 37997.4853 1-4 NB = 12610.6484 1-4 EEL = 163107.3624 VDWAALS = 88493.9184 EELEC = -1235139.4841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 57660.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702923.1804 EKtot = 193354.9870 EPtot = -896278.1674 BOND = 10022.0839 ANGLE = 26240.6700 DIHED = 38121.9806 1-4 NB = 12648.8448 1-4 EEL = 163132.2201 VDWAALS = 87889.8720 EELEC = -1234333.8389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 57661.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702920.6684 EKtot = 193609.5479 EPtot = -896530.2162 BOND = 9965.6960 ANGLE = 26205.4556 DIHED = 37953.2323 1-4 NB = 12686.5600 1-4 EEL = 163307.8643 VDWAALS = 87975.2332 EELEC = -1234624.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 57662.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702919.3160 EKtot = 193525.3383 EPtot = -896444.6543 BOND = 9918.1204 ANGLE = 26288.2442 DIHED = 38007.9993 1-4 NB = 12677.1083 1-4 EEL = 163166.6801 VDWAALS = 88538.3854 EELEC = -1235041.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 57663.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702925.1741 EKtot = 193644.4145 EPtot = -896569.5886 BOND = 9968.8650 ANGLE = 26251.4450 DIHED = 38019.4689 1-4 NB = 12644.9742 1-4 EEL = 163350.4791 VDWAALS = 87927.1702 EELEC = -1234731.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 57664.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -702919.1210 EKtot = 193254.8037 EPtot = -896173.9247 BOND = 9969.7142 ANGLE = 26179.7809 DIHED = 38033.7385 1-4 NB = 12611.4123 1-4 EEL = 163261.5648 VDWAALS = 88618.2884 EELEC = -1234848.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 57665.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702919.8897 EKtot = 193917.5063 EPtot = -896837.3960 BOND = 9908.6025 ANGLE = 26259.1811 DIHED = 37824.8915 1-4 NB = 12698.3350 1-4 EEL = 163297.5969 VDWAALS = 87792.1546 EELEC = -1234618.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 57666.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702918.8810 EKtot = 193582.5566 EPtot = -896501.4376 BOND = 9844.4392 ANGLE = 26363.4123 DIHED = 37955.4635 1-4 NB = 12632.8788 1-4 EEL = 163100.5198 VDWAALS = 88269.8920 EELEC = -1234668.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 57667.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702918.2973 EKtot = 194035.6598 EPtot = -896953.9571 BOND = 9915.3991 ANGLE = 26194.2044 DIHED = 37852.5274 1-4 NB = 12724.2869 1-4 EEL = 163190.4862 VDWAALS = 88435.2488 EELEC = -1235266.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 57668.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702922.9106 EKtot = 193714.3323 EPtot = -896637.2429 BOND = 9736.2617 ANGLE = 26222.8643 DIHED = 38005.6027 1-4 NB = 12663.5939 1-4 EEL = 163211.2011 VDWAALS = 87197.6917 EELEC = -1233674.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 57669.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702922.9071 EKtot = 193623.9420 EPtot = -896546.8491 BOND = 9880.0599 ANGLE = 26193.1513 DIHED = 37908.0817 1-4 NB = 12713.7229 1-4 EEL = 163351.8099 VDWAALS = 87967.8878 EELEC = -1234561.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 57670.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702921.2084 EKtot = 193885.0293 EPtot = -896806.2377 BOND = 9920.9897 ANGLE = 26141.1165 DIHED = 37915.0040 1-4 NB = 12650.1455 1-4 EEL = 163316.8028 VDWAALS = 87757.1970 EELEC = -1234507.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 57671.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702920.5916 EKtot = 193904.8471 EPtot = -896825.4387 BOND = 9980.1692 ANGLE = 26348.4394 DIHED = 37875.1055 1-4 NB = 12552.6529 1-4 EEL = 163013.4527 VDWAALS = 87771.5303 EELEC = -1234366.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 57672.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702922.7917 EKtot = 193861.0567 EPtot = -896783.8484 BOND = 9948.8285 ANGLE = 26193.7899 DIHED = 37979.7091 1-4 NB = 12559.2499 1-4 EEL = 163291.5423 VDWAALS = 88651.1691 EELEC = -1235408.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 57673.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702925.2525 EKtot = 193765.8322 EPtot = -896691.0847 BOND = 9925.8455 ANGLE = 26223.5146 DIHED = 38025.2796 1-4 NB = 12618.5703 1-4 EEL = 163004.0113 VDWAALS = 87889.7695 EELEC = -1234378.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 57674.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702926.7624 EKtot = 194133.0152 EPtot = -897059.7777 BOND = 9961.9568 ANGLE = 26147.2842 DIHED = 37898.9942 1-4 NB = 12610.6529 1-4 EEL = 162982.2288 VDWAALS = 87560.9589 EELEC = -1234221.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 57675.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702926.2128 EKtot = 193957.5535 EPtot = -896883.7663 BOND = 9942.6517 ANGLE = 26314.6486 DIHED = 37896.6200 1-4 NB = 12663.7007 1-4 EEL = 162972.3513 VDWAALS = 87709.1283 EELEC = -1234382.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 57676.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702920.8903 EKtot = 193881.0681 EPtot = -896801.9584 BOND = 9978.2257 ANGLE = 26354.8444 DIHED = 37939.8141 1-4 NB = 12476.4602 1-4 EEL = 162955.0143 VDWAALS = 88092.0673 EELEC = -1234598.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 57677.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702922.6503 EKtot = 193637.4486 EPtot = -896560.0989 BOND = 9860.4510 ANGLE = 26228.6180 DIHED = 37914.5477 1-4 NB = 12686.9033 1-4 EEL = 163169.7265 VDWAALS = 87994.8528 EELEC = -1234415.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 57678.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702921.5703 EKtot = 193544.3630 EPtot = -896465.9333 BOND = 9961.3063 ANGLE = 26339.4859 DIHED = 37912.0737 1-4 NB = 12596.4984 1-4 EEL = 163246.4304 VDWAALS = 87925.9540 EELEC = -1234447.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 57679.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702926.8522 EKtot = 194297.0363 EPtot = -897223.8885 BOND = 9873.9335 ANGLE = 26293.1330 DIHED = 37867.4185 1-4 NB = 12596.7959 1-4 EEL = 163135.9109 VDWAALS = 87460.8602 EELEC = -1234451.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 57680.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702922.2037 EKtot = 193789.5192 EPtot = -896711.7228 BOND = 9926.3478 ANGLE = 26189.1370 DIHED = 37971.1421 1-4 NB = 12644.3614 1-4 EEL = 163310.6404 VDWAALS = 87412.0160 EELEC = -1234165.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 57681.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702920.7987 EKtot = 193881.6368 EPtot = -896802.4355 BOND = 10023.3567 ANGLE = 26100.1261 DIHED = 37896.6290 1-4 NB = 12638.5558 1-4 EEL = 163211.7507 VDWAALS = 88756.5600 EELEC = -1235429.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 57682.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702925.6790 EKtot = 194098.5557 EPtot = -897024.2347 BOND = 9991.5687 ANGLE = 26349.7935 DIHED = 38017.8066 1-4 NB = 12578.6699 1-4 EEL = 163190.3142 VDWAALS = 88392.6298 EELEC = -1235545.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 57683.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702921.7301 EKtot = 193713.9282 EPtot = -896635.6583 BOND = 9904.8721 ANGLE = 26463.6818 DIHED = 37943.4454 1-4 NB = 12605.4894 1-4 EEL = 163152.6202 VDWAALS = 87895.1101 EELEC = -1234600.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 57684.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702925.8742 EKtot = 194182.4868 EPtot = -897108.3610 BOND = 9940.2536 ANGLE = 26255.0408 DIHED = 37889.8793 1-4 NB = 12652.1352 1-4 EEL = 163336.1740 VDWAALS = 87902.4655 EELEC = -1235084.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 57685.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702925.1150 EKtot = 193925.1441 EPtot = -896850.2591 BOND = 9948.1612 ANGLE = 26228.1737 DIHED = 37955.2987 1-4 NB = 12652.8260 1-4 EEL = 163183.4946 VDWAALS = 88408.0136 EELEC = -1235226.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 57686.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702923.4930 EKtot = 193673.4085 EPtot = -896596.9014 BOND = 9928.4642 ANGLE = 26192.8633 DIHED = 38017.3423 1-4 NB = 12554.7359 1-4 EEL = 162982.8958 VDWAALS = 88188.3881 EELEC = -1234461.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 57687.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702920.5980 EKtot = 194025.5207 EPtot = -896946.1187 BOND = 9885.4218 ANGLE = 26424.9876 DIHED = 37908.1612 1-4 NB = 12583.7050 1-4 EEL = 162993.8864 VDWAALS = 88410.8909 EELEC = -1235153.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 57688.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702923.6593 EKtot = 194080.0929 EPtot = -897003.7522 BOND = 9874.5033 ANGLE = 26151.6294 DIHED = 38050.9523 1-4 NB = 12654.6474 1-4 EEL = 163220.0035 VDWAALS = 88576.0254 EELEC = -1235531.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 57689.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702926.5117 EKtot = 193755.0039 EPtot = -896681.5156 BOND = 9951.1514 ANGLE = 26081.5424 DIHED = 37982.9161 1-4 NB = 12663.8069 1-4 EEL = 163152.7904 VDWAALS = 87336.9766 EELEC = -1233850.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 57690.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702924.5380 EKtot = 193857.0130 EPtot = -896781.5510 BOND = 9831.0434 ANGLE = 26287.7104 DIHED = 37976.8569 1-4 NB = 12660.6006 1-4 EEL = 163038.7452 VDWAALS = 88117.0781 EELEC = -1234693.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 57691.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702922.3486 EKtot = 193504.2946 EPtot = -896426.6432 BOND = 9920.3538 ANGLE = 26262.5648 DIHED = 37980.5580 1-4 NB = 12670.1211 1-4 EEL = 163089.4753 VDWAALS = 88514.1068 EELEC = -1234863.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 57692.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702924.4504 EKtot = 193478.5091 EPtot = -896402.9595 BOND = 9957.2966 ANGLE = 26099.1153 DIHED = 37990.9612 1-4 NB = 12544.8838 1-4 EEL = 163054.3002 VDWAALS = 88075.7678 EELEC = -1234125.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 57693.000 TEMP(K) = 304.37 PRESS = 0.0 Etot = -702924.1417 EKtot = 194509.6836 EPtot = -897433.8252 BOND = 10081.2552 ANGLE = 26353.0991 DIHED = 37885.4212 1-4 NB = 12613.0894 1-4 EEL = 163040.4561 VDWAALS = 87688.9336 EELEC = -1235096.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 57694.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702919.5171 EKtot = 193823.7867 EPtot = -896743.3038 BOND = 9902.9189 ANGLE = 26411.1555 DIHED = 37908.5678 1-4 NB = 12582.9073 1-4 EEL = 163227.4119 VDWAALS = 88228.0448 EELEC = -1235004.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 57695.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702920.3789 EKtot = 194138.3020 EPtot = -897058.6809 BOND = 9995.1299 ANGLE = 26607.3946 DIHED = 37966.8465 1-4 NB = 12527.6987 1-4 EEL = 162951.8269 VDWAALS = 87430.8938 EELEC = -1234538.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 57696.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -702924.2614 EKtot = 194362.6558 EPtot = -897286.9172 BOND = 9928.5921 ANGLE = 26404.6922 DIHED = 37944.5294 1-4 NB = 12622.6180 1-4 EEL = 163204.7276 VDWAALS = 88077.3563 EELEC = -1235469.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 57697.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702922.1905 EKtot = 194206.1181 EPtot = -897128.3086 BOND = 9935.4589 ANGLE = 26283.8110 DIHED = 37940.6902 1-4 NB = 12569.8784 1-4 EEL = 163109.0254 VDWAALS = 88154.0282 EELEC = -1235121.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 57698.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702921.2870 EKtot = 193674.2875 EPtot = -896595.5745 BOND = 10058.9655 ANGLE = 26339.7217 DIHED = 38034.1001 1-4 NB = 12671.9012 1-4 EEL = 163055.1691 VDWAALS = 88113.9356 EELEC = -1234869.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 57699.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702923.1067 EKtot = 193558.4546 EPtot = -896481.5613 BOND = 9894.1724 ANGLE = 26218.0854 DIHED = 38007.5158 1-4 NB = 12756.4245 1-4 EEL = 163569.5143 VDWAALS = 87566.1237 EELEC = -1234493.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 57700.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702923.5457 EKtot = 194122.6569 EPtot = -897046.2026 BOND = 9905.0361 ANGLE = 26360.3077 DIHED = 37883.0272 1-4 NB = 12632.0244 1-4 EEL = 163337.8928 VDWAALS = 88249.6108 EELEC = -1235414.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 57701.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702927.1584 EKtot = 194269.5018 EPtot = -897196.6602 BOND = 9956.4375 ANGLE = 26150.8333 DIHED = 38019.0741 1-4 NB = 12545.1787 1-4 EEL = 163308.1243 VDWAALS = 87948.2349 EELEC = -1235124.5430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 57702.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702923.2647 EKtot = 193524.8773 EPtot = -896448.1421 BOND = 10019.5990 ANGLE = 26277.0836 DIHED = 38094.7405 1-4 NB = 12651.9061 1-4 EEL = 163300.5340 VDWAALS = 88150.8110 EELEC = -1234942.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 57703.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702922.1622 EKtot = 193726.0488 EPtot = -896648.2110 BOND = 9899.2579 ANGLE = 26162.5455 DIHED = 38098.1315 1-4 NB = 12673.2200 1-4 EEL = 163400.9825 VDWAALS = 86851.7465 EELEC = -1233734.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 57704.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702921.5542 EKtot = 193450.3851 EPtot = -896371.9393 BOND = 9960.1536 ANGLE = 26183.2288 DIHED = 37792.5579 1-4 NB = 12599.4594 1-4 EEL = 163172.6034 VDWAALS = 87212.7472 EELEC = -1233292.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 57705.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702925.2474 EKtot = 194007.2233 EPtot = -896932.4708 BOND = 9888.6813 ANGLE = 26222.9777 DIHED = 37985.2981 1-4 NB = 12608.0650 1-4 EEL = 163172.3882 VDWAALS = 87919.0288 EELEC = -1234728.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 57706.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702922.2890 EKtot = 193440.8099 EPtot = -896363.0989 BOND = 9983.0884 ANGLE = 26228.0495 DIHED = 38037.1158 1-4 NB = 12581.5062 1-4 EEL = 163176.1352 VDWAALS = 87869.8870 EELEC = -1234238.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 57707.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702925.3180 EKtot = 193929.1292 EPtot = -896854.4472 BOND = 9757.9817 ANGLE = 26153.4926 DIHED = 38022.8403 1-4 NB = 12674.3196 1-4 EEL = 163341.0137 VDWAALS = 87722.9742 EELEC = -1234527.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 57708.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702921.0142 EKtot = 193264.0481 EPtot = -896185.0623 BOND = 9809.8760 ANGLE = 26224.5428 DIHED = 38111.4455 1-4 NB = 12602.2236 1-4 EEL = 163385.2413 VDWAALS = 87842.1277 EELEC = -1234160.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 57709.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702921.3871 EKtot = 193649.8251 EPtot = -896571.2122 BOND = 9905.1841 ANGLE = 26083.8099 DIHED = 37987.6918 1-4 NB = 12673.0461 1-4 EEL = 163133.3203 VDWAALS = 88478.9900 EELEC = -1234833.2543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 57710.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702920.6513 EKtot = 193920.0520 EPtot = -896840.7034 BOND = 9976.7511 ANGLE = 26265.0012 DIHED = 37956.7717 1-4 NB = 12697.6173 1-4 EEL = 163176.4975 VDWAALS = 87839.0218 EELEC = -1234752.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 57711.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702920.1304 EKtot = 193723.6503 EPtot = -896643.7807 BOND = 9928.7539 ANGLE = 26332.8895 DIHED = 38038.8469 1-4 NB = 12627.7037 1-4 EEL = 163140.7977 VDWAALS = 87829.6384 EELEC = -1234542.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 57712.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702919.3919 EKtot = 194018.8941 EPtot = -896938.2860 BOND = 9930.0027 ANGLE = 26218.7389 DIHED = 38019.6537 1-4 NB = 12660.8816 1-4 EEL = 163241.7843 VDWAALS = 88243.0482 EELEC = -1235252.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 57713.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702923.7088 EKtot = 194251.7694 EPtot = -897175.4783 BOND = 9836.2066 ANGLE = 26101.7582 DIHED = 38022.4583 1-4 NB = 12629.4223 1-4 EEL = 163336.6050 VDWAALS = 88038.4974 EELEC = -1235140.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 57714.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702919.6329 EKtot = 193629.6568 EPtot = -896549.2897 BOND = 10074.0321 ANGLE = 26222.9367 DIHED = 38012.7084 1-4 NB = 12620.8580 1-4 EEL = 163142.2450 VDWAALS = 88637.1206 EELEC = -1235259.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 57715.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702920.9156 EKtot = 193458.7385 EPtot = -896379.6541 BOND = 9887.6261 ANGLE = 26316.1876 DIHED = 38097.1795 1-4 NB = 12628.7732 1-4 EEL = 163155.6949 VDWAALS = 87787.9926 EELEC = -1234253.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 57716.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702920.0624 EKtot = 194122.6182 EPtot = -897042.6806 BOND = 9971.4048 ANGLE = 26213.6890 DIHED = 37977.2697 1-4 NB = 12584.2697 1-4 EEL = 163079.8891 VDWAALS = 87950.1696 EELEC = -1234819.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 57717.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702918.3608 EKtot = 193544.4334 EPtot = -896462.7941 BOND = 9969.4512 ANGLE = 26121.6201 DIHED = 37966.7130 1-4 NB = 12626.2119 1-4 EEL = 163455.3415 VDWAALS = 87896.7108 EELEC = -1234498.8427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 57718.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702921.9285 EKtot = 193811.5769 EPtot = -896733.5054 BOND = 9880.7036 ANGLE = 26160.7866 DIHED = 37884.9524 1-4 NB = 12661.8293 1-4 EEL = 163478.0984 VDWAALS = 88784.6464 EELEC = -1235584.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 57719.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702919.8882 EKtot = 193366.2624 EPtot = -896286.1507 BOND = 9895.1009 ANGLE = 26252.6687 DIHED = 37857.8898 1-4 NB = 12716.8299 1-4 EEL = 163388.0037 VDWAALS = 87798.1727 EELEC = -1234194.8164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 57720.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702923.6426 EKtot = 194098.6669 EPtot = -897022.3096 BOND = 10035.8225 ANGLE = 26110.8439 DIHED = 37939.7186 1-4 NB = 12542.6765 1-4 EEL = 163083.5448 VDWAALS = 87991.2232 EELEC = -1234726.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 57721.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702920.5820 EKtot = 193642.4155 EPtot = -896562.9975 BOND = 10072.8387 ANGLE = 26184.6077 DIHED = 37888.7913 1-4 NB = 12608.6665 1-4 EEL = 163097.4131 VDWAALS = 88034.6451 EELEC = -1234449.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 57722.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702922.5077 EKtot = 193861.2272 EPtot = -896783.7348 BOND = 9889.9954 ANGLE = 26155.1249 DIHED = 37951.6798 1-4 NB = 12603.4322 1-4 EEL = 163377.5939 VDWAALS = 87867.5504 EELEC = -1234629.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 57723.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702923.6498 EKtot = 193784.0483 EPtot = -896707.6982 BOND = 9914.5373 ANGLE = 26203.5325 DIHED = 38042.3787 1-4 NB = 12667.0903 1-4 EEL = 163188.8849 VDWAALS = 88664.8271 EELEC = -1235388.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 57724.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702922.9497 EKtot = 194134.9482 EPtot = -897057.8979 BOND = 9960.0146 ANGLE = 26336.0795 DIHED = 37855.0719 1-4 NB = 12622.5356 1-4 EEL = 163094.9101 VDWAALS = 88417.6901 EELEC = -1235344.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 57725.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702920.4669 EKtot = 193422.2645 EPtot = -896342.7313 BOND = 9987.7018 ANGLE = 26194.4089 DIHED = 37911.7365 1-4 NB = 12585.1141 1-4 EEL = 163067.5915 VDWAALS = 88318.8833 EELEC = -1234408.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 57726.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702920.9068 EKtot = 193899.3136 EPtot = -896820.2205 BOND = 9879.2104 ANGLE = 26241.6075 DIHED = 37806.8088 1-4 NB = 12630.9158 1-4 EEL = 163423.0213 VDWAALS = 89160.5563 EELEC = -1235962.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 57727.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702924.8593 EKtot = 193915.2421 EPtot = -896840.1014 BOND = 9915.8279 ANGLE = 26112.2826 DIHED = 38029.5215 1-4 NB = 12690.4990 1-4 EEL = 163230.7688 VDWAALS = 87395.0939 EELEC = -1234214.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 57728.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702923.4388 EKtot = 194150.8821 EPtot = -897074.3208 BOND = 9873.9990 ANGLE = 26345.3769 DIHED = 38039.1716 1-4 NB = 12611.6522 1-4 EEL = 163150.5493 VDWAALS = 87584.4836 EELEC = -1234679.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 57729.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702920.6184 EKtot = 193360.3015 EPtot = -896280.9199 BOND = 10091.2932 ANGLE = 26172.4423 DIHED = 37978.6651 1-4 NB = 12634.1628 1-4 EEL = 163039.7859 VDWAALS = 88156.1694 EELEC = -1234353.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 57730.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702926.2701 EKtot = 193945.9899 EPtot = -896872.2600 BOND = 9907.5085 ANGLE = 26309.8561 DIHED = 37882.8750 1-4 NB = 12653.6474 1-4 EEL = 163249.7116 VDWAALS = 88174.6242 EELEC = -1235050.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 57731.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702920.5430 EKtot = 193871.3453 EPtot = -896791.8883 BOND = 10025.3071 ANGLE = 26332.2838 DIHED = 37976.0335 1-4 NB = 12554.9398 1-4 EEL = 163062.4352 VDWAALS = 88086.6580 EELEC = -1234829.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 57732.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -702923.2786 EKtot = 194290.1921 EPtot = -897213.4707 BOND = 9905.5209 ANGLE = 26283.9916 DIHED = 37918.2460 1-4 NB = 12660.3241 1-4 EEL = 163099.6057 VDWAALS = 88095.8920 EELEC = -1235177.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 57733.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702921.8278 EKtot = 194229.5778 EPtot = -897151.4056 BOND = 10013.0221 ANGLE = 26127.4721 DIHED = 37968.0619 1-4 NB = 12575.0968 1-4 EEL = 163112.6784 VDWAALS = 87509.1597 EELEC = -1234456.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 57734.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702927.5473 EKtot = 193880.6104 EPtot = -896808.1577 BOND = 9898.0218 ANGLE = 26255.6370 DIHED = 38001.5880 1-4 NB = 12587.8351 1-4 EEL = 163257.6881 VDWAALS = 87412.9759 EELEC = -1234221.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 57735.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702925.3118 EKtot = 194175.1020 EPtot = -897100.4138 BOND = 9847.8378 ANGLE = 26075.0972 DIHED = 37989.0514 1-4 NB = 12673.1681 1-4 EEL = 163389.0055 VDWAALS = 88443.3711 EELEC = -1235517.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 57736.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702922.5289 EKtot = 193539.0613 EPtot = -896461.5902 BOND = 9855.2223 ANGLE = 26374.9776 DIHED = 37897.8425 1-4 NB = 12578.4840 1-4 EEL = 163388.6088 VDWAALS = 87483.4816 EELEC = -1234040.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 57737.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702921.2404 EKtot = 193681.3971 EPtot = -896602.6375 BOND = 9915.8299 ANGLE = 26254.5600 DIHED = 37887.2310 1-4 NB = 12630.5480 1-4 EEL = 163441.2431 VDWAALS = 87696.3150 EELEC = -1234428.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 57738.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702922.7567 EKtot = 193672.2002 EPtot = -896594.9569 BOND = 9835.7317 ANGLE = 26232.2681 DIHED = 37884.0981 1-4 NB = 12599.9568 1-4 EEL = 163241.9393 VDWAALS = 87966.8006 EELEC = -1234355.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 57739.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702921.9516 EKtot = 193660.8864 EPtot = -896582.8380 BOND = 9979.6699 ANGLE = 26261.8270 DIHED = 38028.4306 1-4 NB = 12571.2651 1-4 EEL = 163313.1348 VDWAALS = 88341.6615 EELEC = -1235078.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 57740.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702923.9070 EKtot = 193770.6068 EPtot = -896694.5138 BOND = 9974.8232 ANGLE = 26132.5016 DIHED = 38014.7176 1-4 NB = 12698.5650 1-4 EEL = 163188.2802 VDWAALS = 89045.6818 EELEC = -1235749.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 57741.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702921.6907 EKtot = 193712.1820 EPtot = -896633.8727 BOND = 9922.4077 ANGLE = 26316.1130 DIHED = 37966.9008 1-4 NB = 12546.7505 1-4 EEL = 162917.5922 VDWAALS = 88019.7390 EELEC = -1234323.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 57742.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702922.1862 EKtot = 194090.7214 EPtot = -897012.9076 BOND = 9865.0660 ANGLE = 26236.0007 DIHED = 38022.2854 1-4 NB = 12624.2113 1-4 EEL = 163097.1767 VDWAALS = 88627.9289 EELEC = -1235485.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 57743.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702920.8923 EKtot = 193960.7299 EPtot = -896881.6222 BOND = 9917.6638 ANGLE = 26084.8444 DIHED = 37942.5477 1-4 NB = 12602.7791 1-4 EEL = 163244.6727 VDWAALS = 87626.8986 EELEC = -1234301.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 57744.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702918.9176 EKtot = 193321.4647 EPtot = -896240.3823 BOND = 9892.9072 ANGLE = 26216.9490 DIHED = 37987.0736 1-4 NB = 12598.5483 1-4 EEL = 163100.6069 VDWAALS = 87709.3822 EELEC = -1233745.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 57745.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702919.7993 EKtot = 193537.6181 EPtot = -896457.4175 BOND = 9769.1376 ANGLE = 26292.4238 DIHED = 37969.1587 1-4 NB = 12605.0058 1-4 EEL = 163324.0645 VDWAALS = 88349.2511 EELEC = -1234766.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 57746.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702915.8554 EKtot = 193337.5679 EPtot = -896253.4233 BOND = 9859.9397 ANGLE = 26454.9869 DIHED = 37921.4938 1-4 NB = 12656.4853 1-4 EEL = 163150.5724 VDWAALS = 88081.0960 EELEC = -1234377.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 57747.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702923.7153 EKtot = 194017.4133 EPtot = -896941.1286 BOND = 9737.3631 ANGLE = 26404.7873 DIHED = 38003.0080 1-4 NB = 12536.1177 1-4 EEL = 163346.7553 VDWAALS = 88242.5639 EELEC = -1235211.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 57748.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702920.3154 EKtot = 193864.4798 EPtot = -896784.7951 BOND = 9855.9841 ANGLE = 26275.5311 DIHED = 37930.6224 1-4 NB = 12586.7646 1-4 EEL = 163181.6957 VDWAALS = 88311.6464 EELEC = -1234927.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 57749.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702922.5274 EKtot = 193552.8177 EPtot = -896475.3451 BOND = 9850.7061 ANGLE = 26096.7435 DIHED = 37988.7586 1-4 NB = 12755.3873 1-4 EEL = 163102.6366 VDWAALS = 87700.5479 EELEC = -1233970.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 57750.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702921.3327 EKtot = 193424.0766 EPtot = -896345.4092 BOND = 9886.6941 ANGLE = 26324.7146 DIHED = 38027.7828 1-4 NB = 12645.3544 1-4 EEL = 163391.0075 VDWAALS = 87178.1983 EELEC = -1233799.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 57751.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702918.3288 EKtot = 193959.9169 EPtot = -896878.2457 BOND = 9917.9750 ANGLE = 26344.9215 DIHED = 37961.5553 1-4 NB = 12648.2560 1-4 EEL = 163190.3446 VDWAALS = 88417.8228 EELEC = -1235359.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 57752.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702918.7364 EKtot = 193858.4586 EPtot = -896777.1949 BOND = 9989.8863 ANGLE = 26100.6001 DIHED = 38003.6720 1-4 NB = 12607.7112 1-4 EEL = 163218.1283 VDWAALS = 88084.9109 EELEC = -1234782.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 57753.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702921.1924 EKtot = 193670.6381 EPtot = -896591.8305 BOND = 9865.7837 ANGLE = 26193.6961 DIHED = 37986.9602 1-4 NB = 12646.8576 1-4 EEL = 163322.8532 VDWAALS = 87777.1793 EELEC = -1234385.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 57754.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702923.3744 EKtot = 194000.9039 EPtot = -896924.2783 BOND = 10020.9678 ANGLE = 26097.3527 DIHED = 37902.8639 1-4 NB = 12560.1297 1-4 EEL = 163261.2348 VDWAALS = 86927.7331 EELEC = -1233694.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 57755.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702917.0360 EKtot = 193331.3253 EPtot = -896248.3613 BOND = 9980.9546 ANGLE = 26454.1521 DIHED = 37901.7470 1-4 NB = 12595.5608 1-4 EEL = 163246.3951 VDWAALS = 87389.0824 EELEC = -1233816.2533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 57756.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702922.2503 EKtot = 193818.1590 EPtot = -896740.4093 BOND = 10047.2587 ANGLE = 26379.0288 DIHED = 38071.0608 1-4 NB = 12586.2744 1-4 EEL = 163063.9173 VDWAALS = 87918.4268 EELEC = -1234806.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 57757.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702923.8470 EKtot = 193892.5543 EPtot = -896816.4013 BOND = 9851.0764 ANGLE = 26291.8929 DIHED = 38017.0655 1-4 NB = 12645.7468 1-4 EEL = 163148.6769 VDWAALS = 88301.5017 EELEC = -1235072.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 57758.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702928.3129 EKtot = 193916.7879 EPtot = -896845.1007 BOND = 9764.8059 ANGLE = 26173.4561 DIHED = 37967.0967 1-4 NB = 12662.6965 1-4 EEL = 163220.6835 VDWAALS = 88815.0138 EELEC = -1235448.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 57759.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -702922.6439 EKtot = 194345.9022 EPtot = -897268.5461 BOND = 9896.9380 ANGLE = 26214.9815 DIHED = 38006.7187 1-4 NB = 12572.0072 1-4 EEL = 163192.1853 VDWAALS = 88665.2057 EELEC = -1235816.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 57760.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702920.3593 EKtot = 193867.9565 EPtot = -896788.3158 BOND = 9864.1241 ANGLE = 26276.7659 DIHED = 37895.5827 1-4 NB = 12638.5087 1-4 EEL = 163173.3251 VDWAALS = 88841.8899 EELEC = -1235478.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 57761.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702923.0742 EKtot = 193605.7164 EPtot = -896528.7906 BOND = 10018.8526 ANGLE = 26354.0271 DIHED = 38020.4628 1-4 NB = 12531.8780 1-4 EEL = 162993.1619 VDWAALS = 87912.4733 EELEC = -1234359.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 57762.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702924.2903 EKtot = 193682.8324 EPtot = -896607.1227 BOND = 10133.1716 ANGLE = 26173.9989 DIHED = 38015.7002 1-4 NB = 12604.1144 1-4 EEL = 163212.3886 VDWAALS = 87550.6690 EELEC = -1234297.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 57763.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702923.8485 EKtot = 193954.5838 EPtot = -896878.4323 BOND = 9863.1930 ANGLE = 26212.0515 DIHED = 38034.2221 1-4 NB = 12607.4081 1-4 EEL = 163225.2370 VDWAALS = 88488.4967 EELEC = -1235309.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 57764.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -702920.2637 EKtot = 193174.0770 EPtot = -896094.3407 BOND = 9889.2567 ANGLE = 26242.6008 DIHED = 37897.9120 1-4 NB = 12658.6467 1-4 EEL = 163358.3829 VDWAALS = 88000.8744 EELEC = -1234142.0142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 57765.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702921.2093 EKtot = 193661.9787 EPtot = -896583.1881 BOND = 9956.5705 ANGLE = 26106.1290 DIHED = 37884.6998 1-4 NB = 12699.6738 1-4 EEL = 163380.8067 VDWAALS = 87985.8991 EELEC = -1234596.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 57766.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702922.9474 EKtot = 193779.7630 EPtot = -896702.7103 BOND = 9952.7719 ANGLE = 26084.1668 DIHED = 37905.2808 1-4 NB = 12573.0688 1-4 EEL = 163228.8254 VDWAALS = 88000.6762 EELEC = -1234447.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 57767.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702923.9471 EKtot = 193407.7968 EPtot = -896331.7439 BOND = 9974.4005 ANGLE = 26274.1589 DIHED = 37999.2602 1-4 NB = 12622.5191 1-4 EEL = 163090.0616 VDWAALS = 87103.6263 EELEC = -1233395.7706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 57768.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702922.1168 EKtot = 193739.5662 EPtot = -896661.6830 BOND = 9905.7625 ANGLE = 26154.9534 DIHED = 37976.2839 1-4 NB = 12685.8592 1-4 EEL = 163152.5803 VDWAALS = 87486.7627 EELEC = -1234023.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 57769.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702916.8886 EKtot = 193845.0775 EPtot = -896761.9661 BOND = 10046.7516 ANGLE = 26267.1775 DIHED = 37960.4593 1-4 NB = 12608.0427 1-4 EEL = 163224.0782 VDWAALS = 87254.3341 EELEC = -1234122.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 57770.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702921.3771 EKtot = 193593.4848 EPtot = -896514.8619 BOND = 9842.0084 ANGLE = 26222.6861 DIHED = 37999.5476 1-4 NB = 12635.7825 1-4 EEL = 163278.8666 VDWAALS = 88158.2970 EELEC = -1234652.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 57771.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702927.4082 EKtot = 194029.6650 EPtot = -896957.0733 BOND = 9945.0513 ANGLE = 26328.3125 DIHED = 37982.2933 1-4 NB = 12603.1964 1-4 EEL = 163253.1613 VDWAALS = 87679.4222 EELEC = -1234748.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 57772.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702925.4670 EKtot = 194187.2194 EPtot = -897112.6864 BOND = 9874.3518 ANGLE = 26255.6564 DIHED = 37835.4321 1-4 NB = 12621.3251 1-4 EEL = 163056.3947 VDWAALS = 88050.3978 EELEC = -1234806.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 57773.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702922.0075 EKtot = 193867.8798 EPtot = -896789.8873 BOND = 9922.1187 ANGLE = 26153.5799 DIHED = 37936.4341 1-4 NB = 12608.1234 1-4 EEL = 163206.0071 VDWAALS = 88840.0308 EELEC = -1235456.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 57774.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702923.9169 EKtot = 193701.9412 EPtot = -896625.8580 BOND = 9868.7309 ANGLE = 26257.9416 DIHED = 37932.2522 1-4 NB = 12612.6169 1-4 EEL = 163118.8153 VDWAALS = 87882.9543 EELEC = -1234299.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 57775.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702919.3919 EKtot = 193791.6389 EPtot = -896711.0309 BOND = 9920.9460 ANGLE = 26257.9538 DIHED = 37887.3227 1-4 NB = 12676.4266 1-4 EEL = 163409.7993 VDWAALS = 88364.5063 EELEC = -1235227.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 57776.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702918.5358 EKtot = 193862.9036 EPtot = -896781.4394 BOND = 9988.0028 ANGLE = 26211.0214 DIHED = 37880.6952 1-4 NB = 12604.9900 1-4 EEL = 163216.3467 VDWAALS = 88774.5335 EELEC = -1235457.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 57777.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702921.6644 EKtot = 193811.3731 EPtot = -896733.0375 BOND = 9850.6877 ANGLE = 26244.7596 DIHED = 37916.6492 1-4 NB = 12659.6070 1-4 EEL = 163173.6156 VDWAALS = 88242.5695 EELEC = -1234820.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 57778.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702921.5138 EKtot = 193838.5147 EPtot = -896760.0284 BOND = 9912.8190 ANGLE = 26318.6571 DIHED = 37882.3047 1-4 NB = 12613.4781 1-4 EEL = 163114.4256 VDWAALS = 87769.0300 EELEC = -1234370.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 57779.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702926.0329 EKtot = 193530.3686 EPtot = -896456.4015 BOND = 9974.6998 ANGLE = 26302.0200 DIHED = 37943.9641 1-4 NB = 12562.1549 1-4 EEL = 163196.8943 VDWAALS = 88019.7306 EELEC = -1234455.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 57780.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702922.7832 EKtot = 193738.9743 EPtot = -896661.7576 BOND = 9951.7745 ANGLE = 26319.3480 DIHED = 37957.1522 1-4 NB = 12697.7878 1-4 EEL = 163105.7983 VDWAALS = 87890.0146 EELEC = -1234583.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 57781.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702924.3776 EKtot = 193693.7790 EPtot = -896618.1566 BOND = 10086.3943 ANGLE = 26305.4906 DIHED = 37978.9085 1-4 NB = 12603.1470 1-4 EEL = 162874.0638 VDWAALS = 87897.7697 EELEC = -1234363.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 57782.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -702924.6733 EKtot = 193071.1735 EPtot = -895995.8468 BOND = 9981.8794 ANGLE = 26232.1145 DIHED = 37835.3059 1-4 NB = 12553.4663 1-4 EEL = 163143.7692 VDWAALS = 88051.8959 EELEC = -1233794.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 57783.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702923.1132 EKtot = 194034.8658 EPtot = -896957.9790 BOND = 10087.5248 ANGLE = 26221.4824 DIHED = 37880.4346 1-4 NB = 12577.4051 1-4 EEL = 163288.0041 VDWAALS = 87761.2482 EELEC = -1234774.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 57784.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702923.6808 EKtot = 193697.4903 EPtot = -896621.1711 BOND = 9879.3367 ANGLE = 26252.8577 DIHED = 37896.8794 1-4 NB = 12665.5435 1-4 EEL = 163232.3185 VDWAALS = 88120.3157 EELEC = -1234668.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 57785.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702924.3968 EKtot = 194007.0506 EPtot = -896931.4474 BOND = 9961.1777 ANGLE = 26235.9134 DIHED = 37981.6148 1-4 NB = 12664.4390 1-4 EEL = 163127.5517 VDWAALS = 88696.7703 EELEC = -1235598.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 57786.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702922.6914 EKtot = 193775.1294 EPtot = -896697.8208 BOND = 10061.9308 ANGLE = 26174.2244 DIHED = 37840.3369 1-4 NB = 12695.2234 1-4 EEL = 163205.2530 VDWAALS = 87997.6198 EELEC = -1234672.4091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 57787.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702920.6072 EKtot = 193871.8708 EPtot = -896792.4780 BOND = 9976.0926 ANGLE = 26283.3163 DIHED = 37850.8191 1-4 NB = 12573.7360 1-4 EEL = 163157.9952 VDWAALS = 88217.2610 EELEC = -1234851.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 57788.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702917.6450 EKtot = 193366.9029 EPtot = -896284.5479 BOND = 9964.3931 ANGLE = 26326.4821 DIHED = 37983.7035 1-4 NB = 12644.4923 1-4 EEL = 163110.3921 VDWAALS = 87472.5666 EELEC = -1233786.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 57789.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702919.6737 EKtot = 193916.5236 EPtot = -896836.1972 BOND = 10029.9431 ANGLE = 26422.1791 DIHED = 37886.0218 1-4 NB = 12550.6362 1-4 EEL = 163089.2871 VDWAALS = 87454.0800 EELEC = -1234268.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 57790.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702920.4003 EKtot = 193462.3520 EPtot = -896382.7523 BOND = 9871.4299 ANGLE = 26214.5164 DIHED = 37979.4040 1-4 NB = 12627.2695 1-4 EEL = 163181.0037 VDWAALS = 88433.1429 EELEC = -1234689.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 57791.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702923.3863 EKtot = 193876.8313 EPtot = -896800.2175 BOND = 9953.7821 ANGLE = 26283.6121 DIHED = 38078.5965 1-4 NB = 12597.8602 1-4 EEL = 163008.3653 VDWAALS = 88464.6092 EELEC = -1235187.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 57792.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702920.1430 EKtot = 193483.1244 EPtot = -896403.2673 BOND = 10045.3532 ANGLE = 26230.5404 DIHED = 38074.0225 1-4 NB = 12623.0767 1-4 EEL = 163019.6578 VDWAALS = 87422.6403 EELEC = -1233818.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 57793.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702924.9942 EKtot = 194113.5156 EPtot = -897038.5098 BOND = 9977.0512 ANGLE = 26208.8346 DIHED = 37903.9285 1-4 NB = 12666.0131 1-4 EEL = 163146.8791 VDWAALS = 87825.6221 EELEC = -1234766.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 57794.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702918.8984 EKtot = 193927.9334 EPtot = -896846.8318 BOND = 9951.3881 ANGLE = 26146.3371 DIHED = 37879.0273 1-4 NB = 12647.3396 1-4 EEL = 163170.7402 VDWAALS = 88365.7243 EELEC = -1235007.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 57795.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702919.0627 EKtot = 194008.5948 EPtot = -896927.6575 BOND = 9848.2765 ANGLE = 26171.1404 DIHED = 37836.3409 1-4 NB = 12631.6489 1-4 EEL = 163193.5992 VDWAALS = 88541.1867 EELEC = -1235149.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 57796.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702918.8903 EKtot = 193369.6425 EPtot = -896288.5328 BOND = 9902.7006 ANGLE = 26026.0530 DIHED = 38055.5668 1-4 NB = 12684.0376 1-4 EEL = 163089.2876 VDWAALS = 87905.0198 EELEC = -1233951.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 57797.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702922.9619 EKtot = 193827.6092 EPtot = -896750.5711 BOND = 9833.2486 ANGLE = 26068.9722 DIHED = 37959.9526 1-4 NB = 12635.6049 1-4 EEL = 163098.7148 VDWAALS = 87441.8663 EELEC = -1233788.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 57798.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702921.4162 EKtot = 193329.2396 EPtot = -896250.6558 BOND = 9867.1577 ANGLE = 26146.7202 DIHED = 37983.0720 1-4 NB = 12602.5410 1-4 EEL = 162984.9877 VDWAALS = 88173.0559 EELEC = -1234008.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 57799.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702925.8724 EKtot = 194195.2981 EPtot = -897121.1705 BOND = 9755.0439 ANGLE = 26099.7555 DIHED = 38115.1003 1-4 NB = 12697.6313 1-4 EEL = 163281.8761 VDWAALS = 87377.5725 EELEC = -1234448.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 57800.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702923.8381 EKtot = 193447.5813 EPtot = -896371.4194 BOND = 9746.5898 ANGLE = 26089.3108 DIHED = 37838.2417 1-4 NB = 12639.1526 1-4 EEL = 163280.6872 VDWAALS = 88069.7584 EELEC = -1234035.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 57801.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702921.1473 EKtot = 194099.6216 EPtot = -897020.7689 BOND = 9806.2770 ANGLE = 26104.1105 DIHED = 37902.0616 1-4 NB = 12571.5127 1-4 EEL = 163198.5711 VDWAALS = 88230.5661 EELEC = -1234833.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 57802.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702921.6388 EKtot = 193731.6579 EPtot = -896653.2967 BOND = 9863.0611 ANGLE = 26222.1539 DIHED = 37945.4519 1-4 NB = 12570.8396 1-4 EEL = 163067.8863 VDWAALS = 87342.8727 EELEC = -1233665.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 57803.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702919.2515 EKtot = 193616.9941 EPtot = -896536.2457 BOND = 9939.9456 ANGLE = 26195.8198 DIHED = 37895.2055 1-4 NB = 12613.6530 1-4 EEL = 163182.4653 VDWAALS = 88393.0075 EELEC = -1234756.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 57804.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702918.7802 EKtot = 193628.0115 EPtot = -896546.7917 BOND = 9845.5551 ANGLE = 26310.6598 DIHED = 37892.7188 1-4 NB = 12724.7690 1-4 EEL = 163441.6676 VDWAALS = 88083.1226 EELEC = -1234845.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 57805.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702922.2250 EKtot = 194071.5924 EPtot = -896993.8173 BOND = 9930.0493 ANGLE = 26173.3161 DIHED = 37858.0004 1-4 NB = 12671.1072 1-4 EEL = 163233.8453 VDWAALS = 88597.8537 EELEC = -1235457.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 57806.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702923.8508 EKtot = 193914.5284 EPtot = -896838.3792 BOND = 9971.2657 ANGLE = 26255.6698 DIHED = 37894.7101 1-4 NB = 12647.9246 1-4 EEL = 163108.8431 VDWAALS = 87100.0668 EELEC = -1233816.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 57807.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -702922.2053 EKtot = 193143.8052 EPtot = -896066.0105 BOND = 9953.2787 ANGLE = 26316.6986 DIHED = 38007.0922 1-4 NB = 12636.8800 1-4 EEL = 163221.1994 VDWAALS = 87764.6636 EELEC = -1233965.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 57808.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702925.0243 EKtot = 193817.3324 EPtot = -896742.3567 BOND = 9910.0833 ANGLE = 26268.3362 DIHED = 38010.3445 1-4 NB = 12637.8029 1-4 EEL = 163174.0433 VDWAALS = 87496.0327 EELEC = -1234238.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 57809.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702921.7386 EKtot = 193523.7487 EPtot = -896445.4873 BOND = 10037.9406 ANGLE = 26355.9976 DIHED = 37901.5359 1-4 NB = 12694.3554 1-4 EEL = 163036.5570 VDWAALS = 87310.3924 EELEC = -1233782.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 57810.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702920.5730 EKtot = 193440.6123 EPtot = -896361.1853 BOND = 10006.9939 ANGLE = 26534.1340 DIHED = 37845.7865 1-4 NB = 12620.9088 1-4 EEL = 163074.1401 VDWAALS = 87274.6259 EELEC = -1233717.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 57811.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702922.0620 EKtot = 194119.2608 EPtot = -897041.3229 BOND = 9962.3402 ANGLE = 26305.1488 DIHED = 37923.4634 1-4 NB = 12604.4663 1-4 EEL = 163285.2952 VDWAALS = 87365.2654 EELEC = -1234487.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 57812.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702923.8758 EKtot = 193523.8124 EPtot = -896447.6881 BOND = 9904.0660 ANGLE = 26350.8854 DIHED = 37887.3559 1-4 NB = 12681.5766 1-4 EEL = 163180.6530 VDWAALS = 87328.1260 EELEC = -1233780.3510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 57813.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702924.7894 EKtot = 193671.4054 EPtot = -896596.1948 BOND = 10070.3703 ANGLE = 26164.0097 DIHED = 37936.8136 1-4 NB = 12558.0113 1-4 EEL = 163066.8855 VDWAALS = 87661.8399 EELEC = -1234054.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 57814.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702926.1560 EKtot = 193754.3954 EPtot = -896680.5513 BOND = 9873.1333 ANGLE = 26256.9858 DIHED = 38009.7072 1-4 NB = 12638.9403 1-4 EEL = 163236.7807 VDWAALS = 88030.3353 EELEC = -1234726.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 57815.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702923.1383 EKtot = 193828.2846 EPtot = -896751.4229 BOND = 9880.7929 ANGLE = 26445.0582 DIHED = 37858.9318 1-4 NB = 12633.8135 1-4 EEL = 163491.4620 VDWAALS = 87477.3431 EELEC = -1234538.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 57816.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702924.9132 EKtot = 193920.8889 EPtot = -896845.8022 BOND = 10000.0572 ANGLE = 26308.5303 DIHED = 37948.1217 1-4 NB = 12660.3361 1-4 EEL = 163216.3643 VDWAALS = 88270.9716 EELEC = -1235250.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 57817.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702921.6293 EKtot = 193607.6443 EPtot = -896529.2736 BOND = 10004.9777 ANGLE = 26428.0743 DIHED = 37917.2141 1-4 NB = 12567.3215 1-4 EEL = 162945.0885 VDWAALS = 87990.9396 EELEC = -1234382.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 57818.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702923.3858 EKtot = 193480.0901 EPtot = -896403.4760 BOND = 9822.7659 ANGLE = 26480.4010 DIHED = 37992.5874 1-4 NB = 12549.1997 1-4 EEL = 163093.8691 VDWAALS = 87191.4823 EELEC = -1233533.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 57819.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702921.9942 EKtot = 193629.8560 EPtot = -896551.8503 BOND = 9923.4939 ANGLE = 26164.0839 DIHED = 38021.6173 1-4 NB = 12578.5487 1-4 EEL = 163107.4361 VDWAALS = 87820.6821 EELEC = -1234167.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 57820.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702928.1764 EKtot = 194013.7019 EPtot = -896941.8783 BOND = 9912.1498 ANGLE = 26060.4479 DIHED = 37958.2753 1-4 NB = 12637.2243 1-4 EEL = 163161.6740 VDWAALS = 88155.1432 EELEC = -1234826.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 57821.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702925.8753 EKtot = 193728.7851 EPtot = -896654.6604 BOND = 9964.8258 ANGLE = 26180.5307 DIHED = 37937.6364 1-4 NB = 12714.2172 1-4 EEL = 163153.4126 VDWAALS = 88265.7661 EELEC = -1234871.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 57822.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702919.8733 EKtot = 193833.3216 EPtot = -896753.1949 BOND = 10081.2106 ANGLE = 26223.7051 DIHED = 37834.0145 1-4 NB = 12516.3631 1-4 EEL = 163120.7467 VDWAALS = 88751.0865 EELEC = -1235280.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 57823.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702920.3444 EKtot = 193571.9271 EPtot = -896492.2714 BOND = 9925.6985 ANGLE = 26211.2770 DIHED = 37869.4344 1-4 NB = 12636.4676 1-4 EEL = 163153.0320 VDWAALS = 87416.9252 EELEC = -1233705.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 57824.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702918.9338 EKtot = 193295.8902 EPtot = -896214.8240 BOND = 10040.1598 ANGLE = 26353.4252 DIHED = 37919.3147 1-4 NB = 12645.5045 1-4 EEL = 163062.0821 VDWAALS = 88007.9163 EELEC = -1234243.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 57825.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702922.7430 EKtot = 193798.2772 EPtot = -896721.0202 BOND = 9902.6148 ANGLE = 26072.3708 DIHED = 37918.9849 1-4 NB = 12624.6667 1-4 EEL = 163267.5049 VDWAALS = 87932.1491 EELEC = -1234439.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 57826.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702924.8004 EKtot = 193669.1062 EPtot = -896593.9066 BOND = 9831.8588 ANGLE = 26198.2759 DIHED = 37878.2180 1-4 NB = 12625.5375 1-4 EEL = 163224.7794 VDWAALS = 89015.1128 EELEC = -1235367.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 57827.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702919.4527 EKtot = 193718.4185 EPtot = -896637.8712 BOND = 9986.5075 ANGLE = 26059.4092 DIHED = 37941.0389 1-4 NB = 12637.8452 1-4 EEL = 163439.1437 VDWAALS = 87410.1229 EELEC = -1234111.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 57828.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702921.1169 EKtot = 193973.1595 EPtot = -896894.2764 BOND = 9922.8057 ANGLE = 26192.8183 DIHED = 37942.7364 1-4 NB = 12589.4394 1-4 EEL = 163163.7696 VDWAALS = 88173.5964 EELEC = -1234879.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 57829.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702921.6241 EKtot = 193732.0370 EPtot = -896653.6611 BOND = 9983.2815 ANGLE = 26148.0661 DIHED = 37997.0190 1-4 NB = 12641.9586 1-4 EEL = 163318.4020 VDWAALS = 86966.1415 EELEC = -1233708.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 57830.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702921.1229 EKtot = 193447.9812 EPtot = -896369.1041 BOND = 9841.3845 ANGLE = 26252.8738 DIHED = 37986.9160 1-4 NB = 12607.1087 1-4 EEL = 163273.8066 VDWAALS = 88164.3429 EELEC = -1234495.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 57831.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702920.6824 EKtot = 193855.6803 EPtot = -896776.3627 BOND = 9886.3862 ANGLE = 26100.5702 DIHED = 37963.0846 1-4 NB = 12669.2186 1-4 EEL = 163235.0402 VDWAALS = 88961.1754 EELEC = -1235591.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 57832.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702918.6589 EKtot = 193465.0442 EPtot = -896383.7031 BOND = 9906.4641 ANGLE = 26206.0590 DIHED = 37967.6146 1-4 NB = 12610.5376 1-4 EEL = 163231.6219 VDWAALS = 87064.8105 EELEC = -1233370.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 57833.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702920.2513 EKtot = 193606.3072 EPtot = -896526.5585 BOND = 9840.7282 ANGLE = 26263.2505 DIHED = 38041.9100 1-4 NB = 12651.0659 1-4 EEL = 163212.6427 VDWAALS = 87117.1307 EELEC = -1233653.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 57834.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702915.5261 EKtot = 193615.9263 EPtot = -896531.4524 BOND = 9962.9330 ANGLE = 26041.6578 DIHED = 37955.0267 1-4 NB = 12592.4942 1-4 EEL = 163164.0312 VDWAALS = 87457.1140 EELEC = -1233704.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 57835.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702922.4645 EKtot = 193720.3881 EPtot = -896642.8526 BOND = 9827.1432 ANGLE = 26293.3278 DIHED = 37818.0288 1-4 NB = 12620.2751 1-4 EEL = 163147.1769 VDWAALS = 88140.1917 EELEC = -1234488.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 57836.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702921.3079 EKtot = 193718.8501 EPtot = -896640.1580 BOND = 9861.8694 ANGLE = 26214.3421 DIHED = 38036.3119 1-4 NB = 12606.2614 1-4 EEL = 163171.2926 VDWAALS = 88225.3568 EELEC = -1234755.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 57837.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702919.6985 EKtot = 194176.8764 EPtot = -897096.5749 BOND = 9841.4781 ANGLE = 26175.0911 DIHED = 37931.9192 1-4 NB = 12542.6696 1-4 EEL = 162961.8518 VDWAALS = 87935.4938 EELEC = -1234485.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 57838.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702921.0743 EKtot = 193499.5387 EPtot = -896420.6130 BOND = 9817.7479 ANGLE = 26038.5160 DIHED = 37913.3522 1-4 NB = 12628.6733 1-4 EEL = 163310.3808 VDWAALS = 88758.8537 EELEC = -1234888.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 57839.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702921.9832 EKtot = 193182.9543 EPtot = -896104.9375 BOND = 9766.8734 ANGLE = 26314.6097 DIHED = 38019.8309 1-4 NB = 12689.6044 1-4 EEL = 163145.0976 VDWAALS = 88089.5906 EELEC = -1234130.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 57840.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702924.2900 EKtot = 194020.3601 EPtot = -896944.6501 BOND = 9809.3701 ANGLE = 25994.6954 DIHED = 38042.9856 1-4 NB = 12762.1663 1-4 EEL = 163468.3601 VDWAALS = 88391.2650 EELEC = -1235413.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 57841.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702924.6482 EKtot = 194053.8166 EPtot = -896978.4647 BOND = 9830.6545 ANGLE = 26103.0052 DIHED = 37883.4114 1-4 NB = 12623.8328 1-4 EEL = 163225.2278 VDWAALS = 88726.2458 EELEC = -1235370.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 57842.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702918.1200 EKtot = 193603.4262 EPtot = -896521.5462 BOND = 9944.8694 ANGLE = 26275.2094 DIHED = 38001.6862 1-4 NB = 12548.8666 1-4 EEL = 163174.0885 VDWAALS = 87837.6984 EELEC = -1234303.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 57843.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702921.9330 EKtot = 193638.7917 EPtot = -896560.7246 BOND = 9923.1674 ANGLE = 26122.1563 DIHED = 37978.2029 1-4 NB = 12641.8354 1-4 EEL = 163334.7281 VDWAALS = 88085.7469 EELEC = -1234646.5617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 57844.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702924.6607 EKtot = 193776.4208 EPtot = -896701.0814 BOND = 9986.2447 ANGLE = 26038.2190 DIHED = 37993.4649 1-4 NB = 12627.2251 1-4 EEL = 163202.5277 VDWAALS = 87819.5603 EELEC = -1234368.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 57845.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702923.4878 EKtot = 193448.4356 EPtot = -896371.9234 BOND = 9950.6941 ANGLE = 26141.7594 DIHED = 37947.5385 1-4 NB = 12598.4837 1-4 EEL = 163066.2762 VDWAALS = 88126.7737 EELEC = -1234203.4490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 57846.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702918.6346 EKtot = 193376.6912 EPtot = -896295.3258 BOND = 9898.4673 ANGLE = 26493.3159 DIHED = 38022.0544 1-4 NB = 12544.0083 1-4 EEL = 162959.6945 VDWAALS = 87724.2489 EELEC = -1233937.1152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 57847.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702921.9714 EKtot = 193974.2389 EPtot = -896896.2103 BOND = 9837.3530 ANGLE = 26222.5256 DIHED = 38012.9347 1-4 NB = 12654.9520 1-4 EEL = 163222.3871 VDWAALS = 88321.8750 EELEC = -1235168.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 57848.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -702923.9241 EKtot = 193109.0760 EPtot = -896033.0000 BOND = 9740.2503 ANGLE = 26389.0522 DIHED = 38050.5396 1-4 NB = 12574.8156 1-4 EEL = 163059.8103 VDWAALS = 87935.1118 EELEC = -1233782.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 57849.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702923.8525 EKtot = 194073.4344 EPtot = -896997.2869 BOND = 9955.9212 ANGLE = 26074.1996 DIHED = 38113.5054 1-4 NB = 12525.0634 1-4 EEL = 163209.7474 VDWAALS = 88170.7488 EELEC = -1235046.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 57850.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702921.0696 EKtot = 193241.8248 EPtot = -896162.8944 BOND = 10023.3759 ANGLE = 26184.8904 DIHED = 37920.5476 1-4 NB = 12695.1169 1-4 EEL = 163097.8171 VDWAALS = 87410.1680 EELEC = -1233494.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 57851.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702924.9514 EKtot = 193350.7325 EPtot = -896275.6839 BOND = 9857.5406 ANGLE = 26120.8536 DIHED = 37869.7077 1-4 NB = 12614.1908 1-4 EEL = 163276.1080 VDWAALS = 88240.8954 EELEC = -1234254.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 57852.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702920.7184 EKtot = 193463.7683 EPtot = -896384.4866 BOND = 9910.2491 ANGLE = 26036.8353 DIHED = 38004.1970 1-4 NB = 12559.4850 1-4 EEL = 163263.0306 VDWAALS = 88004.8749 EELEC = -1234163.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 57853.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702921.5456 EKtot = 193573.3420 EPtot = -896494.8876 BOND = 9861.6708 ANGLE = 26054.8488 DIHED = 37904.3228 1-4 NB = 12585.8866 1-4 EEL = 163142.9188 VDWAALS = 87530.9988 EELEC = -1233575.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 57854.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702920.6026 EKtot = 193375.1215 EPtot = -896295.7241 BOND = 9969.3318 ANGLE = 26119.7847 DIHED = 38016.4926 1-4 NB = 12579.9450 1-4 EEL = 163133.1889 VDWAALS = 88800.1928 EELEC = -1234914.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 57855.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702917.7941 EKtot = 193369.4405 EPtot = -896287.2346 BOND = 9844.2222 ANGLE = 26359.2727 DIHED = 37977.6464 1-4 NB = 12641.3613 1-4 EEL = 163153.6862 VDWAALS = 87890.0102 EELEC = -1234153.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 57856.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702920.1164 EKtot = 193432.3063 EPtot = -896352.4228 BOND = 9744.8925 ANGLE = 26142.2248 DIHED = 38024.0721 1-4 NB = 12642.5373 1-4 EEL = 163089.7225 VDWAALS = 88005.0442 EELEC = -1234000.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 57857.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702923.3778 EKtot = 193854.1780 EPtot = -896777.5557 BOND = 9765.5037 ANGLE = 26330.5214 DIHED = 38053.6638 1-4 NB = 12549.6550 1-4 EEL = 163110.6814 VDWAALS = 88394.2295 EELEC = -1234981.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 57858.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702922.8116 EKtot = 193854.9997 EPtot = -896777.8113 BOND = 9781.6543 ANGLE = 26075.1440 DIHED = 37941.0167 1-4 NB = 12674.3015 1-4 EEL = 163222.4723 VDWAALS = 89190.5849 EELEC = -1235662.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 57859.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702922.8012 EKtot = 194079.2349 EPtot = -897002.0361 BOND = 9981.3392 ANGLE = 26360.0522 DIHED = 37948.3142 1-4 NB = 12652.8987 1-4 EEL = 163097.1748 VDWAALS = 87158.2583 EELEC = -1234200.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 57860.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702924.0870 EKtot = 193971.0149 EPtot = -896895.1019 BOND = 9863.7678 ANGLE = 26110.6608 DIHED = 38049.3419 1-4 NB = 12623.6617 1-4 EEL = 163124.0699 VDWAALS = 88376.7224 EELEC = -1235043.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 57861.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702923.4320 EKtot = 194130.0019 EPtot = -897053.4339 BOND = 9891.8132 ANGLE = 26031.9174 DIHED = 37947.5538 1-4 NB = 12673.3120 1-4 EEL = 163187.7997 VDWAALS = 88205.4061 EELEC = -1234991.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 57862.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702919.0613 EKtot = 194123.4791 EPtot = -897042.5404 BOND = 9824.5230 ANGLE = 26256.4075 DIHED = 38019.8068 1-4 NB = 12585.7342 1-4 EEL = 163396.4246 VDWAALS = 87575.2581 EELEC = -1234700.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 57863.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702920.4639 EKtot = 193897.9223 EPtot = -896818.3862 BOND = 9773.3163 ANGLE = 26124.4888 DIHED = 37959.9767 1-4 NB = 12640.3091 1-4 EEL = 163189.1180 VDWAALS = 88057.5941 EELEC = -1234563.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 57864.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702920.9943 EKtot = 193579.6022 EPtot = -896500.5964 BOND = 10056.6241 ANGLE = 26141.5266 DIHED = 37953.2099 1-4 NB = 12643.4820 1-4 EEL = 163235.7832 VDWAALS = 87584.1058 EELEC = -1234115.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 57865.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702918.8530 EKtot = 193777.5920 EPtot = -896696.4450 BOND = 9800.3891 ANGLE = 26194.2595 DIHED = 37882.6139 1-4 NB = 12651.3000 1-4 EEL = 163345.9739 VDWAALS = 88180.1448 EELEC = -1234751.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 57866.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702919.1822 EKtot = 193512.4973 EPtot = -896431.6794 BOND = 9734.6994 ANGLE = 26423.0066 DIHED = 38010.4955 1-4 NB = 12599.8331 1-4 EEL = 163124.2950 VDWAALS = 88679.4554 EELEC = -1235003.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 57867.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702920.4668 EKtot = 193967.1245 EPtot = -896887.5913 BOND = 9917.6730 ANGLE = 26205.4443 DIHED = 37978.2184 1-4 NB = 12624.6591 1-4 EEL = 163076.3305 VDWAALS = 88328.5972 EELEC = -1235018.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 57868.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702919.6327 EKtot = 193705.0463 EPtot = -896624.6789 BOND = 9964.6614 ANGLE = 26172.4017 DIHED = 37873.3778 1-4 NB = 12681.0474 1-4 EEL = 163290.6396 VDWAALS = 88264.2944 EELEC = -1234871.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 57869.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702922.4911 EKtot = 193737.9799 EPtot = -896660.4711 BOND = 9942.6980 ANGLE = 26134.5373 DIHED = 37972.0248 1-4 NB = 12561.9263 1-4 EEL = 163215.8936 VDWAALS = 87111.0593 EELEC = -1233598.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 57870.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702922.1028 EKtot = 194057.4405 EPtot = -896979.5433 BOND = 9879.4171 ANGLE = 26326.8798 DIHED = 37974.4190 1-4 NB = 12685.2782 1-4 EEL = 163217.4796 VDWAALS = 88336.3068 EELEC = -1235399.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 57871.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702923.9913 EKtot = 193516.6886 EPtot = -896440.6800 BOND = 9838.1420 ANGLE = 25969.1331 DIHED = 37986.8370 1-4 NB = 12675.4085 1-4 EEL = 163447.7208 VDWAALS = 87912.1974 EELEC = -1234270.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 57872.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702918.3912 EKtot = 193646.9624 EPtot = -896565.3536 BOND = 9938.4103 ANGLE = 26434.3425 DIHED = 37967.3601 1-4 NB = 12583.3137 1-4 EEL = 163101.5758 VDWAALS = 88024.0505 EELEC = -1234614.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 57873.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702922.8039 EKtot = 193427.2041 EPtot = -896350.0080 BOND = 10066.0835 ANGLE = 26213.1837 DIHED = 37883.4602 1-4 NB = 12565.0717 1-4 EEL = 163146.5434 VDWAALS = 87188.4705 EELEC = -1233412.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 57874.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702923.5436 EKtot = 193791.1707 EPtot = -896714.7143 BOND = 9881.1207 ANGLE = 26274.9184 DIHED = 37921.7731 1-4 NB = 12530.0231 1-4 EEL = 163313.2751 VDWAALS = 88452.2227 EELEC = -1235088.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 57875.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702925.2563 EKtot = 193882.4490 EPtot = -896807.7053 BOND = 9901.2472 ANGLE = 26226.0450 DIHED = 38004.9185 1-4 NB = 12684.4336 1-4 EEL = 163263.8655 VDWAALS = 87416.4902 EELEC = -1234304.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 57876.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702918.9682 EKtot = 193211.6866 EPtot = -896130.6547 BOND = 10023.9940 ANGLE = 26342.1947 DIHED = 37948.0927 1-4 NB = 12667.7361 1-4 EEL = 163182.2029 VDWAALS = 88465.3205 EELEC = -1234760.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 57877.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702918.5046 EKtot = 193854.1484 EPtot = -896772.6530 BOND = 9844.7105 ANGLE = 26238.5102 DIHED = 37924.7666 1-4 NB = 12685.2211 1-4 EEL = 163165.2081 VDWAALS = 88127.3479 EELEC = -1234758.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 57878.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702921.3192 EKtot = 194158.8298 EPtot = -897080.1490 BOND = 9971.6461 ANGLE = 26110.0999 DIHED = 37958.2718 1-4 NB = 12562.9979 1-4 EEL = 163134.3956 VDWAALS = 88192.3213 EELEC = -1235009.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 57879.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702928.1542 EKtot = 193815.7786 EPtot = -896743.9329 BOND = 9969.9486 ANGLE = 26073.6501 DIHED = 37867.1510 1-4 NB = 12540.1830 1-4 EEL = 163254.2912 VDWAALS = 87957.1773 EELEC = -1234406.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 57880.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702921.1976 EKtot = 193317.7028 EPtot = -896238.9004 BOND = 9959.3328 ANGLE = 26363.6035 DIHED = 37873.0337 1-4 NB = 12619.5743 1-4 EEL = 163214.5275 VDWAALS = 87156.6795 EELEC = -1233425.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 57881.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702922.9516 EKtot = 193941.0836 EPtot = -896864.0352 BOND = 9938.2270 ANGLE = 26403.0697 DIHED = 37971.4093 1-4 NB = 12680.8046 1-4 EEL = 163245.1801 VDWAALS = 88717.4381 EELEC = -1235820.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 57882.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702922.8331 EKtot = 193213.6361 EPtot = -896136.4692 BOND = 9998.4289 ANGLE = 26344.4106 DIHED = 38014.0778 1-4 NB = 12630.5165 1-4 EEL = 163349.8203 VDWAALS = 88116.1781 EELEC = -1234589.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 57883.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702921.3899 EKtot = 193561.7655 EPtot = -896483.1555 BOND = 9892.3703 ANGLE = 26431.3085 DIHED = 38068.1871 1-4 NB = 12554.3836 1-4 EEL = 163178.9118 VDWAALS = 86922.5454 EELEC = -1233530.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 57884.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -702926.0791 EKtot = 194396.9939 EPtot = -897323.0729 BOND = 9894.3332 ANGLE = 26085.1255 DIHED = 37949.8598 1-4 NB = 12639.2208 1-4 EEL = 163120.5440 VDWAALS = 88489.2387 EELEC = -1235501.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 57885.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702924.6757 EKtot = 194222.5856 EPtot = -897147.2613 BOND = 9858.4162 ANGLE = 26282.0983 DIHED = 37927.9275 1-4 NB = 12636.2146 1-4 EEL = 163351.8044 VDWAALS = 88093.0702 EELEC = -1235296.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 57886.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702926.3042 EKtot = 194062.2957 EPtot = -896988.5999 BOND = 9782.0809 ANGLE = 26310.4386 DIHED = 38009.8583 1-4 NB = 12673.1026 1-4 EEL = 163392.4706 VDWAALS = 87717.4013 EELEC = -1234873.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 57887.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702924.9105 EKtot = 193779.9730 EPtot = -896704.8835 BOND = 9946.7595 ANGLE = 26292.8262 DIHED = 37993.3233 1-4 NB = 12585.4633 1-4 EEL = 163116.0308 VDWAALS = 87923.2795 EELEC = -1234562.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 57888.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702926.0710 EKtot = 194052.7202 EPtot = -896978.7912 BOND = 9938.8927 ANGLE = 26353.9326 DIHED = 38090.1415 1-4 NB = 12580.4249 1-4 EEL = 163128.4622 VDWAALS = 87693.6401 EELEC = -1234764.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 57889.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702926.1138 EKtot = 194245.9947 EPtot = -897172.1085 BOND = 9946.1615 ANGLE = 26229.4079 DIHED = 37992.2191 1-4 NB = 12648.4190 1-4 EEL = 163199.7611 VDWAALS = 87985.2648 EELEC = -1235173.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 57890.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702919.9011 EKtot = 193773.2500 EPtot = -896693.1511 BOND = 9914.0049 ANGLE = 26306.2359 DIHED = 38013.4437 1-4 NB = 12626.8463 1-4 EEL = 163166.9584 VDWAALS = 87868.3166 EELEC = -1234588.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 57891.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702924.4959 EKtot = 193829.1061 EPtot = -896753.6020 BOND = 9915.0087 ANGLE = 26492.2619 DIHED = 37932.2145 1-4 NB = 12612.3108 1-4 EEL = 163266.0471 VDWAALS = 87630.8030 EELEC = -1234602.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 57892.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702923.2775 EKtot = 193825.8883 EPtot = -896749.1658 BOND = 9881.2501 ANGLE = 26442.2985 DIHED = 37975.9074 1-4 NB = 12656.1229 1-4 EEL = 163347.1277 VDWAALS = 87722.7896 EELEC = -1234774.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 57893.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702924.0758 EKtot = 193944.2726 EPtot = -896868.3484 BOND = 9963.2425 ANGLE = 26392.1585 DIHED = 38073.6060 1-4 NB = 12595.4610 1-4 EEL = 163194.2991 VDWAALS = 87568.8602 EELEC = -1234655.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 57894.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702925.8877 EKtot = 193793.3098 EPtot = -896719.1975 BOND = 9940.7079 ANGLE = 26548.1794 DIHED = 37950.4514 1-4 NB = 12684.1177 1-4 EEL = 163226.7757 VDWAALS = 88687.5621 EELEC = -1235756.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 57895.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702924.3050 EKtot = 193835.7170 EPtot = -896760.0221 BOND = 9986.6306 ANGLE = 26297.2801 DIHED = 38038.9204 1-4 NB = 12569.5981 1-4 EEL = 163209.2820 VDWAALS = 87344.0361 EELEC = -1234205.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 57896.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702924.0572 EKtot = 193841.1928 EPtot = -896765.2500 BOND = 9889.0582 ANGLE = 26377.2703 DIHED = 37919.9503 1-4 NB = 12681.0413 1-4 EEL = 163138.0816 VDWAALS = 87488.5574 EELEC = -1234259.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 57897.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702918.8236 EKtot = 193854.5101 EPtot = -896773.3337 BOND = 9953.4600 ANGLE = 26544.0250 DIHED = 37972.7139 1-4 NB = 12626.2035 1-4 EEL = 163155.0564 VDWAALS = 88044.2078 EELEC = -1235069.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 57898.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -702923.1557 EKtot = 194275.7709 EPtot = -897198.9266 BOND = 9928.4107 ANGLE = 26299.2261 DIHED = 37993.5590 1-4 NB = 12624.3575 1-4 EEL = 163453.8258 VDWAALS = 87861.6984 EELEC = -1235360.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 57899.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702924.9502 EKtot = 193873.6046 EPtot = -896798.5548 BOND = 9858.9317 ANGLE = 26257.9833 DIHED = 38016.3229 1-4 NB = 12643.0736 1-4 EEL = 163184.8987 VDWAALS = 88437.9627 EELEC = -1235197.7278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 57900.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702921.5549 EKtot = 193531.9163 EPtot = -896453.4711 BOND = 9950.7469 ANGLE = 26285.4780 DIHED = 37860.1277 1-4 NB = 12564.3871 1-4 EEL = 163124.4802 VDWAALS = 88255.3872 EELEC = -1234494.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 57901.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702923.5111 EKtot = 193883.9621 EPtot = -896807.4732 BOND = 9940.8508 ANGLE = 26227.1853 DIHED = 38032.9496 1-4 NB = 12632.2393 1-4 EEL = 163341.8217 VDWAALS = 88090.4169 EELEC = -1235072.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 57902.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702920.7875 EKtot = 194013.7585 EPtot = -896934.5459 BOND = 9893.9932 ANGLE = 26177.9534 DIHED = 37914.2597 1-4 NB = 12646.0411 1-4 EEL = 163259.2266 VDWAALS = 88576.9311 EELEC = -1235402.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 57903.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702922.7047 EKtot = 193920.1590 EPtot = -896842.8637 BOND = 9905.2098 ANGLE = 26173.1638 DIHED = 37852.5078 1-4 NB = 12685.1525 1-4 EEL = 163250.7088 VDWAALS = 87470.7413 EELEC = -1234180.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 57904.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702920.2867 EKtot = 193816.7154 EPtot = -896737.0021 BOND = 10013.3187 ANGLE = 26264.6863 DIHED = 37865.0028 1-4 NB = 12705.7080 1-4 EEL = 163114.8523 VDWAALS = 87598.7755 EELEC = -1234299.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 57905.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702924.0935 EKtot = 194015.6962 EPtot = -896939.7897 BOND = 10016.6969 ANGLE = 26329.5978 DIHED = 37972.6194 1-4 NB = 12614.0129 1-4 EEL = 162953.9814 VDWAALS = 88038.6119 EELEC = -1234865.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 57906.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702923.7223 EKtot = 194153.5540 EPtot = -897077.2763 BOND = 9913.3504 ANGLE = 26209.5296 DIHED = 37922.7862 1-4 NB = 12693.8274 1-4 EEL = 163254.1534 VDWAALS = 88304.0258 EELEC = -1235374.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 57907.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702920.7921 EKtot = 193822.7959 EPtot = -896743.5880 BOND = 9903.0551 ANGLE = 26399.1847 DIHED = 37887.4941 1-4 NB = 12546.5110 1-4 EEL = 163200.4564 VDWAALS = 88146.2907 EELEC = -1234826.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 57908.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702920.1145 EKtot = 193590.4235 EPtot = -896510.5380 BOND = 9970.1929 ANGLE = 26184.6543 DIHED = 38057.8797 1-4 NB = 12616.0999 1-4 EEL = 163011.5962 VDWAALS = 88249.1279 EELEC = -1234600.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 57909.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702921.0219 EKtot = 194116.7089 EPtot = -897037.7308 BOND = 9849.2680 ANGLE = 26250.2730 DIHED = 38026.0540 1-4 NB = 12556.3046 1-4 EEL = 163129.5826 VDWAALS = 88044.8968 EELEC = -1234894.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 57910.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702924.7232 EKtot = 193672.1886 EPtot = -896596.9118 BOND = 10007.8279 ANGLE = 26190.7918 DIHED = 37943.9078 1-4 NB = 12709.0631 1-4 EEL = 163236.1181 VDWAALS = 87280.6688 EELEC = -1233965.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 57911.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702923.8310 EKtot = 193771.5031 EPtot = -896695.3341 BOND = 10142.4518 ANGLE = 26284.8306 DIHED = 37958.1114 1-4 NB = 12598.1763 1-4 EEL = 163018.4118 VDWAALS = 87656.8196 EELEC = -1234354.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 57912.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702923.5866 EKtot = 193777.6477 EPtot = -896701.2343 BOND = 10149.3970 ANGLE = 26327.8587 DIHED = 37882.4584 1-4 NB = 12612.4167 1-4 EEL = 163111.8090 VDWAALS = 88185.8059 EELEC = -1234970.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 57913.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702919.0707 EKtot = 193766.4176 EPtot = -896685.4883 BOND = 9824.5173 ANGLE = 26354.3928 DIHED = 37912.3402 1-4 NB = 12614.0394 1-4 EEL = 163244.5380 VDWAALS = 87992.1515 EELEC = -1234627.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 57914.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702922.2982 EKtot = 193595.6788 EPtot = -896517.9770 BOND = 9891.8592 ANGLE = 26345.1072 DIHED = 37775.2146 1-4 NB = 12664.2018 1-4 EEL = 163168.6678 VDWAALS = 88143.4545 EELEC = -1234506.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 57915.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702923.0810 EKtot = 193989.8247 EPtot = -896912.9057 BOND = 9865.7879 ANGLE = 26289.1723 DIHED = 37897.9478 1-4 NB = 12562.2196 1-4 EEL = 162993.9123 VDWAALS = 88381.8483 EELEC = -1234903.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 57916.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -702919.3688 EKtot = 193167.4487 EPtot = -896086.8175 BOND = 9878.6970 ANGLE = 26277.4121 DIHED = 37908.9072 1-4 NB = 12676.4726 1-4 EEL = 163204.6822 VDWAALS = 87942.0539 EELEC = -1233975.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 57917.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702922.7730 EKtot = 193915.5944 EPtot = -896838.3674 BOND = 9878.7087 ANGLE = 26210.1150 DIHED = 37948.9344 1-4 NB = 12587.1815 1-4 EEL = 163184.6277 VDWAALS = 87509.2287 EELEC = -1234157.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 57918.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702921.7087 EKtot = 194007.4608 EPtot = -896929.1695 BOND = 9891.1719 ANGLE = 26311.1975 DIHED = 37859.1666 1-4 NB = 12607.9726 1-4 EEL = 163110.7365 VDWAALS = 87945.5085 EELEC = -1234654.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 57919.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702921.4994 EKtot = 193925.7172 EPtot = -896847.2166 BOND = 9939.9509 ANGLE = 26283.8804 DIHED = 37947.2812 1-4 NB = 12737.3449 1-4 EEL = 163243.8804 VDWAALS = 87247.2092 EELEC = -1234246.7635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 57920.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702925.5981 EKtot = 193492.0265 EPtot = -896417.6246 BOND = 10014.6699 ANGLE = 26110.5970 DIHED = 37934.1136 1-4 NB = 12652.2544 1-4 EEL = 162951.7806 VDWAALS = 87582.1382 EELEC = -1233663.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 57921.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702921.8853 EKtot = 193724.4712 EPtot = -896646.3565 BOND = 9748.6235 ANGLE = 26291.1873 DIHED = 38003.2665 1-4 NB = 12677.5432 1-4 EEL = 163075.2315 VDWAALS = 87344.2086 EELEC = -1233786.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 57922.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702922.2484 EKtot = 193695.1541 EPtot = -896617.4025 BOND = 9897.3747 ANGLE = 26143.7769 DIHED = 37955.6708 1-4 NB = 12580.9137 1-4 EEL = 163090.4066 VDWAALS = 87853.6336 EELEC = -1234139.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 57923.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702921.0215 EKtot = 194218.9421 EPtot = -897139.9635 BOND = 10031.2214 ANGLE = 26301.5364 DIHED = 37910.1775 1-4 NB = 12546.3082 1-4 EEL = 163147.5832 VDWAALS = 87487.2670 EELEC = -1234564.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 57924.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702920.4630 EKtot = 194030.9572 EPtot = -896951.4201 BOND = 9992.5212 ANGLE = 26290.0130 DIHED = 37923.8488 1-4 NB = 12617.4431 1-4 EEL = 163205.3253 VDWAALS = 87768.1394 EELEC = -1234748.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 57925.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702922.1859 EKtot = 194009.5269 EPtot = -896931.7128 BOND = 9887.5645 ANGLE = 26203.8550 DIHED = 37985.7424 1-4 NB = 12594.4099 1-4 EEL = 163347.2433 VDWAALS = 87815.6062 EELEC = -1234766.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 57926.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702921.9609 EKtot = 194015.1003 EPtot = -896937.0612 BOND = 9913.8158 ANGLE = 26232.3780 DIHED = 38001.2378 1-4 NB = 12598.7702 1-4 EEL = 163136.3129 VDWAALS = 87547.6567 EELEC = -1234367.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 57927.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702924.8409 EKtot = 193731.8747 EPtot = -896656.7156 BOND = 10019.9424 ANGLE = 26338.8303 DIHED = 37950.4266 1-4 NB = 12649.2948 1-4 EEL = 163029.4790 VDWAALS = 87886.1018 EELEC = -1234530.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 57928.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702922.6294 EKtot = 193536.6144 EPtot = -896459.2438 BOND = 9820.9763 ANGLE = 26308.5265 DIHED = 37976.2737 1-4 NB = 12703.1429 1-4 EEL = 163248.9992 VDWAALS = 88311.6936 EELEC = -1234828.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 57929.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702922.4236 EKtot = 193576.6353 EPtot = -896499.0589 BOND = 10033.8194 ANGLE = 26360.3447 DIHED = 37937.5991 1-4 NB = 12553.3326 1-4 EEL = 163101.3358 VDWAALS = 87547.1871 EELEC = -1234032.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 57930.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702918.3967 EKtot = 193524.2940 EPtot = -896442.6906 BOND = 9877.6927 ANGLE = 26244.3348 DIHED = 37914.4585 1-4 NB = 12616.2580 1-4 EEL = 163285.9827 VDWAALS = 88410.9108 EELEC = -1234792.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 57931.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702924.3643 EKtot = 193478.7166 EPtot = -896403.0809 BOND = 9862.4968 ANGLE = 26107.0318 DIHED = 38012.8760 1-4 NB = 12695.3706 1-4 EEL = 163244.7977 VDWAALS = 87579.1014 EELEC = -1233904.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 57932.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702921.4044 EKtot = 193266.0368 EPtot = -896187.4413 BOND = 9907.6292 ANGLE = 26460.6762 DIHED = 38087.4925 1-4 NB = 12577.5656 1-4 EEL = 163073.5145 VDWAALS = 88293.7270 EELEC = -1234588.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 57933.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702922.7426 EKtot = 193764.8693 EPtot = -896687.6119 BOND = 9786.7942 ANGLE = 26367.3654 DIHED = 38060.1644 1-4 NB = 12566.6751 1-4 EEL = 162899.3545 VDWAALS = 88358.7629 EELEC = -1234726.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 57934.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702920.8953 EKtot = 193795.5979 EPtot = -896716.4931 BOND = 9947.4389 ANGLE = 26072.5002 DIHED = 37974.6750 1-4 NB = 12620.8249 1-4 EEL = 163389.0528 VDWAALS = 88454.8259 EELEC = -1235175.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 57935.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702921.9254 EKtot = 193918.8616 EPtot = -896840.7870 BOND = 9864.1722 ANGLE = 26098.6017 DIHED = 37973.2618 1-4 NB = 12587.9738 1-4 EEL = 163413.1263 VDWAALS = 87448.3320 EELEC = -1234226.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 57936.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702920.7713 EKtot = 193642.4579 EPtot = -896563.2292 BOND = 9831.9646 ANGLE = 26350.6286 DIHED = 38100.8990 1-4 NB = 12613.1668 1-4 EEL = 163109.6093 VDWAALS = 88716.2664 EELEC = -1235285.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 57937.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702920.2194 EKtot = 194098.0038 EPtot = -897018.2232 BOND = 10022.0416 ANGLE = 26228.3157 DIHED = 37932.2038 1-4 NB = 12668.4304 1-4 EEL = 163266.2577 VDWAALS = 88271.8451 EELEC = -1235407.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 57938.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702922.2128 EKtot = 194247.0238 EPtot = -897169.2366 BOND = 9924.3282 ANGLE = 26251.8264 DIHED = 37952.9504 1-4 NB = 12524.2846 1-4 EEL = 163164.0834 VDWAALS = 88192.2577 EELEC = -1235178.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 57939.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702918.1749 EKtot = 193644.1912 EPtot = -896562.3661 BOND = 9866.7712 ANGLE = 26342.1195 DIHED = 37970.4099 1-4 NB = 12606.6291 1-4 EEL = 163199.1630 VDWAALS = 88305.4875 EELEC = -1234852.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 57940.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702916.6969 EKtot = 193707.8204 EPtot = -896624.5173 BOND = 9913.5038 ANGLE = 26282.1773 DIHED = 37985.1345 1-4 NB = 12625.1770 1-4 EEL = 163158.0349 VDWAALS = 88221.6045 EELEC = -1234810.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 57941.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702919.8372 EKtot = 193564.6586 EPtot = -896484.4958 BOND = 9951.1981 ANGLE = 26297.6882 DIHED = 37952.8126 1-4 NB = 12627.3410 1-4 EEL = 163196.4586 VDWAALS = 87705.0994 EELEC = -1234215.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 57942.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -702923.4895 EKtot = 194335.7919 EPtot = -897259.2814 BOND = 9808.4477 ANGLE = 26291.9662 DIHED = 37943.5533 1-4 NB = 12665.4256 1-4 EEL = 163313.1829 VDWAALS = 88322.2516 EELEC = -1235604.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 57943.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702920.3318 EKtot = 193466.0171 EPtot = -896386.3489 BOND = 9890.8442 ANGLE = 26176.9374 DIHED = 38088.0943 1-4 NB = 12637.0337 1-4 EEL = 163124.2113 VDWAALS = 87575.8244 EELEC = -1233879.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 57944.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -702919.8977 EKtot = 194193.2369 EPtot = -897113.1346 BOND = 9900.4494 ANGLE = 26134.5168 DIHED = 37978.4624 1-4 NB = 12631.5626 1-4 EEL = 163293.2427 VDWAALS = 88642.0579 EELEC = -1235693.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 57945.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702918.5734 EKtot = 193501.7222 EPtot = -896420.2956 BOND = 9933.6548 ANGLE = 26530.1031 DIHED = 38057.3106 1-4 NB = 12644.8790 1-4 EEL = 163074.9388 VDWAALS = 88139.8896 EELEC = -1234801.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 57946.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702919.7256 EKtot = 193771.3454 EPtot = -896691.0711 BOND = 9916.0773 ANGLE = 26184.8304 DIHED = 38091.0051 1-4 NB = 12563.2235 1-4 EEL = 163077.6881 VDWAALS = 88044.2349 EELEC = -1234568.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 57947.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702923.9197 EKtot = 193476.2069 EPtot = -896400.1266 BOND = 10014.2282 ANGLE = 26314.9689 DIHED = 37959.1879 1-4 NB = 12541.8187 1-4 EEL = 163100.3717 VDWAALS = 88078.2816 EELEC = -1234408.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 57948.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702923.5750 EKtot = 193552.0648 EPtot = -896475.6398 BOND = 9896.3727 ANGLE = 26179.7359 DIHED = 38059.0550 1-4 NB = 12599.8741 1-4 EEL = 163138.5719 VDWAALS = 87504.4282 EELEC = -1233853.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 57949.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702923.7464 EKtot = 194136.3412 EPtot = -897060.0876 BOND = 9889.5818 ANGLE = 26116.5208 DIHED = 37967.8957 1-4 NB = 12659.2115 1-4 EEL = 163200.4099 VDWAALS = 88163.4334 EELEC = -1235057.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 57950.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702923.0154 EKtot = 194198.8951 EPtot = -897121.9105 BOND = 10086.9209 ANGLE = 26075.1043 DIHED = 37927.6283 1-4 NB = 12569.8507 1-4 EEL = 163074.2701 VDWAALS = 88107.5326 EELEC = -1234963.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 57951.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702920.5747 EKtot = 193883.2401 EPtot = -896803.8148 BOND = 9883.4582 ANGLE = 26336.3692 DIHED = 37832.8363 1-4 NB = 12659.5498 1-4 EEL = 163222.8226 VDWAALS = 88067.7776 EELEC = -1234806.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 57952.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702922.5396 EKtot = 193611.6157 EPtot = -896534.1553 BOND = 9943.1573 ANGLE = 26350.1925 DIHED = 37952.8519 1-4 NB = 12640.5167 1-4 EEL = 163276.8770 VDWAALS = 88664.2931 EELEC = -1235362.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 57953.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702923.2295 EKtot = 193736.2127 EPtot = -896659.4422 BOND = 9890.8443 ANGLE = 26138.6403 DIHED = 38028.6442 1-4 NB = 12677.9048 1-4 EEL = 163245.5717 VDWAALS = 88327.8397 EELEC = -1234968.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 57954.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702922.1470 EKtot = 193395.1662 EPtot = -896317.3132 BOND = 9910.6103 ANGLE = 26163.7584 DIHED = 38027.0179 1-4 NB = 12680.9629 1-4 EEL = 163303.1693 VDWAALS = 87614.1468 EELEC = -1234016.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 57955.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702917.8188 EKtot = 193834.9600 EPtot = -896752.7787 BOND = 10040.9038 ANGLE = 26197.1366 DIHED = 38026.8645 1-4 NB = 12638.4851 1-4 EEL = 163051.7115 VDWAALS = 88055.0881 EELEC = -1234762.9684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 57956.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702922.7174 EKtot = 193877.3115 EPtot = -896800.0289 BOND = 9842.7550 ANGLE = 26079.0720 DIHED = 37925.8785 1-4 NB = 12620.8244 1-4 EEL = 163134.4183 VDWAALS = 88487.4898 EELEC = -1234890.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 57957.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702921.8465 EKtot = 194162.2470 EPtot = -897084.0935 BOND = 10084.3387 ANGLE = 25973.7217 DIHED = 37999.6156 1-4 NB = 12604.5289 1-4 EEL = 163207.7783 VDWAALS = 88244.0767 EELEC = -1235198.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 57958.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702920.5401 EKtot = 194077.1338 EPtot = -896997.6739 BOND = 9862.2516 ANGLE = 26249.7973 DIHED = 37971.6678 1-4 NB = 12605.3152 1-4 EEL = 163119.4817 VDWAALS = 88112.5176 EELEC = -1234918.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 57959.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702919.6566 EKtot = 193997.9964 EPtot = -896917.6531 BOND = 9890.1613 ANGLE = 26391.7830 DIHED = 37980.2910 1-4 NB = 12624.5418 1-4 EEL = 163310.4221 VDWAALS = 88754.7911 EELEC = -1235869.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 57960.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702923.8517 EKtot = 193701.2667 EPtot = -896625.1184 BOND = 9816.8068 ANGLE = 26243.8147 DIHED = 37917.8781 1-4 NB = 12685.4242 1-4 EEL = 163214.3975 VDWAALS = 87132.5908 EELEC = -1233636.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 57961.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702923.4482 EKtot = 193789.9359 EPtot = -896713.3841 BOND = 9805.8067 ANGLE = 26453.9656 DIHED = 38067.4989 1-4 NB = 12664.6249 1-4 EEL = 163151.0401 VDWAALS = 87193.9080 EELEC = -1234050.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 57962.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702924.7780 EKtot = 194314.7978 EPtot = -897239.5758 BOND = 9990.4994 ANGLE = 26204.8281 DIHED = 38017.1915 1-4 NB = 12583.7214 1-4 EEL = 163006.3559 VDWAALS = 87459.3456 EELEC = -1234501.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 57963.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702920.7769 EKtot = 193802.3916 EPtot = -896723.1685 BOND = 9968.9965 ANGLE = 26385.6992 DIHED = 37909.5171 1-4 NB = 12580.3116 1-4 EEL = 163178.5732 VDWAALS = 88210.8889 EELEC = -1234957.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 57964.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702922.3059 EKtot = 193657.7997 EPtot = -896580.1056 BOND = 9982.9644 ANGLE = 26498.4011 DIHED = 37889.0405 1-4 NB = 12648.0217 1-4 EEL = 162920.5170 VDWAALS = 87834.0222 EELEC = -1234353.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 57965.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702923.3353 EKtot = 194237.5213 EPtot = -897160.8566 BOND = 9947.3259 ANGLE = 26198.3857 DIHED = 38005.2466 1-4 NB = 12588.7070 1-4 EEL = 163298.7683 VDWAALS = 87653.4679 EELEC = -1234852.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 57966.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702923.1684 EKtot = 193474.0436 EPtot = -896397.2120 BOND = 10106.4972 ANGLE = 26584.2454 DIHED = 38030.6909 1-4 NB = 12563.2585 1-4 EEL = 163090.7656 VDWAALS = 88402.7630 EELEC = -1235175.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 57967.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702925.0107 EKtot = 194014.5425 EPtot = -896939.5532 BOND = 9949.8777 ANGLE = 26225.0983 DIHED = 38062.8337 1-4 NB = 12632.8569 1-4 EEL = 163180.1030 VDWAALS = 88024.9585 EELEC = -1235015.2813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 57968.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702921.4493 EKtot = 194257.0027 EPtot = -897178.4519 BOND = 9672.6453 ANGLE = 26361.3554 DIHED = 37994.3147 1-4 NB = 12580.4562 1-4 EEL = 163188.7117 VDWAALS = 87313.7111 EELEC = -1234289.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 57969.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702920.7454 EKtot = 193330.8345 EPtot = -896251.5799 BOND = 9967.9753 ANGLE = 26202.1215 DIHED = 38110.9016 1-4 NB = 12652.9056 1-4 EEL = 163316.2565 VDWAALS = 88552.2263 EELEC = -1235053.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 57970.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702919.2973 EKtot = 193865.9440 EPtot = -896785.2412 BOND = 9946.6865 ANGLE = 26469.8610 DIHED = 38096.5302 1-4 NB = 12597.7575 1-4 EEL = 163168.2769 VDWAALS = 88349.4534 EELEC = -1235413.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 57971.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702917.4074 EKtot = 193788.1498 EPtot = -896705.5572 BOND = 10002.6098 ANGLE = 26454.9532 DIHED = 38033.8717 1-4 NB = 12603.0701 1-4 EEL = 163181.3151 VDWAALS = 88925.9380 EELEC = -1235907.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 57972.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702926.0687 EKtot = 193886.5938 EPtot = -896812.6625 BOND = 9942.6557 ANGLE = 26144.9572 DIHED = 38045.4169 1-4 NB = 12654.8123 1-4 EEL = 163245.8778 VDWAALS = 88021.8160 EELEC = -1234868.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 57973.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702921.3908 EKtot = 193388.7443 EPtot = -896310.1351 BOND = 9982.4153 ANGLE = 26338.9569 DIHED = 37943.3933 1-4 NB = 12567.1021 1-4 EEL = 163207.5697 VDWAALS = 87774.2944 EELEC = -1234123.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 57974.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702924.0046 EKtot = 193765.3546 EPtot = -896689.3592 BOND = 9764.1843 ANGLE = 26126.5947 DIHED = 37945.5044 1-4 NB = 12695.6777 1-4 EEL = 163301.3191 VDWAALS = 87633.7370 EELEC = -1234156.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 57975.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702918.9620 EKtot = 193668.5354 EPtot = -896587.4974 BOND = 9906.1849 ANGLE = 26263.3262 DIHED = 38000.1924 1-4 NB = 12554.1589 1-4 EEL = 163040.6039 VDWAALS = 88965.0850 EELEC = -1235317.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 57976.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702920.1492 EKtot = 193856.7974 EPtot = -896776.9466 BOND = 9863.7605 ANGLE = 26231.0771 DIHED = 37925.1417 1-4 NB = 12632.7814 1-4 EEL = 162996.7781 VDWAALS = 87624.3668 EELEC = -1234050.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 57977.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702924.7076 EKtot = 194026.1975 EPtot = -896950.9051 BOND = 9884.9382 ANGLE = 26091.8118 DIHED = 37994.3636 1-4 NB = 12669.7419 1-4 EEL = 163249.1554 VDWAALS = 87446.0553 EELEC = -1234286.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 57978.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702917.8886 EKtot = 194049.1327 EPtot = -896967.0213 BOND = 9937.3716 ANGLE = 26229.3127 DIHED = 37971.7968 1-4 NB = 12681.9829 1-4 EEL = 163186.9674 VDWAALS = 87792.1861 EELEC = -1234766.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 57979.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702924.4184 EKtot = 193360.7906 EPtot = -896285.2090 BOND = 9777.7818 ANGLE = 26245.4580 DIHED = 37991.5107 1-4 NB = 12610.6930 1-4 EEL = 163064.0797 VDWAALS = 88564.8116 EELEC = -1234539.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 57980.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702921.8497 EKtot = 193849.8879 EPtot = -896771.7376 BOND = 9994.2194 ANGLE = 26314.9636 DIHED = 38003.3543 1-4 NB = 12608.6613 1-4 EEL = 163241.1729 VDWAALS = 88764.0706 EELEC = -1235698.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 57981.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702918.2945 EKtot = 193592.5207 EPtot = -896510.8152 BOND = 10039.5804 ANGLE = 26096.4465 DIHED = 38024.3143 1-4 NB = 12636.5431 1-4 EEL = 163134.3135 VDWAALS = 87935.0518 EELEC = -1234377.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 57982.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702922.8435 EKtot = 193575.4336 EPtot = -896498.2772 BOND = 9744.4600 ANGLE = 26113.1400 DIHED = 37918.1388 1-4 NB = 12718.6213 1-4 EEL = 163521.2964 VDWAALS = 87314.4817 EELEC = -1233828.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 57983.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702924.4618 EKtot = 194016.7404 EPtot = -896941.2022 BOND = 9924.5818 ANGLE = 26395.8552 DIHED = 38039.4237 1-4 NB = 12591.9512 1-4 EEL = 163301.9858 VDWAALS = 88161.4897 EELEC = -1235356.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 57984.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702921.3713 EKtot = 193765.3644 EPtot = -896686.7357 BOND = 9882.8327 ANGLE = 26122.5305 DIHED = 37993.0551 1-4 NB = 12634.2059 1-4 EEL = 163358.5464 VDWAALS = 88439.2355 EELEC = -1235117.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 57985.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702919.8021 EKtot = 193911.1958 EPtot = -896830.9979 BOND = 9791.5440 ANGLE = 26233.2584 DIHED = 37899.2218 1-4 NB = 12719.5298 1-4 EEL = 163392.4649 VDWAALS = 88121.6506 EELEC = -1234988.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 57986.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702919.9204 EKtot = 193579.8090 EPtot = -896499.7294 BOND = 10006.8356 ANGLE = 26140.3123 DIHED = 38065.3133 1-4 NB = 12637.0782 1-4 EEL = 163204.1079 VDWAALS = 87652.2462 EELEC = -1234205.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 57987.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702923.3357 EKtot = 193952.5807 EPtot = -896875.9164 BOND = 9906.9952 ANGLE = 26404.9682 DIHED = 38001.8462 1-4 NB = 12602.6936 1-4 EEL = 163266.7361 VDWAALS = 88347.3853 EELEC = -1235406.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 57988.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702919.4491 EKtot = 193735.0721 EPtot = -896654.5212 BOND = 9983.9677 ANGLE = 26260.5022 DIHED = 37929.4565 1-4 NB = 12729.0935 1-4 EEL = 163329.1273 VDWAALS = 88007.5146 EELEC = -1234894.1830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 57989.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702922.5212 EKtot = 193788.0682 EPtot = -896710.5893 BOND = 9852.0014 ANGLE = 26397.0406 DIHED = 38025.8084 1-4 NB = 12653.3872 1-4 EEL = 163465.5136 VDWAALS = 87365.6613 EELEC = -1234470.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 57990.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702924.0040 EKtot = 193922.6920 EPtot = -896846.6960 BOND = 9807.3519 ANGLE = 26377.1269 DIHED = 37967.5039 1-4 NB = 12563.5563 1-4 EEL = 163227.8659 VDWAALS = 89017.4525 EELEC = -1235807.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 57991.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702919.0727 EKtot = 193930.4288 EPtot = -896849.5015 BOND = 9866.7858 ANGLE = 26165.9495 DIHED = 37946.8057 1-4 NB = 12555.3374 1-4 EEL = 163314.0550 VDWAALS = 87096.2311 EELEC = -1233794.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 57992.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702918.6007 EKtot = 193754.5336 EPtot = -896673.1343 BOND = 9920.8269 ANGLE = 26269.3528 DIHED = 37930.9743 1-4 NB = 12647.1137 1-4 EEL = 163173.5370 VDWAALS = 88203.1711 EELEC = -1234818.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 57993.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702917.4068 EKtot = 193886.2392 EPtot = -896803.6461 BOND = 9894.5041 ANGLE = 26347.6326 DIHED = 38000.9719 1-4 NB = 12652.1750 1-4 EEL = 163198.3537 VDWAALS = 88706.5869 EELEC = -1235603.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 57994.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702921.2204 EKtot = 193871.5075 EPtot = -896792.7279 BOND = 9978.3921 ANGLE = 26177.2718 DIHED = 37904.8154 1-4 NB = 12611.2803 1-4 EEL = 163076.9586 VDWAALS = 88119.8879 EELEC = -1234661.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 57995.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702924.0294 EKtot = 194250.3838 EPtot = -897174.4132 BOND = 10049.4565 ANGLE = 26099.2332 DIHED = 38026.9791 1-4 NB = 12602.7757 1-4 EEL = 163165.3207 VDWAALS = 87688.6081 EELEC = -1234806.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 57996.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702918.5878 EKtot = 193972.7889 EPtot = -896891.3767 BOND = 9926.8822 ANGLE = 26406.6027 DIHED = 37871.3063 1-4 NB = 12612.8097 1-4 EEL = 163234.1918 VDWAALS = 88046.5879 EELEC = -1234989.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 57997.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702923.1064 EKtot = 193980.0972 EPtot = -896903.2036 BOND = 9908.4340 ANGLE = 26171.0723 DIHED = 38005.1626 1-4 NB = 12612.4023 1-4 EEL = 163268.9626 VDWAALS = 88131.6546 EELEC = -1235000.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 57998.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702921.2303 EKtot = 193616.7290 EPtot = -896537.9594 BOND = 9844.0260 ANGLE = 26273.5091 DIHED = 38022.4763 1-4 NB = 12606.3281 1-4 EEL = 163201.7234 VDWAALS = 87393.8149 EELEC = -1233879.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 57999.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702921.6366 EKtot = 193806.1639 EPtot = -896727.8005 BOND = 9997.1170 ANGLE = 26211.4150 DIHED = 38020.3720 1-4 NB = 12619.9876 1-4 EEL = 163289.0827 VDWAALS = 88133.8479 EELEC = -1234999.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 58000.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702924.4171 EKtot = 194105.4766 EPtot = -897029.8937 BOND = 9848.7661 ANGLE = 26179.5095 DIHED = 37900.8555 1-4 NB = 12579.3179 1-4 EEL = 163354.6749 VDWAALS = 88310.7228 EELEC = -1235203.7404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 58001.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702918.3156 EKtot = 193285.6752 EPtot = -896203.9908 BOND = 10046.2862 ANGLE = 26323.6260 DIHED = 38066.8154 1-4 NB = 12592.6575 1-4 EEL = 163378.8221 VDWAALS = 88228.1485 EELEC = -1234840.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 58002.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702922.7880 EKtot = 193946.6911 EPtot = -896869.4791 BOND = 9914.2703 ANGLE = 26260.4176 DIHED = 37932.5493 1-4 NB = 12556.7291 1-4 EEL = 163213.0636 VDWAALS = 87587.7128 EELEC = -1234334.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 58003.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702923.3595 EKtot = 193742.9638 EPtot = -896666.3232 BOND = 9890.0032 ANGLE = 26264.6324 DIHED = 37984.6743 1-4 NB = 12682.7480 1-4 EEL = 163441.6442 VDWAALS = 87430.8298 EELEC = -1234360.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 58004.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702921.8357 EKtot = 194000.7212 EPtot = -896922.5569 BOND = 9863.2585 ANGLE = 26337.7463 DIHED = 37923.4810 1-4 NB = 12522.3851 1-4 EEL = 163246.1622 VDWAALS = 88076.2592 EELEC = -1234891.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 58005.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702921.1910 EKtot = 193715.6780 EPtot = -896636.8690 BOND = 10043.4029 ANGLE = 26198.0983 DIHED = 37924.2292 1-4 NB = 12638.6099 1-4 EEL = 163204.3610 VDWAALS = 87245.2541 EELEC = -1233890.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 58006.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702920.9480 EKtot = 193869.4662 EPtot = -896790.4142 BOND = 9878.1921 ANGLE = 26412.5178 DIHED = 37914.0541 1-4 NB = 12620.4145 1-4 EEL = 162884.2278 VDWAALS = 88488.9484 EELEC = -1234988.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 58007.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702916.4364 EKtot = 193694.5761 EPtot = -896611.0126 BOND = 10089.3660 ANGLE = 26387.6001 DIHED = 37903.2772 1-4 NB = 12642.4899 1-4 EEL = 163045.2461 VDWAALS = 87803.1329 EELEC = -1234482.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 58008.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702917.8283 EKtot = 193653.6223 EPtot = -896571.4507 BOND = 9856.8144 ANGLE = 26515.1045 DIHED = 37888.0905 1-4 NB = 12549.5171 1-4 EEL = 163115.3229 VDWAALS = 87075.9401 EELEC = -1233572.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 58009.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702917.6042 EKtot = 193908.3761 EPtot = -896825.9803 BOND = 10055.2655 ANGLE = 26126.1588 DIHED = 37964.5237 1-4 NB = 12621.9586 1-4 EEL = 163268.9767 VDWAALS = 87462.4510 EELEC = -1234325.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 58010.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702921.7247 EKtot = 194123.8708 EPtot = -897045.5955 BOND = 10032.0229 ANGLE = 26188.2366 DIHED = 37931.4532 1-4 NB = 12641.7488 1-4 EEL = 163080.5147 VDWAALS = 88169.9677 EELEC = -1235089.5393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 58011.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702920.4423 EKtot = 193773.2497 EPtot = -896693.6919 BOND = 9893.8152 ANGLE = 26302.6736 DIHED = 37922.8006 1-4 NB = 12637.8440 1-4 EEL = 163087.2077 VDWAALS = 87598.8660 EELEC = -1234136.8991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 58012.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702918.0319 EKtot = 193363.8563 EPtot = -896281.8882 BOND = 9875.8057 ANGLE = 26302.6646 DIHED = 37995.8439 1-4 NB = 12540.4849 1-4 EEL = 163339.6830 VDWAALS = 87164.4277 EELEC = -1233500.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 58013.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -702918.8675 EKtot = 193221.6694 EPtot = -896140.5369 BOND = 9860.3731 ANGLE = 26150.7501 DIHED = 38003.6295 1-4 NB = 12618.5536 1-4 EEL = 163276.5980 VDWAALS = 87968.4476 EELEC = -1234018.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 58014.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702915.9244 EKtot = 193811.4604 EPtot = -896727.3848 BOND = 9961.0802 ANGLE = 26135.7273 DIHED = 37908.9731 1-4 NB = 12634.8708 1-4 EEL = 163202.8008 VDWAALS = 87805.8304 EELEC = -1234376.6673 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) = 58015.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702917.7365 EKtot = 193527.0855 EPtot = -896444.8219 BOND = 9907.6562 ANGLE = 26299.3749 DIHED = 37971.6877 1-4 NB = 12589.2071 1-4 EEL = 163313.7252 VDWAALS = 87673.1018 EELEC = -1234199.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 58016.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702921.6846 EKtot = 194044.2451 EPtot = -896965.9297 BOND = 9876.4646 ANGLE = 26362.3441 DIHED = 37917.2166 1-4 NB = 12668.8740 1-4 EEL = 163355.0920 VDWAALS = 88840.2768 EELEC = -1235986.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 58017.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702918.8543 EKtot = 193914.3335 EPtot = -896833.1878 BOND = 10006.8662 ANGLE = 26356.1743 DIHED = 38015.7389 1-4 NB = 12624.3786 1-4 EEL = 163108.3467 VDWAALS = 87893.8707 EELEC = -1234838.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 58018.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702919.0607 EKtot = 193465.4145 EPtot = -896384.4752 BOND = 9791.1198 ANGLE = 26476.5517 DIHED = 37952.1692 1-4 NB = 12672.4134 1-4 EEL = 163429.8040 VDWAALS = 87832.6205 EELEC = -1234539.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 58019.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702921.4960 EKtot = 193840.1555 EPtot = -896761.6515 BOND = 9868.3749 ANGLE = 26274.3022 DIHED = 37871.2104 1-4 NB = 12619.7567 1-4 EEL = 163272.2125 VDWAALS = 87962.3878 EELEC = -1234629.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 58020.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -702920.4861 EKtot = 194304.7820 EPtot = -897225.2680 BOND = 9955.4366 ANGLE = 26224.4399 DIHED = 37922.9037 1-4 NB = 12682.5857 1-4 EEL = 163220.3512 VDWAALS = 88702.5803 EELEC = -1235933.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 58021.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702920.4793 EKtot = 193934.6119 EPtot = -896855.0912 BOND = 9861.1199 ANGLE = 26237.0762 DIHED = 37950.4155 1-4 NB = 12545.5393 1-4 EEL = 162921.2360 VDWAALS = 87487.9118 EELEC = -1233858.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 58022.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702920.2494 EKtot = 194097.2125 EPtot = -897017.4619 BOND = 9901.5555 ANGLE = 26178.0319 DIHED = 37876.9979 1-4 NB = 12589.6270 1-4 EEL = 163179.5446 VDWAALS = 88383.3770 EELEC = -1235126.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 58023.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702917.5939 EKtot = 193970.1181 EPtot = -896887.7120 BOND = 9937.5469 ANGLE = 26300.7191 DIHED = 37864.5963 1-4 NB = 12637.3640 1-4 EEL = 163100.2504 VDWAALS = 88357.7366 EELEC = -1235085.9253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 58024.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702919.1866 EKtot = 194072.4074 EPtot = -896991.5939 BOND = 9949.6936 ANGLE = 25992.0314 DIHED = 37939.5085 1-4 NB = 12619.0907 1-4 EEL = 163169.1081 VDWAALS = 88581.7155 EELEC = -1235242.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 58025.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702917.4385 EKtot = 193894.5928 EPtot = -896812.0314 BOND = 9917.7536 ANGLE = 26265.4780 DIHED = 37979.4352 1-4 NB = 12703.7708 1-4 EEL = 163313.8956 VDWAALS = 88618.7270 EELEC = -1235611.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 58026.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702915.8844 EKtot = 193671.6758 EPtot = -896587.5602 BOND = 9835.3641 ANGLE = 26463.5792 DIHED = 37946.0060 1-4 NB = 12591.7715 1-4 EEL = 163262.1382 VDWAALS = 88174.9539 EELEC = -1234861.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 58027.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702918.2289 EKtot = 193492.7720 EPtot = -896411.0009 BOND = 10015.1695 ANGLE = 26279.1563 DIHED = 37902.6805 1-4 NB = 12700.2553 1-4 EEL = 163244.4254 VDWAALS = 88278.5899 EELEC = -1234831.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 58028.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702918.0440 EKtot = 193591.5734 EPtot = -896509.6174 BOND = 9987.2193 ANGLE = 26342.9605 DIHED = 37900.4930 1-4 NB = 12697.6263 1-4 EEL = 163194.6950 VDWAALS = 88108.4608 EELEC = -1234741.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 58029.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702919.4191 EKtot = 193758.5644 EPtot = -896677.9835 BOND = 10077.0057 ANGLE = 26285.7846 DIHED = 37900.5639 1-4 NB = 12597.8876 1-4 EEL = 163223.4033 VDWAALS = 88439.1437 EELEC = -1235201.7723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 58030.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702920.9051 EKtot = 193938.6679 EPtot = -896859.5730 BOND = 9942.8024 ANGLE = 26428.6336 DIHED = 37857.4152 1-4 NB = 12719.0874 1-4 EEL = 163224.6574 VDWAALS = 88220.2783 EELEC = -1235252.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 58031.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702922.0301 EKtot = 193739.1722 EPtot = -896661.2023 BOND = 9926.4346 ANGLE = 26068.1695 DIHED = 37927.1917 1-4 NB = 12691.9881 1-4 EEL = 163324.3091 VDWAALS = 88354.9995 EELEC = -1234954.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 58032.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702925.9710 EKtot = 193881.5617 EPtot = -896807.5327 BOND = 9892.7277 ANGLE = 26353.8809 DIHED = 37931.4136 1-4 NB = 12678.7918 1-4 EEL = 163250.2682 VDWAALS = 87677.9776 EELEC = -1234592.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 58033.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702921.6226 EKtot = 194122.1921 EPtot = -897043.8148 BOND = 10038.6095 ANGLE = 26289.6190 DIHED = 37925.8101 1-4 NB = 12621.4446 1-4 EEL = 163167.6996 VDWAALS = 88156.3339 EELEC = -1235243.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 58034.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702919.0759 EKtot = 193954.4415 EPtot = -896873.5175 BOND = 9860.1864 ANGLE = 26410.3243 DIHED = 37945.8784 1-4 NB = 12726.4907 1-4 EEL = 163354.9746 VDWAALS = 87908.2917 EELEC = -1235079.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 58035.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702917.8370 EKtot = 194314.7274 EPtot = -897232.5644 BOND = 9943.3274 ANGLE = 26322.4057 DIHED = 37929.9172 1-4 NB = 12629.9619 1-4 EEL = 163383.2698 VDWAALS = 87209.5593 EELEC = -1234651.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 58036.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702921.8858 EKtot = 193890.2756 EPtot = -896812.1614 BOND = 9994.3056 ANGLE = 26188.1493 DIHED = 37966.3119 1-4 NB = 12555.2975 1-4 EEL = 163228.6820 VDWAALS = 88865.5245 EELEC = -1235610.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 58037.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702925.0825 EKtot = 193889.7372 EPtot = -896814.8197 BOND = 9948.4928 ANGLE = 26142.6679 DIHED = 38011.0047 1-4 NB = 12654.5733 1-4 EEL = 163155.1882 VDWAALS = 87388.3600 EELEC = -1234115.1065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 58038.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702919.6977 EKtot = 193564.3974 EPtot = -896484.0951 BOND = 10048.2387 ANGLE = 26212.6847 DIHED = 37962.2982 1-4 NB = 12569.7277 1-4 EEL = 163299.2080 VDWAALS = 87319.5159 EELEC = -1233895.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 58039.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702921.6146 EKtot = 193844.2512 EPtot = -896765.8659 BOND = 9991.1474 ANGLE = 26098.8539 DIHED = 37996.6124 1-4 NB = 12582.0883 1-4 EEL = 163172.2115 VDWAALS = 87870.8652 EELEC = -1234477.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 58040.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702917.7424 EKtot = 193700.3272 EPtot = -896618.0695 BOND = 9845.3478 ANGLE = 26356.7120 DIHED = 37964.3629 1-4 NB = 12556.7853 1-4 EEL = 163222.6353 VDWAALS = 88622.6509 EELEC = -1235186.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 58041.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702918.1987 EKtot = 193558.5767 EPtot = -896476.7754 BOND = 9983.3374 ANGLE = 26139.9941 DIHED = 38008.5664 1-4 NB = 12656.9060 1-4 EEL = 163085.0007 VDWAALS = 87825.1267 EELEC = -1234175.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 58042.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702920.7563 EKtot = 193873.5927 EPtot = -896794.3490 BOND = 9786.9311 ANGLE = 26372.5577 DIHED = 37909.4472 1-4 NB = 12569.0254 1-4 EEL = 163033.5128 VDWAALS = 88147.8936 EELEC = -1234613.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 58043.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702921.1261 EKtot = 193816.7210 EPtot = -896737.8471 BOND = 9883.1550 ANGLE = 26286.3244 DIHED = 37905.5350 1-4 NB = 12604.4729 1-4 EEL = 163254.4853 VDWAALS = 88176.5563 EELEC = -1234848.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 58044.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702916.1194 EKtot = 194058.6194 EPtot = -896974.7388 BOND = 10021.1220 ANGLE = 26345.4655 DIHED = 37888.9091 1-4 NB = 12601.1341 1-4 EEL = 163123.0226 VDWAALS = 87975.6745 EELEC = -1234930.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 58045.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702918.4947 EKtot = 193678.3992 EPtot = -896596.8939 BOND = 9778.8175 ANGLE = 26160.0885 DIHED = 37898.3707 1-4 NB = 12671.9631 1-4 EEL = 163388.7593 VDWAALS = 88385.3366 EELEC = -1234880.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 58046.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702917.6954 EKtot = 193567.8259 EPtot = -896485.5213 BOND = 10061.6831 ANGLE = 26392.4694 DIHED = 37937.7102 1-4 NB = 12559.3044 1-4 EEL = 163312.1489 VDWAALS = 88012.1091 EELEC = -1234760.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 58047.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702918.7923 EKtot = 193909.6710 EPtot = -896828.4633 BOND = 9958.2055 ANGLE = 26350.4615 DIHED = 37885.4236 1-4 NB = 12606.1962 1-4 EEL = 163220.9478 VDWAALS = 87622.0734 EELEC = -1234471.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 58048.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702919.7409 EKtot = 193503.2894 EPtot = -896423.0302 BOND = 9956.3753 ANGLE = 26080.8348 DIHED = 38115.6724 1-4 NB = 12649.8059 1-4 EEL = 163207.3693 VDWAALS = 88781.7164 EELEC = -1235214.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 58049.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702915.7422 EKtot = 193993.2253 EPtot = -896908.9675 BOND = 9921.5499 ANGLE = 26532.3401 DIHED = 37917.9395 1-4 NB = 12544.5408 1-4 EEL = 163130.4823 VDWAALS = 87171.4020 EELEC = -1234127.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 58050.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702916.2454 EKtot = 193848.0280 EPtot = -896764.2734 BOND = 9957.3309 ANGLE = 26317.0126 DIHED = 37879.9346 1-4 NB = 12584.1640 1-4 EEL = 163269.0249 VDWAALS = 88536.0905 EELEC = -1235307.8309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 58051.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702916.1347 EKtot = 193924.7859 EPtot = -896840.9206 BOND = 10046.2800 ANGLE = 26433.2383 DIHED = 38026.0250 1-4 NB = 12644.1591 1-4 EEL = 163129.0178 VDWAALS = 87740.8511 EELEC = -1234860.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 58052.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702919.2804 EKtot = 193685.4112 EPtot = -896604.6915 BOND = 9944.8679 ANGLE = 26391.5625 DIHED = 37955.3902 1-4 NB = 12545.9595 1-4 EEL = 163212.6760 VDWAALS = 88168.0224 EELEC = -1234823.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 58053.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -702925.2258 EKtot = 194496.6423 EPtot = -897421.8680 BOND = 9881.4554 ANGLE = 26230.9696 DIHED = 37984.0084 1-4 NB = 12565.7899 1-4 EEL = 163183.6569 VDWAALS = 87993.2067 EELEC = -1235260.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 58054.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702918.4809 EKtot = 193869.1256 EPtot = -896787.6065 BOND = 9780.1323 ANGLE = 26300.1700 DIHED = 37943.2884 1-4 NB = 12663.9131 1-4 EEL = 163139.5176 VDWAALS = 88201.9051 EELEC = -1234816.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 58055.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702918.4810 EKtot = 193798.8276 EPtot = -896717.3086 BOND = 9922.9937 ANGLE = 26101.4986 DIHED = 38008.3961 1-4 NB = 12611.1188 1-4 EEL = 163109.0044 VDWAALS = 87848.2026 EELEC = -1234318.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 58056.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702920.3224 EKtot = 193765.2158 EPtot = -896685.5382 BOND = 9829.4473 ANGLE = 26264.3356 DIHED = 37931.3677 1-4 NB = 12696.1504 1-4 EEL = 163138.4477 VDWAALS = 86873.5622 EELEC = -1233418.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 58057.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -702919.1355 EKtot = 193191.4810 EPtot = -896110.6164 BOND = 9954.2232 ANGLE = 26284.9480 DIHED = 37861.6956 1-4 NB = 12597.5791 1-4 EEL = 163100.8136 VDWAALS = 87972.3575 EELEC = -1233882.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 58058.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702923.9879 EKtot = 194052.4746 EPtot = -896976.4625 BOND = 9740.8585 ANGLE = 26189.6663 DIHED = 37983.9906 1-4 NB = 12643.9260 1-4 EEL = 163307.4773 VDWAALS = 87938.2018 EELEC = -1234780.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 58059.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702920.4068 EKtot = 193583.6603 EPtot = -896504.0671 BOND = 9983.8037 ANGLE = 26345.7199 DIHED = 37922.8543 1-4 NB = 12672.6492 1-4 EEL = 163312.9895 VDWAALS = 88258.8883 EELEC = -1235000.9720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 58060.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702920.0275 EKtot = 193778.9397 EPtot = -896698.9673 BOND = 9835.6113 ANGLE = 26125.1059 DIHED = 37971.6689 1-4 NB = 12612.3550 1-4 EEL = 163284.0791 VDWAALS = 87964.2981 EELEC = -1234492.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 58061.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702924.0610 EKtot = 193864.6540 EPtot = -896788.7150 BOND = 9904.5045 ANGLE = 26142.2815 DIHED = 37865.5115 1-4 NB = 12643.4874 1-4 EEL = 163316.6097 VDWAALS = 87681.9105 EELEC = -1234343.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 58062.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702920.9815 EKtot = 194041.4837 EPtot = -896962.4651 BOND = 9945.2268 ANGLE = 26099.7662 DIHED = 38087.8721 1-4 NB = 12554.8883 1-4 EEL = 163232.6851 VDWAALS = 86866.0722 EELEC = -1233748.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 58063.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702927.0256 EKtot = 193770.0998 EPtot = -896697.1254 BOND = 9827.8925 ANGLE = 26200.7013 DIHED = 37911.1087 1-4 NB = 12614.3589 1-4 EEL = 163168.1050 VDWAALS = 88296.5414 EELEC = -1234715.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 58064.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702922.6463 EKtot = 194137.3505 EPtot = -897059.9968 BOND = 9871.6943 ANGLE = 26302.2449 DIHED = 37879.1324 1-4 NB = 12615.1045 1-4 EEL = 163109.7733 VDWAALS = 88520.1477 EELEC = -1235358.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 58065.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702923.6994 EKtot = 193741.3179 EPtot = -896665.0173 BOND = 9983.5717 ANGLE = 26200.2042 DIHED = 38088.6413 1-4 NB = 12649.7514 1-4 EEL = 162939.9884 VDWAALS = 88399.3758 EELEC = -1234926.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 58066.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702920.3347 EKtot = 193820.7496 EPtot = -896741.0843 BOND = 9947.3419 ANGLE = 26274.1833 DIHED = 37895.1414 1-4 NB = 12619.7105 1-4 EEL = 163315.0967 VDWAALS = 88614.2338 EELEC = -1235406.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 58067.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702917.4573 EKtot = 193677.7185 EPtot = -896595.1757 BOND = 10078.2147 ANGLE = 26322.9123 DIHED = 37875.0245 1-4 NB = 12631.4797 1-4 EEL = 163030.1050 VDWAALS = 88331.1233 EELEC = -1234864.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 58068.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702921.5808 EKtot = 194183.5152 EPtot = -897105.0961 BOND = 9762.5904 ANGLE = 26228.2198 DIHED = 37966.7845 1-4 NB = 12618.0193 1-4 EEL = 163374.8592 VDWAALS = 87902.9607 EELEC = -1234958.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 58069.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702922.7616 EKtot = 194094.1346 EPtot = -897016.8962 BOND = 9791.6118 ANGLE = 26290.8386 DIHED = 38042.0320 1-4 NB = 12686.9576 1-4 EEL = 163038.1583 VDWAALS = 88236.7222 EELEC = -1235103.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 58070.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702923.8744 EKtot = 193745.6433 EPtot = -896669.5176 BOND = 9953.3078 ANGLE = 26204.4244 DIHED = 37975.5053 1-4 NB = 12575.3301 1-4 EEL = 163218.2414 VDWAALS = 87745.1720 EELEC = -1234341.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 58071.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702920.8712 EKtot = 193969.6542 EPtot = -896890.5253 BOND = 10061.1303 ANGLE = 26316.5910 DIHED = 37974.8336 1-4 NB = 12551.4024 1-4 EEL = 163218.0068 VDWAALS = 87998.8369 EELEC = -1235011.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 58072.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -702918.8338 EKtot = 193249.8041 EPtot = -896168.6379 BOND = 9886.5647 ANGLE = 26364.4631 DIHED = 38032.7312 1-4 NB = 12664.2664 1-4 EEL = 163375.4077 VDWAALS = 87144.6829 EELEC = -1233636.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 58073.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702921.9776 EKtot = 193925.4829 EPtot = -896847.4605 BOND = 9871.4047 ANGLE = 26321.0638 DIHED = 37961.2039 1-4 NB = 12647.8909 1-4 EEL = 163156.4626 VDWAALS = 87795.2460 EELEC = -1234600.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 58074.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702917.4505 EKtot = 193835.2791 EPtot = -896752.7296 BOND = 9928.1006 ANGLE = 26273.8618 DIHED = 37922.4913 1-4 NB = 12644.5790 1-4 EEL = 163374.3555 VDWAALS = 87658.8026 EELEC = -1234554.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 58075.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702916.3491 EKtot = 193575.2676 EPtot = -896491.6167 BOND = 9884.2824 ANGLE = 26500.5980 DIHED = 38006.0120 1-4 NB = 12597.5984 1-4 EEL = 163298.2773 VDWAALS = 87997.7716 EELEC = -1234776.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 58076.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702917.5798 EKtot = 193788.9207 EPtot = -896706.5005 BOND = 10017.3130 ANGLE = 26312.7996 DIHED = 37944.6513 1-4 NB = 12670.4489 1-4 EEL = 163218.9507 VDWAALS = 89067.5473 EELEC = -1235938.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 58077.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702917.7074 EKtot = 193552.2829 EPtot = -896469.9903 BOND = 9986.4904 ANGLE = 26216.2025 DIHED = 38077.3968 1-4 NB = 12589.1785 1-4 EEL = 163088.4190 VDWAALS = 87779.5082 EELEC = -1234207.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 58078.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702916.9053 EKtot = 193724.9415 EPtot = -896641.8468 BOND = 9883.1104 ANGLE = 26345.8533 DIHED = 37855.8627 1-4 NB = 12651.5159 1-4 EEL = 163096.4607 VDWAALS = 87274.7092 EELEC = -1233749.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 58079.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702917.8117 EKtot = 193723.1936 EPtot = -896641.0053 BOND = 10101.6193 ANGLE = 26137.6349 DIHED = 37880.2805 1-4 NB = 12660.1169 1-4 EEL = 163276.4959 VDWAALS = 88453.7439 EELEC = -1235150.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 58080.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702917.5509 EKtot = 193637.3148 EPtot = -896554.8657 BOND = 9943.1378 ANGLE = 26275.1860 DIHED = 37982.7004 1-4 NB = 12648.2192 1-4 EEL = 163133.4326 VDWAALS = 87209.6882 EELEC = -1233747.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 58081.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702921.2078 EKtot = 193815.4861 EPtot = -896736.6939 BOND = 9912.1867 ANGLE = 26244.0550 DIHED = 37941.3577 1-4 NB = 12641.1030 1-4 EEL = 163234.1360 VDWAALS = 87688.2226 EELEC = -1234397.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 58082.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702918.7405 EKtot = 193494.0079 EPtot = -896412.7484 BOND = 9963.7150 ANGLE = 26454.5071 DIHED = 37996.9036 1-4 NB = 12680.9497 1-4 EEL = 163165.3109 VDWAALS = 88027.4144 EELEC = -1234701.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 58083.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702916.5139 EKtot = 193536.3354 EPtot = -896452.8493 BOND = 9921.6960 ANGLE = 26194.3808 DIHED = 37982.0308 1-4 NB = 12662.6105 1-4 EEL = 163182.0864 VDWAALS = 87543.3459 EELEC = -1233938.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 58084.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -702917.8900 EKtot = 193074.5923 EPtot = -895992.4822 BOND = 9909.2285 ANGLE = 26467.7119 DIHED = 37957.3994 1-4 NB = 12631.1773 1-4 EEL = 163109.0778 VDWAALS = 88083.5422 EELEC = -1234150.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 58085.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702922.5782 EKtot = 194016.5733 EPtot = -896939.1515 BOND = 9848.3889 ANGLE = 26398.7570 DIHED = 37965.8660 1-4 NB = 12689.7374 1-4 EEL = 163101.4142 VDWAALS = 87287.9217 EELEC = -1234231.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 58086.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702920.9825 EKtot = 193770.2291 EPtot = -896691.2116 BOND = 9927.9671 ANGLE = 26241.3057 DIHED = 38008.4451 1-4 NB = 12668.0408 1-4 EEL = 163363.4036 VDWAALS = 88242.1825 EELEC = -1235142.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 58087.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702920.8554 EKtot = 193987.4852 EPtot = -896908.3406 BOND = 9811.0951 ANGLE = 26333.8835 DIHED = 37934.1022 1-4 NB = 12650.2669 1-4 EEL = 163141.7075 VDWAALS = 88224.3556 EELEC = -1235003.7515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 58088.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702920.8284 EKtot = 193389.3878 EPtot = -896310.2162 BOND = 9965.7356 ANGLE = 26419.7242 DIHED = 37959.5671 1-4 NB = 12651.9690 1-4 EEL = 163060.7289 VDWAALS = 88094.6239 EELEC = -1234462.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 58089.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702921.4934 EKtot = 193812.3616 EPtot = -896733.8550 BOND = 9968.5025 ANGLE = 26172.9687 DIHED = 37850.9356 1-4 NB = 12622.5148 1-4 EEL = 163284.3264 VDWAALS = 87939.8001 EELEC = -1234572.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 58090.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -702921.3864 EKtot = 194345.9245 EPtot = -897267.3109 BOND = 9947.7429 ANGLE = 26174.6825 DIHED = 37906.1532 1-4 NB = 12617.7371 1-4 EEL = 163141.6578 VDWAALS = 88049.0616 EELEC = -1235104.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 58091.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702921.0801 EKtot = 193968.3724 EPtot = -896889.4525 BOND = 9776.1063 ANGLE = 26486.5570 DIHED = 38022.2663 1-4 NB = 12569.5054 1-4 EEL = 163075.8481 VDWAALS = 88526.9389 EELEC = -1235346.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 58092.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702922.7929 EKtot = 194083.7699 EPtot = -897006.5628 BOND = 10023.4368 ANGLE = 26193.5918 DIHED = 37932.8353 1-4 NB = 12626.4195 1-4 EEL = 163230.4214 VDWAALS = 87756.9784 EELEC = -1234770.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 58093.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702922.2389 EKtot = 194231.1225 EPtot = -897153.3613 BOND = 9864.6041 ANGLE = 26381.9056 DIHED = 37918.4421 1-4 NB = 12692.3010 1-4 EEL = 163195.4068 VDWAALS = 87992.6616 EELEC = -1235198.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 58094.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -702926.1541 EKtot = 194409.9246 EPtot = -897336.0787 BOND = 9783.1132 ANGLE = 26670.2537 DIHED = 37981.8617 1-4 NB = 12585.1756 1-4 EEL = 163287.5324 VDWAALS = 88392.8241 EELEC = -1236036.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 58095.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -702922.8927 EKtot = 194299.4670 EPtot = -897222.3597 BOND = 10055.3502 ANGLE = 26342.6542 DIHED = 37964.7863 1-4 NB = 12614.3162 1-4 EEL = 163199.4210 VDWAALS = 88573.0747 EELEC = -1235971.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 58096.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702916.1668 EKtot = 193842.0954 EPtot = -896758.2623 BOND = 9904.0406 ANGLE = 26457.3604 DIHED = 38049.9363 1-4 NB = 12616.0722 1-4 EEL = 163155.6151 VDWAALS = 87971.6387 EELEC = -1234912.9255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 58097.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702919.2818 EKtot = 193943.1923 EPtot = -896862.4741 BOND = 10104.7825 ANGLE = 26396.0387 DIHED = 37962.8297 1-4 NB = 12667.1754 1-4 EEL = 163288.5470 VDWAALS = 88680.8853 EELEC = -1235962.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 58098.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702921.8475 EKtot = 194118.5337 EPtot = -897040.3812 BOND = 9901.8303 ANGLE = 26312.5352 DIHED = 38063.7733 1-4 NB = 12622.5844 1-4 EEL = 162963.0824 VDWAALS = 87898.0457 EELEC = -1234802.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 58099.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702919.9268 EKtot = 193823.3222 EPtot = -896743.2490 BOND = 9830.2511 ANGLE = 26450.0344 DIHED = 37890.1805 1-4 NB = 12672.5564 1-4 EEL = 163296.8040 VDWAALS = 88507.0240 EELEC = -1235390.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 58100.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -702920.8821 EKtot = 194397.3353 EPtot = -897318.2174 BOND = 9942.1645 ANGLE = 26253.2905 DIHED = 37938.8746 1-4 NB = 12638.7482 1-4 EEL = 163236.1124 VDWAALS = 88642.5697 EELEC = -1235969.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 58101.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702920.8348 EKtot = 193396.2676 EPtot = -896317.1024 BOND = 9982.6131 ANGLE = 26097.4881 DIHED = 38079.8505 1-4 NB = 12599.3503 1-4 EEL = 163045.3094 VDWAALS = 87592.6051 EELEC = -1233714.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 58102.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702917.4708 EKtot = 193554.1008 EPtot = -896471.5716 BOND = 9968.3456 ANGLE = 26319.4264 DIHED = 37877.5052 1-4 NB = 12563.8019 1-4 EEL = 163132.4752 VDWAALS = 87421.8272 EELEC = -1233754.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 58103.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702919.0319 EKtot = 193659.9851 EPtot = -896579.0170 BOND = 9844.1454 ANGLE = 26294.4923 DIHED = 37913.8408 1-4 NB = 12673.4528 1-4 EEL = 163210.8125 VDWAALS = 88241.1748 EELEC = -1234756.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 58104.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702916.9459 EKtot = 193635.1015 EPtot = -896552.0474 BOND = 10050.0000 ANGLE = 26291.8163 DIHED = 38044.0914 1-4 NB = 12711.9058 1-4 EEL = 163332.5681 VDWAALS = 87938.5770 EELEC = -1234921.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 58105.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702925.5940 EKtot = 194056.4031 EPtot = -896981.9970 BOND = 9913.4216 ANGLE = 26229.4876 DIHED = 37983.7631 1-4 NB = 12628.4819 1-4 EEL = 163240.9090 VDWAALS = 88465.3123 EELEC = -1235443.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 58106.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702921.4680 EKtot = 193703.7277 EPtot = -896625.1957 BOND = 9885.1238 ANGLE = 26254.1771 DIHED = 38027.8434 1-4 NB = 12627.9245 1-4 EEL = 163186.7377 VDWAALS = 87751.6674 EELEC = -1234358.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 58107.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702915.9299 EKtot = 193301.4626 EPtot = -896217.3925 BOND = 9968.5149 ANGLE = 26402.7215 DIHED = 37911.0908 1-4 NB = 12559.4344 1-4 EEL = 162936.2166 VDWAALS = 88181.0247 EELEC = -1234176.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 58108.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702921.0153 EKtot = 193809.4454 EPtot = -896730.4607 BOND = 9929.1832 ANGLE = 26277.3973 DIHED = 38022.4705 1-4 NB = 12626.8619 1-4 EEL = 163278.3896 VDWAALS = 88098.3383 EELEC = -1234963.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 58109.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702922.2437 EKtot = 193969.1484 EPtot = -896891.3921 BOND = 9768.3429 ANGLE = 26237.4320 DIHED = 38001.8925 1-4 NB = 12696.7292 1-4 EEL = 163194.7543 VDWAALS = 88229.0608 EELEC = -1235019.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 58110.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702922.4681 EKtot = 194262.5973 EPtot = -897185.0655 BOND = 9984.9944 ANGLE = 26168.1770 DIHED = 37991.3032 1-4 NB = 12606.7137 1-4 EEL = 163232.2976 VDWAALS = 88027.6850 EELEC = -1235196.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 58111.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702919.0322 EKtot = 193604.1727 EPtot = -896523.2050 BOND = 9986.1194 ANGLE = 26263.0506 DIHED = 37977.4860 1-4 NB = 12521.9931 1-4 EEL = 162971.4675 VDWAALS = 87821.2289 EELEC = -1234064.5503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 58112.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702923.1582 EKtot = 194124.3393 EPtot = -897047.4975 BOND = 9959.1393 ANGLE = 26160.0002 DIHED = 37978.6392 1-4 NB = 12629.2318 1-4 EEL = 163189.6827 VDWAALS = 88268.8176 EELEC = -1235233.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 58113.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702918.8854 EKtot = 193518.2101 EPtot = -896437.0956 BOND = 9884.9851 ANGLE = 26421.9196 DIHED = 37960.6147 1-4 NB = 12573.8963 1-4 EEL = 162947.5676 VDWAALS = 87806.3835 EELEC = -1234032.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 58114.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702919.1165 EKtot = 193665.3633 EPtot = -896584.4798 BOND = 9958.2070 ANGLE = 26263.5405 DIHED = 38037.8112 1-4 NB = 12576.7605 1-4 EEL = 163214.8604 VDWAALS = 88086.3361 EELEC = -1234721.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 58115.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702917.3329 EKtot = 193754.3850 EPtot = -896671.7179 BOND = 10041.4014 ANGLE = 26148.1642 DIHED = 38029.9745 1-4 NB = 12529.7979 1-4 EEL = 163032.1497 VDWAALS = 87536.1230 EELEC = -1233989.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 58116.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702924.2033 EKtot = 193401.3359 EPtot = -896325.5393 BOND = 9965.5821 ANGLE = 26406.6700 DIHED = 38032.8969 1-4 NB = 12592.1065 1-4 EEL = 163086.0932 VDWAALS = 88837.7637 EELEC = -1235246.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 58117.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702920.8152 EKtot = 193622.9346 EPtot = -896543.7498 BOND = 9873.3692 ANGLE = 26080.8908 DIHED = 38191.8847 1-4 NB = 12658.8232 1-4 EEL = 163281.8454 VDWAALS = 87504.0723 EELEC = -1234134.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 58118.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702921.0777 EKtot = 193885.7472 EPtot = -896806.8249 BOND = 9996.4676 ANGLE = 26221.9949 DIHED = 38034.0774 1-4 NB = 12633.3590 1-4 EEL = 163024.3589 VDWAALS = 88020.1559 EELEC = -1234737.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 58119.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -702915.7487 EKtot = 193254.3901 EPtot = -896170.1388 BOND = 10005.1123 ANGLE = 26332.0765 DIHED = 38038.7263 1-4 NB = 12606.0554 1-4 EEL = 163144.1758 VDWAALS = 88139.0981 EELEC = -1234435.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 58120.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702922.1744 EKtot = 194139.5967 EPtot = -897061.7710 BOND = 9938.2627 ANGLE = 26097.3427 DIHED = 38051.3975 1-4 NB = 12612.6066 1-4 EEL = 163030.8501 VDWAALS = 87752.6372 EELEC = -1234544.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 58121.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702919.9526 EKtot = 193735.1888 EPtot = -896655.1414 BOND = 9890.6849 ANGLE = 26276.3396 DIHED = 37997.1554 1-4 NB = 12718.4297 1-4 EEL = 163110.9790 VDWAALS = 89005.3855 EELEC = -1235654.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 58122.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702920.3809 EKtot = 193999.5341 EPtot = -896919.9149 BOND = 9926.2114 ANGLE = 26130.2765 DIHED = 38000.8574 1-4 NB = 12627.6047 1-4 EEL = 163194.5911 VDWAALS = 88043.2933 EELEC = -1234842.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 58123.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702919.2231 EKtot = 194109.0479 EPtot = -897028.2710 BOND = 10052.1155 ANGLE = 26232.4447 DIHED = 37878.2174 1-4 NB = 12669.0681 1-4 EEL = 163178.3516 VDWAALS = 87953.2440 EELEC = -1234991.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 58124.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702918.4318 EKtot = 193966.3199 EPtot = -896884.7517 BOND = 10011.5218 ANGLE = 26558.9209 DIHED = 37847.5684 1-4 NB = 12605.5908 1-4 EEL = 163098.2183 VDWAALS = 87927.7157 EELEC = -1234934.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 58125.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702921.2269 EKtot = 193983.8748 EPtot = -896905.1017 BOND = 9956.4821 ANGLE = 26392.0583 DIHED = 38005.3915 1-4 NB = 12608.6842 1-4 EEL = 163223.1280 VDWAALS = 88041.1001 EELEC = -1235131.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 58126.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702918.5598 EKtot = 194018.0176 EPtot = -896936.5773 BOND = 10000.9972 ANGLE = 26211.3333 DIHED = 38045.1632 1-4 NB = 12665.3540 1-4 EEL = 163173.8710 VDWAALS = 87320.0134 EELEC = -1234353.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 58127.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702922.4691 EKtot = 193684.7890 EPtot = -896607.2581 BOND = 9838.4111 ANGLE = 26275.3872 DIHED = 37994.8313 1-4 NB = 12675.2809 1-4 EEL = 163266.9268 VDWAALS = 88479.5241 EELEC = -1235137.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 58128.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702920.2363 EKtot = 193609.6432 EPtot = -896529.8795 BOND = 9912.9079 ANGLE = 26256.3666 DIHED = 37995.2672 1-4 NB = 12614.7463 1-4 EEL = 163230.8352 VDWAALS = 87473.6356 EELEC = -1234013.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 58129.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702922.3649 EKtot = 194195.9267 EPtot = -897118.2916 BOND = 9808.7967 ANGLE = 26396.2997 DIHED = 37954.2332 1-4 NB = 12604.9159 1-4 EEL = 163134.3109 VDWAALS = 87566.6061 EELEC = -1234583.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 58130.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702917.4640 EKtot = 193495.2895 EPtot = -896412.7535 BOND = 10010.8385 ANGLE = 26294.6355 DIHED = 37878.6610 1-4 NB = 12591.5290 1-4 EEL = 163195.8569 VDWAALS = 88153.8497 EELEC = -1234538.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 58131.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702916.5213 EKtot = 193400.8264 EPtot = -896317.3476 BOND = 9993.1211 ANGLE = 26233.3233 DIHED = 37958.8525 1-4 NB = 12600.6749 1-4 EEL = 163143.2731 VDWAALS = 87903.4568 EELEC = -1234150.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 58132.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702920.9456 EKtot = 194058.0271 EPtot = -896978.9727 BOND = 9942.5327 ANGLE = 26394.3314 DIHED = 37988.8253 1-4 NB = 12571.3186 1-4 EEL = 162959.8626 VDWAALS = 88100.4879 EELEC = -1234936.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 58133.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702919.5409 EKtot = 193515.6900 EPtot = -896435.2309 BOND = 9907.8755 ANGLE = 26136.6731 DIHED = 38036.1659 1-4 NB = 12665.4641 1-4 EEL = 163225.0653 VDWAALS = 87585.4504 EELEC = -1233991.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 58134.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702918.1209 EKtot = 193687.3061 EPtot = -896605.4270 BOND = 10014.6861 ANGLE = 26443.6153 DIHED = 37906.3886 1-4 NB = 12634.1957 1-4 EEL = 162984.7754 VDWAALS = 87845.2124 EELEC = -1234434.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 58135.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702919.9676 EKtot = 193750.5765 EPtot = -896670.5441 BOND = 9913.6137 ANGLE = 26425.3942 DIHED = 37906.1061 1-4 NB = 12587.7673 1-4 EEL = 163115.7694 VDWAALS = 87564.7853 EELEC = -1234183.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 58136.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702920.2603 EKtot = 193450.9995 EPtot = -896371.2598 BOND = 9925.0521 ANGLE = 26304.4889 DIHED = 37887.4677 1-4 NB = 12644.3275 1-4 EEL = 163063.4807 VDWAALS = 87185.8114 EELEC = -1233381.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 58137.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702923.9696 EKtot = 194125.5716 EPtot = -897049.5413 BOND = 10005.4382 ANGLE = 26104.8712 DIHED = 37969.2222 1-4 NB = 12647.5678 1-4 EEL = 163106.4094 VDWAALS = 88340.4793 EELEC = -1235223.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 58138.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702921.1114 EKtot = 193895.8462 EPtot = -896816.9576 BOND = 10024.5266 ANGLE = 26320.5441 DIHED = 37985.3852 1-4 NB = 12575.8822 1-4 EEL = 163022.6717 VDWAALS = 88199.6322 EELEC = -1234945.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 58139.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702920.3431 EKtot = 193512.0825 EPtot = -896432.4257 BOND = 9974.9260 ANGLE = 26257.5606 DIHED = 37915.3468 1-4 NB = 12638.6177 1-4 EEL = 163083.4549 VDWAALS = 87578.8504 EELEC = -1233881.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 58140.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702921.8221 EKtot = 193665.2123 EPtot = -896587.0344 BOND = 10042.2753 ANGLE = 26264.6690 DIHED = 38107.4100 1-4 NB = 12700.7841 1-4 EEL = 163008.9024 VDWAALS = 88301.1456 EELEC = -1235012.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 58141.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702922.9544 EKtot = 193770.9074 EPtot = -896693.8618 BOND = 9902.9622 ANGLE = 26484.4610 DIHED = 38026.0624 1-4 NB = 12686.3204 1-4 EEL = 163301.1966 VDWAALS = 87395.4433 EELEC = -1234490.3077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 58142.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702922.1875 EKtot = 193966.5182 EPtot = -896888.7057 BOND = 9746.2392 ANGLE = 26434.9164 DIHED = 38023.0875 1-4 NB = 12690.4193 1-4 EEL = 163343.6713 VDWAALS = 88340.1394 EELEC = -1235467.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 58143.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702922.3555 EKtot = 193531.3002 EPtot = -896453.6557 BOND = 9818.5677 ANGLE = 26323.5181 DIHED = 38009.2972 1-4 NB = 12610.9115 1-4 EEL = 163336.8520 VDWAALS = 88378.5565 EELEC = -1234931.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 58144.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702921.0937 EKtot = 193585.8753 EPtot = -896506.9690 BOND = 9965.8071 ANGLE = 26609.8766 DIHED = 37995.2615 1-4 NB = 12558.5147 1-4 EEL = 163075.1358 VDWAALS = 88904.4254 EELEC = -1235615.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 58145.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702921.6693 EKtot = 193685.0459 EPtot = -896606.7151 BOND = 10005.7218 ANGLE = 26497.9483 DIHED = 37986.5808 1-4 NB = 12545.3695 1-4 EEL = 163080.8185 VDWAALS = 87638.5109 EELEC = -1234361.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 58146.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702922.3454 EKtot = 193550.0100 EPtot = -896472.3553 BOND = 10042.2970 ANGLE = 26462.0106 DIHED = 38120.2902 1-4 NB = 12561.1673 1-4 EEL = 163061.6763 VDWAALS = 87670.6923 EELEC = -1234390.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 58147.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702923.7216 EKtot = 194086.3248 EPtot = -897010.0464 BOND = 9988.1974 ANGLE = 26449.8570 DIHED = 37848.7504 1-4 NB = 12672.3889 1-4 EEL = 163287.4441 VDWAALS = 88047.4726 EELEC = -1235304.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 58148.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702925.4287 EKtot = 193955.6781 EPtot = -896881.1068 BOND = 9857.8339 ANGLE = 26333.3926 DIHED = 38027.8047 1-4 NB = 12635.9938 1-4 EEL = 163422.6121 VDWAALS = 88680.0194 EELEC = -1235838.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 58149.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702918.8116 EKtot = 193844.1884 EPtot = -896763.0000 BOND = 9859.6619 ANGLE = 26591.9200 DIHED = 37886.1352 1-4 NB = 12722.9314 1-4 EEL = 163175.0158 VDWAALS = 87856.4254 EELEC = -1234855.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 58150.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702923.7270 EKtot = 194278.9532 EPtot = -897202.6802 BOND = 9853.8937 ANGLE = 26312.8823 DIHED = 38101.7972 1-4 NB = 12614.7784 1-4 EEL = 163152.8992 VDWAALS = 87922.9015 EELEC = -1235161.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 58151.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702923.6572 EKtot = 193755.0444 EPtot = -896678.7016 BOND = 9988.4956 ANGLE = 26390.0220 DIHED = 37994.3168 1-4 NB = 12611.9829 1-4 EEL = 163101.4730 VDWAALS = 88288.7258 EELEC = -1235053.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 58152.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702921.4620 EKtot = 194087.9906 EPtot = -897009.4526 BOND = 10001.7287 ANGLE = 26286.2232 DIHED = 38041.4551 1-4 NB = 12674.4150 1-4 EEL = 163131.9653 VDWAALS = 88160.1927 EELEC = -1235305.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 58153.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702920.4894 EKtot = 193434.9992 EPtot = -896355.4886 BOND = 10098.5748 ANGLE = 26266.8776 DIHED = 37991.8749 1-4 NB = 12622.5341 1-4 EEL = 163208.1905 VDWAALS = 87996.2572 EELEC = -1234539.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 58154.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702921.1006 EKtot = 193641.9137 EPtot = -896563.0144 BOND = 9999.7377 ANGLE = 26396.2552 DIHED = 37934.7723 1-4 NB = 12657.1103 1-4 EEL = 163200.8516 VDWAALS = 87580.5208 EELEC = -1234332.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 58155.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702922.6622 EKtot = 194074.1870 EPtot = -896996.8492 BOND = 9833.6279 ANGLE = 26286.5488 DIHED = 37851.8097 1-4 NB = 12591.0335 1-4 EEL = 162993.1874 VDWAALS = 88522.8050 EELEC = -1235075.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 58156.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702917.7298 EKtot = 193901.1288 EPtot = -896818.8585 BOND = 9910.5923 ANGLE = 26374.6599 DIHED = 37983.6556 1-4 NB = 12653.7788 1-4 EEL = 163113.6158 VDWAALS = 88003.0369 EELEC = -1234858.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 58157.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702918.9631 EKtot = 193817.7455 EPtot = -896736.7085 BOND = 9932.9417 ANGLE = 26239.4900 DIHED = 38003.7063 1-4 NB = 12700.6275 1-4 EEL = 163209.5667 VDWAALS = 88787.2031 EELEC = -1235610.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 58158.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702925.1347 EKtot = 194204.9753 EPtot = -897130.1100 BOND = 9900.3529 ANGLE = 26143.7971 DIHED = 37994.2017 1-4 NB = 12610.3632 1-4 EEL = 163193.1047 VDWAALS = 87725.8686 EELEC = -1234697.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 58159.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702921.4477 EKtot = 193938.5509 EPtot = -896859.9986 BOND = 9872.1410 ANGLE = 26249.6102 DIHED = 37989.7746 1-4 NB = 12646.9451 1-4 EEL = 163219.7878 VDWAALS = 88198.4360 EELEC = -1235036.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 58160.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702922.0995 EKtot = 193711.5520 EPtot = -896633.6514 BOND = 9938.4366 ANGLE = 26109.9922 DIHED = 37969.5014 1-4 NB = 12521.5817 1-4 EEL = 163071.1408 VDWAALS = 88174.8685 EELEC = -1234419.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 58161.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702917.0131 EKtot = 193625.1981 EPtot = -896542.2112 BOND = 10038.8817 ANGLE = 26205.9260 DIHED = 37982.1864 1-4 NB = 12512.9193 1-4 EEL = 163183.1310 VDWAALS = 88002.1271 EELEC = -1234467.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 58162.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702917.7655 EKtot = 193934.1103 EPtot = -896851.8758 BOND = 9918.9960 ANGLE = 26350.6191 DIHED = 37864.5384 1-4 NB = 12494.9199 1-4 EEL = 163095.4546 VDWAALS = 88778.8287 EELEC = -1235355.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 58163.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702917.6777 EKtot = 193678.9302 EPtot = -896596.6079 BOND = 9929.0383 ANGLE = 26275.6100 DIHED = 37885.1741 1-4 NB = 12592.5789 1-4 EEL = 163189.5228 VDWAALS = 87123.1015 EELEC = -1233591.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 58164.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702924.8750 EKtot = 193937.2188 EPtot = -896862.0937 BOND = 9886.3634 ANGLE = 26248.6054 DIHED = 37973.1072 1-4 NB = 12593.0762 1-4 EEL = 163022.9257 VDWAALS = 88137.4377 EELEC = -1234723.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 58165.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702921.8074 EKtot = 193777.4858 EPtot = -896699.2932 BOND = 9910.2184 ANGLE = 26194.7896 DIHED = 37889.7764 1-4 NB = 12651.9628 1-4 EEL = 163266.1470 VDWAALS = 87994.5098 EELEC = -1234606.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 58166.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702921.3541 EKtot = 193450.6854 EPtot = -896372.0395 BOND = 9943.5327 ANGLE = 26305.9031 DIHED = 37979.0396 1-4 NB = 12619.0398 1-4 EEL = 163179.2959 VDWAALS = 87787.4162 EELEC = -1234186.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 58167.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702918.5037 EKtot = 193865.1668 EPtot = -896783.6705 BOND = 9947.7762 ANGLE = 26364.0733 DIHED = 37965.0436 1-4 NB = 12623.0993 1-4 EEL = 163051.9064 VDWAALS = 88208.4877 EELEC = -1234944.0571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 58168.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702919.6757 EKtot = 193461.7935 EPtot = -896381.4692 BOND = 9928.2112 ANGLE = 26383.3566 DIHED = 38058.8482 1-4 NB = 12530.6750 1-4 EEL = 163063.4673 VDWAALS = 87420.3146 EELEC = -1233766.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 58169.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702922.6485 EKtot = 193860.5694 EPtot = -896783.2179 BOND = 9926.6807 ANGLE = 26269.7579 DIHED = 37979.5630 1-4 NB = 12655.1472 1-4 EEL = 163219.7449 VDWAALS = 88212.4195 EELEC = -1235046.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 58170.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702923.2735 EKtot = 193920.1757 EPtot = -896843.4492 BOND = 10024.4912 ANGLE = 26294.9908 DIHED = 37802.1542 1-4 NB = 12731.9976 1-4 EEL = 163348.1558 VDWAALS = 88268.9981 EELEC = -1235314.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 58171.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702923.0394 EKtot = 194042.4012 EPtot = -896965.4406 BOND = 9920.9671 ANGLE = 26288.7231 DIHED = 37889.4573 1-4 NB = 12598.8407 1-4 EEL = 163163.0703 VDWAALS = 88404.7663 EELEC = -1235231.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 58172.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702914.9444 EKtot = 193603.1561 EPtot = -896518.1005 BOND = 10047.7081 ANGLE = 26182.2737 DIHED = 38006.0235 1-4 NB = 12665.7577 1-4 EEL = 163232.1102 VDWAALS = 88362.6335 EELEC = -1235014.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 58173.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702917.5654 EKtot = 194147.2167 EPtot = -897064.7821 BOND = 9974.1451 ANGLE = 26507.7765 DIHED = 37983.6436 1-4 NB = 12597.1412 1-4 EEL = 163070.2333 VDWAALS = 88247.5286 EELEC = -1235445.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 58174.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -702920.9702 EKtot = 194374.2482 EPtot = -897295.2184 BOND = 9939.6403 ANGLE = 26161.5395 DIHED = 37993.7538 1-4 NB = 12628.6236 1-4 EEL = 163423.9070 VDWAALS = 88621.9836 EELEC = -1236064.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 58175.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702924.0981 EKtot = 193991.9259 EPtot = -896916.0240 BOND = 9978.8352 ANGLE = 26331.1610 DIHED = 38035.1774 1-4 NB = 12607.7977 1-4 EEL = 163146.6091 VDWAALS = 88155.3118 EELEC = -1235170.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 58176.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702924.3959 EKtot = 194100.8264 EPtot = -897025.2222 BOND = 9999.6091 ANGLE = 26097.6038 DIHED = 37831.1363 1-4 NB = 12617.4939 1-4 EEL = 163274.0436 VDWAALS = 88313.5958 EELEC = -1235158.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 58177.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702921.0780 EKtot = 193666.6966 EPtot = -896587.7745 BOND = 9977.6350 ANGLE = 26374.7213 DIHED = 37908.0324 1-4 NB = 12563.3906 1-4 EEL = 163188.6275 VDWAALS = 88262.4362 EELEC = -1234862.6175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 58178.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702919.1859 EKtot = 193914.9946 EPtot = -896834.1805 BOND = 9866.0715 ANGLE = 26445.5270 DIHED = 37918.8140 1-4 NB = 12647.9653 1-4 EEL = 163192.4280 VDWAALS = 87579.9249 EELEC = -1234484.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 58179.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702920.9178 EKtot = 193739.8205 EPtot = -896660.7383 BOND = 10008.9387 ANGLE = 26391.6790 DIHED = 37989.6497 1-4 NB = 12588.1002 1-4 EEL = 163096.7464 VDWAALS = 89023.6329 EELEC = -1235759.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 58180.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702920.2898 EKtot = 194061.9042 EPtot = -896982.1940 BOND = 9908.9538 ANGLE = 26179.6763 DIHED = 37959.1656 1-4 NB = 12668.0386 1-4 EEL = 163363.7782 VDWAALS = 88160.3738 EELEC = -1235222.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 58181.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702918.5405 EKtot = 194072.9757 EPtot = -896991.5163 BOND = 9978.8406 ANGLE = 26178.2925 DIHED = 37974.3557 1-4 NB = 12591.6935 1-4 EEL = 163169.7954 VDWAALS = 87448.1590 EELEC = -1234332.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 58182.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702922.2881 EKtot = 193644.9024 EPtot = -896567.1904 BOND = 9853.3933 ANGLE = 26271.9174 DIHED = 37982.7139 1-4 NB = 12644.1383 1-4 EEL = 163222.5797 VDWAALS = 88365.0219 EELEC = -1234906.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 58183.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702921.5658 EKtot = 193580.1384 EPtot = -896501.7042 BOND = 9863.2229 ANGLE = 26253.5270 DIHED = 37950.7473 1-4 NB = 12576.6688 1-4 EEL = 163181.8587 VDWAALS = 87948.4319 EELEC = -1234276.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 58184.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702922.8618 EKtot = 193889.3922 EPtot = -896812.2541 BOND = 9961.0774 ANGLE = 26300.0671 DIHED = 38019.0826 1-4 NB = 12577.4741 1-4 EEL = 162909.4854 VDWAALS = 88090.9185 EELEC = -1234670.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 58185.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702922.1050 EKtot = 193860.7710 EPtot = -896782.8760 BOND = 9912.4941 ANGLE = 26250.7084 DIHED = 37952.6565 1-4 NB = 12662.3779 1-4 EEL = 163267.6023 VDWAALS = 88581.4477 EELEC = -1235410.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 58186.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702923.1525 EKtot = 193379.5020 EPtot = -896302.6545 BOND = 9829.8303 ANGLE = 26330.6836 DIHED = 38049.8815 1-4 NB = 12618.1444 1-4 EEL = 163125.6890 VDWAALS = 87411.7487 EELEC = -1233668.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 58187.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702921.7787 EKtot = 194025.8533 EPtot = -896947.6321 BOND = 9927.6642 ANGLE = 26553.2818 DIHED = 37973.2561 1-4 NB = 12623.5124 1-4 EEL = 163062.3885 VDWAALS = 88069.9358 EELEC = -1235157.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 58188.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702920.8900 EKtot = 193785.3557 EPtot = -896706.2458 BOND = 9824.2606 ANGLE = 26331.3817 DIHED = 37818.0948 1-4 NB = 12701.5464 1-4 EEL = 163235.7458 VDWAALS = 88486.6180 EELEC = -1235103.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 58189.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702919.3459 EKtot = 193658.4517 EPtot = -896577.7976 BOND = 9868.2449 ANGLE = 26233.2538 DIHED = 37913.9168 1-4 NB = 12677.3840 1-4 EEL = 163291.2520 VDWAALS = 87740.9170 EELEC = -1234302.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 58190.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702920.6675 EKtot = 194102.0556 EPtot = -897022.7231 BOND = 9887.9930 ANGLE = 26133.5571 DIHED = 37946.7820 1-4 NB = 12617.3269 1-4 EEL = 163340.2447 VDWAALS = 88137.1392 EELEC = -1235085.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 58191.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702920.2998 EKtot = 193470.8432 EPtot = -896391.1430 BOND = 9721.5843 ANGLE = 26353.7585 DIHED = 37788.1223 1-4 NB = 12701.3143 1-4 EEL = 163288.3523 VDWAALS = 87906.6442 EELEC = -1234150.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 58192.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702922.3948 EKtot = 194157.1527 EPtot = -897079.5476 BOND = 10103.0750 ANGLE = 26129.6275 DIHED = 37938.6504 1-4 NB = 12502.6844 1-4 EEL = 163380.7033 VDWAALS = 87689.6315 EELEC = -1234823.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 58193.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702919.2080 EKtot = 193647.1617 EPtot = -896566.3697 BOND = 9954.4079 ANGLE = 26309.9402 DIHED = 37817.6170 1-4 NB = 12607.2482 1-4 EEL = 163237.7944 VDWAALS = 88355.9055 EELEC = -1234849.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 58194.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702918.0597 EKtot = 193653.3909 EPtot = -896571.4506 BOND = 9916.2092 ANGLE = 26361.4860 DIHED = 38008.2830 1-4 NB = 12515.0457 1-4 EEL = 163105.8672 VDWAALS = 87503.1613 EELEC = -1233981.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 58195.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702920.0522 EKtot = 193723.2186 EPtot = -896643.2708 BOND = 9792.8291 ANGLE = 26201.1633 DIHED = 37997.4854 1-4 NB = 12682.0934 1-4 EEL = 163339.9658 VDWAALS = 88314.7644 EELEC = -1234971.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 58196.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702921.4619 EKtot = 194018.9416 EPtot = -896940.4035 BOND = 9758.3365 ANGLE = 26267.6986 DIHED = 37959.3543 1-4 NB = 12712.7541 1-4 EEL = 163221.7351 VDWAALS = 88180.9151 EELEC = -1235041.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 58197.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702920.6719 EKtot = 193980.8651 EPtot = -896901.5369 BOND = 9954.5464 ANGLE = 26195.3161 DIHED = 37905.6810 1-4 NB = 12652.1805 1-4 EEL = 163210.4059 VDWAALS = 88383.2224 EELEC = -1235202.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 58198.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702918.0192 EKtot = 193335.6059 EPtot = -896253.6251 BOND = 9836.3779 ANGLE = 26348.1188 DIHED = 37951.4301 1-4 NB = 12641.1545 1-4 EEL = 163312.9125 VDWAALS = 88750.4698 EELEC = -1235094.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 58199.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702920.5108 EKtot = 194058.8923 EPtot = -896979.4032 BOND = 9864.8027 ANGLE = 26185.5417 DIHED = 37956.5558 1-4 NB = 12589.8153 1-4 EEL = 163248.6504 VDWAALS = 87485.8004 EELEC = -1234310.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 58200.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702920.8845 EKtot = 193681.9501 EPtot = -896602.8346 BOND = 9887.7574 ANGLE = 26180.6126 DIHED = 37931.7428 1-4 NB = 12624.1828 1-4 EEL = 163244.0342 VDWAALS = 87603.7318 EELEC = -1234074.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 58201.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702919.2898 EKtot = 193536.4727 EPtot = -896455.7625 BOND = 10015.2592 ANGLE = 26304.4226 DIHED = 38033.0659 1-4 NB = 12627.8065 1-4 EEL = 163260.6383 VDWAALS = 88351.7293 EELEC = -1235048.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 58202.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702916.3581 EKtot = 193525.7139 EPtot = -896442.0720 BOND = 9835.6249 ANGLE = 26304.7463 DIHED = 37906.5409 1-4 NB = 12631.3616 1-4 EEL = 163052.8833 VDWAALS = 87501.2581 EELEC = -1233674.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 58203.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702921.1005 EKtot = 193706.2175 EPtot = -896627.3180 BOND = 9768.8951 ANGLE = 26163.9508 DIHED = 38085.0289 1-4 NB = 12591.7391 1-4 EEL = 163229.7443 VDWAALS = 88199.9296 EELEC = -1234666.6059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 58204.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702921.0825 EKtot = 193569.5650 EPtot = -896490.6475 BOND = 9852.9088 ANGLE = 26339.3378 DIHED = 37883.8171 1-4 NB = 12615.0080 1-4 EEL = 163243.3324 VDWAALS = 87720.0870 EELEC = -1234145.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 58205.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702918.6701 EKtot = 193934.5989 EPtot = -896853.2690 BOND = 9890.8912 ANGLE = 26388.9137 DIHED = 37895.9917 1-4 NB = 12598.7580 1-4 EEL = 163338.1082 VDWAALS = 87868.0557 EELEC = -1234833.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 58206.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702917.3189 EKtot = 193710.9852 EPtot = -896628.3042 BOND = 9768.7258 ANGLE = 26230.0506 DIHED = 37978.2911 1-4 NB = 12652.8547 1-4 EEL = 163280.2387 VDWAALS = 87836.1592 EELEC = -1234374.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 58207.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702916.5763 EKtot = 193992.3060 EPtot = -896908.8824 BOND = 9954.4541 ANGLE = 26272.6463 DIHED = 37885.6975 1-4 NB = 12582.4708 1-4 EEL = 163265.0528 VDWAALS = 87906.5187 EELEC = -1234775.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 58208.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702923.6501 EKtot = 193801.5827 EPtot = -896725.2328 BOND = 10009.5614 ANGLE = 26215.5616 DIHED = 38069.1802 1-4 NB = 12656.5160 1-4 EEL = 163403.4513 VDWAALS = 88576.7153 EELEC = -1235656.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 58209.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702922.6577 EKtot = 193580.5642 EPtot = -896503.2219 BOND = 10122.0205 ANGLE = 26076.6293 DIHED = 37854.7096 1-4 NB = 12587.5165 1-4 EEL = 163183.3226 VDWAALS = 88548.3363 EELEC = -1234875.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 58210.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702919.5611 EKtot = 194131.3649 EPtot = -897050.9260 BOND = 9932.6741 ANGLE = 26456.1878 DIHED = 37815.5831 1-4 NB = 12638.3434 1-4 EEL = 163029.9196 VDWAALS = 88371.7711 EELEC = -1235295.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 58211.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702919.7433 EKtot = 193796.5866 EPtot = -896716.3299 BOND = 9944.8584 ANGLE = 26228.3662 DIHED = 37981.4251 1-4 NB = 12640.1028 1-4 EEL = 163105.7028 VDWAALS = 87731.0698 EELEC = -1234347.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 58212.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702920.2880 EKtot = 193811.9594 EPtot = -896732.2474 BOND = 9942.7841 ANGLE = 26103.0579 DIHED = 37984.8376 1-4 NB = 12714.8429 1-4 EEL = 163258.9185 VDWAALS = 88603.9904 EELEC = -1235340.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 58213.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702917.5615 EKtot = 193919.0038 EPtot = -896836.5654 BOND = 9843.2245 ANGLE = 26374.5825 DIHED = 37999.1328 1-4 NB = 12595.1091 1-4 EEL = 163063.4293 VDWAALS = 88756.2418 EELEC = -1235468.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 58214.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702919.2648 EKtot = 193554.1233 EPtot = -896473.3880 BOND = 9864.5025 ANGLE = 26344.3474 DIHED = 37738.9448 1-4 NB = 12571.0588 1-4 EEL = 162991.4318 VDWAALS = 87165.9925 EELEC = -1233149.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 58215.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702921.9591 EKtot = 193990.9109 EPtot = -896912.8700 BOND = 9994.5867 ANGLE = 25996.6316 DIHED = 37929.8198 1-4 NB = 12650.0546 1-4 EEL = 163347.2808 VDWAALS = 87837.3765 EELEC = -1234668.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 58216.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702920.9485 EKtot = 193391.1977 EPtot = -896312.1461 BOND = 9987.5513 ANGLE = 26010.9737 DIHED = 37960.2289 1-4 NB = 12669.7633 1-4 EEL = 163315.5093 VDWAALS = 87351.2874 EELEC = -1233607.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 58217.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702913.5514 EKtot = 194097.5602 EPtot = -897011.1115 BOND = 9975.4390 ANGLE = 26379.6848 DIHED = 37916.2660 1-4 NB = 12609.1597 1-4 EEL = 162961.6092 VDWAALS = 88249.2782 EELEC = -1235102.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 58218.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702916.6273 EKtot = 193871.6072 EPtot = -896788.2345 BOND = 9931.0074 ANGLE = 26126.0567 DIHED = 37947.3111 1-4 NB = 12545.6974 1-4 EEL = 163053.9133 VDWAALS = 88052.5397 EELEC = -1234444.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 58219.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702919.5282 EKtot = 194030.7608 EPtot = -896950.2889 BOND = 9906.3889 ANGLE = 25922.8334 DIHED = 37897.9837 1-4 NB = 12668.5756 1-4 EEL = 163413.9493 VDWAALS = 87965.4957 EELEC = -1234725.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 58220.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702919.0642 EKtot = 193361.1197 EPtot = -896280.1838 BOND = 9910.0804 ANGLE = 25904.6435 DIHED = 37930.7909 1-4 NB = 12697.6530 1-4 EEL = 163366.5556 VDWAALS = 87836.0616 EELEC = -1233925.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 58221.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702914.2685 EKtot = 193443.7678 EPtot = -896358.0363 BOND = 10106.9902 ANGLE = 26089.9954 DIHED = 37833.4650 1-4 NB = 12553.4001 1-4 EEL = 163136.9083 VDWAALS = 86658.6464 EELEC = -1232737.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 58222.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702917.9563 EKtot = 193576.7693 EPtot = -896494.7256 BOND = 9885.1774 ANGLE = 25901.2362 DIHED = 37835.1509 1-4 NB = 12664.6910 1-4 EEL = 163420.3234 VDWAALS = 87976.8412 EELEC = -1234178.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 58223.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702914.2458 EKtot = 193706.4294 EPtot = -896620.6752 BOND = 9852.9348 ANGLE = 26137.1315 DIHED = 37946.5673 1-4 NB = 12652.3480 1-4 EEL = 163439.7799 VDWAALS = 87668.2753 EELEC = -1234317.7119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 58224.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702916.6533 EKtot = 193810.1289 EPtot = -896726.7822 BOND = 9890.7955 ANGLE = 26102.9274 DIHED = 37939.0064 1-4 NB = 12736.5808 1-4 EEL = 163250.3648 VDWAALS = 88082.3230 EELEC = -1234728.7802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 58225.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702918.1555 EKtot = 193651.6748 EPtot = -896569.8303 BOND = 9782.8457 ANGLE = 26140.8080 DIHED = 38015.3812 1-4 NB = 12676.8456 1-4 EEL = 163289.9095 VDWAALS = 87596.6381 EELEC = -1234072.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 58226.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702918.6824 EKtot = 193796.3096 EPtot = -896714.9921 BOND = 9883.3076 ANGLE = 26138.4346 DIHED = 37909.0876 1-4 NB = 12584.7137 1-4 EEL = 163216.3173 VDWAALS = 87510.6194 EELEC = -1233957.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 58227.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702923.5011 EKtot = 193836.4229 EPtot = -896759.9240 BOND = 9811.6203 ANGLE = 25893.6063 DIHED = 37983.3772 1-4 NB = 12706.1976 1-4 EEL = 163383.8683 VDWAALS = 86523.1651 EELEC = -1233061.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 58228.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702920.2182 EKtot = 193863.5087 EPtot = -896783.7269 BOND = 9908.4722 ANGLE = 26068.7148 DIHED = 37952.9281 1-4 NB = 12677.1089 1-4 EEL = 163209.5633 VDWAALS = 89087.1897 EELEC = -1235687.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 58229.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702919.9018 EKtot = 193795.0678 EPtot = -896714.9697 BOND = 9957.3162 ANGLE = 26360.1386 DIHED = 37867.6246 1-4 NB = 12629.6045 1-4 EEL = 163335.6787 VDWAALS = 87837.1975 EELEC = -1234702.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 58230.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702918.1941 EKtot = 193702.2644 EPtot = -896620.4585 BOND = 9929.0935 ANGLE = 26234.9751 DIHED = 37981.8724 1-4 NB = 12720.5192 1-4 EEL = 163426.6873 VDWAALS = 87590.6716 EELEC = -1234504.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 58231.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702921.5210 EKtot = 193451.1126 EPtot = -896372.6336 BOND = 9988.2747 ANGLE = 26177.2492 DIHED = 37944.9936 1-4 NB = 12639.2732 1-4 EEL = 163118.8925 VDWAALS = 87673.4190 EELEC = -1233914.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 58232.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702919.1852 EKtot = 193784.9208 EPtot = -896704.1060 BOND = 9874.9405 ANGLE = 26315.3766 DIHED = 37965.0693 1-4 NB = 12650.5084 1-4 EEL = 163059.1660 VDWAALS = 88209.5586 EELEC = -1234778.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 58233.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702920.2437 EKtot = 193432.5990 EPtot = -896352.8427 BOND = 9901.6399 ANGLE = 26324.0370 DIHED = 37934.7281 1-4 NB = 12563.5623 1-4 EEL = 163013.6708 VDWAALS = 87739.1200 EELEC = -1233829.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 58234.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702920.5125 EKtot = 193991.5888 EPtot = -896912.1013 BOND = 10002.6241 ANGLE = 26283.0170 DIHED = 37951.5690 1-4 NB = 12644.7658 1-4 EEL = 163247.1218 VDWAALS = 87235.5145 EELEC = -1234276.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 58235.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -702918.3740 EKtot = 192998.5725 EPtot = -895916.9465 BOND = 9920.3119 ANGLE = 26315.1570 DIHED = 38042.3867 1-4 NB = 12478.9709 1-4 EEL = 163140.7648 VDWAALS = 87688.0709 EELEC = -1233502.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 58236.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702917.3218 EKtot = 193863.6112 EPtot = -896780.9330 BOND = 9895.6216 ANGLE = 26066.3500 DIHED = 37933.4228 1-4 NB = 12581.1699 1-4 EEL = 163248.1056 VDWAALS = 88824.7593 EELEC = -1235330.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 58237.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702924.0016 EKtot = 193480.0040 EPtot = -896404.0057 BOND = 9875.7909 ANGLE = 26285.9592 DIHED = 37960.8013 1-4 NB = 12626.7370 1-4 EEL = 163209.8976 VDWAALS = 87697.3441 EELEC = -1234060.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 58238.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702922.8357 EKtot = 193785.3051 EPtot = -896708.1408 BOND = 10123.1950 ANGLE = 26353.0570 DIHED = 37945.4376 1-4 NB = 12608.4711 1-4 EEL = 163125.8906 VDWAALS = 87109.5917 EELEC = -1233973.7838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 58239.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702921.9272 EKtot = 194029.8413 EPtot = -896951.7685 BOND = 9897.1938 ANGLE = 26184.8902 DIHED = 37967.8682 1-4 NB = 12558.6757 1-4 EEL = 163251.4874 VDWAALS = 88152.1228 EELEC = -1234964.0067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 58240.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702920.9360 EKtot = 193760.2872 EPtot = -896681.2232 BOND = 9943.3306 ANGLE = 26351.7560 DIHED = 37913.1189 1-4 NB = 12637.0123 1-4 EEL = 163371.4853 VDWAALS = 87737.6477 EELEC = -1234635.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 58241.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702925.6857 EKtot = 194267.7897 EPtot = -897193.4755 BOND = 9799.8633 ANGLE = 26367.8235 DIHED = 37803.2416 1-4 NB = 12585.7302 1-4 EEL = 163336.0747 VDWAALS = 87594.6625 EELEC = -1234680.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 58242.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702918.3178 EKtot = 193447.7577 EPtot = -896366.0755 BOND = 10081.5472 ANGLE = 26226.3915 DIHED = 37848.7696 1-4 NB = 12675.1713 1-4 EEL = 163195.7580 VDWAALS = 88510.9114 EELEC = -1234904.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 58243.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702924.2482 EKtot = 194129.4580 EPtot = -897053.7062 BOND = 9952.8173 ANGLE = 26278.8936 DIHED = 37921.8635 1-4 NB = 12613.2202 1-4 EEL = 163340.4139 VDWAALS = 87348.7278 EELEC = -1234509.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 58244.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702921.6914 EKtot = 193820.1873 EPtot = -896741.8786 BOND = 9854.0593 ANGLE = 26455.0759 DIHED = 38040.3380 1-4 NB = 12590.2862 1-4 EEL = 163122.8323 VDWAALS = 88328.9038 EELEC = -1235133.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 58245.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702921.8391 EKtot = 193908.2247 EPtot = -896830.0639 BOND = 10034.5632 ANGLE = 26175.6091 DIHED = 37887.3122 1-4 NB = 12570.8041 1-4 EEL = 163055.2947 VDWAALS = 88037.5006 EELEC = -1234591.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 58246.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702919.7544 EKtot = 193382.8552 EPtot = -896302.6095 BOND = 9898.5181 ANGLE = 26209.5931 DIHED = 37908.1883 1-4 NB = 12680.0914 1-4 EEL = 163408.8878 VDWAALS = 87611.5552 EELEC = -1234019.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 58247.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702922.9929 EKtot = 194079.9584 EPtot = -897002.9513 BOND = 9940.2945 ANGLE = 26231.8989 DIHED = 37929.1859 1-4 NB = 12611.3726 1-4 EEL = 162903.0639 VDWAALS = 88286.6990 EELEC = -1234905.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 58248.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702921.5380 EKtot = 193500.7805 EPtot = -896422.3185 BOND = 9898.3632 ANGLE = 26309.2887 DIHED = 37960.6554 1-4 NB = 12598.5052 1-4 EEL = 163197.1418 VDWAALS = 87841.0495 EELEC = -1234227.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 58249.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702924.5974 EKtot = 193599.5010 EPtot = -896524.0984 BOND = 9895.2083 ANGLE = 26009.5077 DIHED = 37945.7314 1-4 NB = 12614.4146 1-4 EEL = 163186.2295 VDWAALS = 88006.7625 EELEC = -1234181.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 58250.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702919.0444 EKtot = 193595.8132 EPtot = -896514.8576 BOND = 10046.1683 ANGLE = 25948.1659 DIHED = 37898.3798 1-4 NB = 12596.0819 1-4 EEL = 163204.1581 VDWAALS = 88195.4728 EELEC = -1234403.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 58251.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702920.5701 EKtot = 194085.1541 EPtot = -897005.7242 BOND = 9959.6236 ANGLE = 26206.6510 DIHED = 38119.1868 1-4 NB = 12579.3383 1-4 EEL = 163263.8050 VDWAALS = 88814.5841 EELEC = -1235948.9130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 58252.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702918.8342 EKtot = 193598.3704 EPtot = -896517.2046 BOND = 9966.5794 ANGLE = 26304.9463 DIHED = 37999.3820 1-4 NB = 12544.7868 1-4 EEL = 163012.9370 VDWAALS = 88359.7437 EELEC = -1234705.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 58253.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702917.2961 EKtot = 193797.2441 EPtot = -896714.5403 BOND = 9831.3772 ANGLE = 26374.0459 DIHED = 37981.1901 1-4 NB = 12611.0915 1-4 EEL = 163277.8251 VDWAALS = 88251.2323 EELEC = -1235041.3024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 58254.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702921.0985 EKtot = 193972.4022 EPtot = -896893.5007 BOND = 9939.4922 ANGLE = 26220.3842 DIHED = 37938.1822 1-4 NB = 12582.5984 1-4 EEL = 163293.4339 VDWAALS = 87598.4918 EELEC = -1234466.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 58255.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702918.2712 EKtot = 193422.0338 EPtot = -896340.3050 BOND = 9878.0708 ANGLE = 26239.6515 DIHED = 37887.1902 1-4 NB = 12604.9906 1-4 EEL = 163219.4478 VDWAALS = 88112.2353 EELEC = -1234281.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 58256.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702918.9339 EKtot = 194069.9632 EPtot = -896988.8971 BOND = 9889.8981 ANGLE = 26126.8636 DIHED = 38004.2604 1-4 NB = 12586.0936 1-4 EEL = 163109.0047 VDWAALS = 88417.8423 EELEC = -1235122.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 58257.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702922.7116 EKtot = 194283.0041 EPtot = -897205.7156 BOND = 10012.7663 ANGLE = 25989.8835 DIHED = 37952.1459 1-4 NB = 12521.2962 1-4 EEL = 163101.9565 VDWAALS = 88748.0651 EELEC = -1235531.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 58258.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702919.4245 EKtot = 193617.1390 EPtot = -896536.5635 BOND = 9869.7078 ANGLE = 26203.3516 DIHED = 37922.7231 1-4 NB = 12555.2985 1-4 EEL = 163094.3472 VDWAALS = 87520.0930 EELEC = -1233702.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 58259.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702920.5584 EKtot = 193847.5557 EPtot = -896768.1142 BOND = 9807.5326 ANGLE = 26224.6327 DIHED = 37971.0427 1-4 NB = 12651.2852 1-4 EEL = 163279.0792 VDWAALS = 87602.6324 EELEC = -1234304.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 58260.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702921.5230 EKtot = 193939.0480 EPtot = -896860.5709 BOND = 9927.5752 ANGLE = 26137.2781 DIHED = 37863.2965 1-4 NB = 12606.9198 1-4 EEL = 163332.1273 VDWAALS = 88247.3037 EELEC = -1234975.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 58261.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702921.9463 EKtot = 193695.8592 EPtot = -896617.8055 BOND = 9787.5290 ANGLE = 26312.8106 DIHED = 37924.3964 1-4 NB = 12618.5658 1-4 EEL = 163274.6581 VDWAALS = 87817.1559 EELEC = -1234352.9213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 58262.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702919.5957 EKtot = 193646.4121 EPtot = -896566.0079 BOND = 9890.8410 ANGLE = 26158.6862 DIHED = 37998.4975 1-4 NB = 12568.6633 1-4 EEL = 163248.7570 VDWAALS = 88082.2224 EELEC = -1234513.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 58263.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702920.1902 EKtot = 193726.1442 EPtot = -896646.3343 BOND = 9886.7498 ANGLE = 26290.0570 DIHED = 37831.3406 1-4 NB = 12656.0137 1-4 EEL = 163293.0327 VDWAALS = 87216.4407 EELEC = -1233819.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 58264.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702924.3438 EKtot = 193989.4782 EPtot = -896913.8220 BOND = 9935.5959 ANGLE = 26180.8399 DIHED = 37973.4293 1-4 NB = 12681.7594 1-4 EEL = 163275.1099 VDWAALS = 87840.8863 EELEC = -1234801.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 58265.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702920.9828 EKtot = 193676.1430 EPtot = -896597.1258 BOND = 10013.3625 ANGLE = 26254.3138 DIHED = 38000.0345 1-4 NB = 12560.7706 1-4 EEL = 162970.5730 VDWAALS = 88363.2224 EELEC = -1234759.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 58266.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702921.1912 EKtot = 194042.5642 EPtot = -896963.7553 BOND = 10039.8482 ANGLE = 26314.3386 DIHED = 37924.8451 1-4 NB = 12504.0179 1-4 EEL = 163009.4062 VDWAALS = 88020.2449 EELEC = -1234776.4562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 58267.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702922.6985 EKtot = 193540.4093 EPtot = -896463.1077 BOND = 9987.8028 ANGLE = 26313.3610 DIHED = 37919.9148 1-4 NB = 12562.6598 1-4 EEL = 163207.0403 VDWAALS = 88254.8811 EELEC = -1234708.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 58268.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702922.7545 EKtot = 193645.4098 EPtot = -896568.1643 BOND = 9983.4183 ANGLE = 26148.4910 DIHED = 38046.6053 1-4 NB = 12663.7428 1-4 EEL = 163058.4493 VDWAALS = 88164.9152 EELEC = -1234633.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 58269.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702920.7113 EKtot = 193657.2549 EPtot = -896577.9662 BOND = 10067.9986 ANGLE = 26337.1157 DIHED = 37910.5743 1-4 NB = 12629.9088 1-4 EEL = 163159.5707 VDWAALS = 88080.2569 EELEC = -1234763.3912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 58270.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702921.5995 EKtot = 193717.5595 EPtot = -896639.1591 BOND = 9976.2977 ANGLE = 26212.2632 DIHED = 38040.0763 1-4 NB = 12627.9879 1-4 EEL = 163177.7438 VDWAALS = 87077.1304 EELEC = -1233750.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 58271.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702915.5210 EKtot = 193639.7352 EPtot = -896555.2563 BOND = 9933.0613 ANGLE = 26181.9856 DIHED = 37869.2855 1-4 NB = 12699.2253 1-4 EEL = 163336.8518 VDWAALS = 88253.4706 EELEC = -1234829.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 58272.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702920.6665 EKtot = 193837.1330 EPtot = -896757.7995 BOND = 9875.9258 ANGLE = 26249.5203 DIHED = 37962.1603 1-4 NB = 12625.0184 1-4 EEL = 162972.0046 VDWAALS = 88045.3094 EELEC = -1234487.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 58273.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702918.5023 EKtot = 193824.0645 EPtot = -896742.5668 BOND = 9972.8663 ANGLE = 26284.5359 DIHED = 37924.4667 1-4 NB = 12633.9239 1-4 EEL = 163270.0492 VDWAALS = 88197.3969 EELEC = -1235025.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 58274.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702920.2473 EKtot = 193714.6112 EPtot = -896634.8585 BOND = 9879.1505 ANGLE = 26273.4835 DIHED = 37964.0196 1-4 NB = 12652.1954 1-4 EEL = 163194.4540 VDWAALS = 87578.3795 EELEC = -1234176.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 58275.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702918.8786 EKtot = 193612.7337 EPtot = -896531.6123 BOND = 10044.1710 ANGLE = 26432.7272 DIHED = 37946.3779 1-4 NB = 12613.8793 1-4 EEL = 162877.4708 VDWAALS = 87848.2132 EELEC = -1234294.4518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 58276.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702917.6353 EKtot = 193568.7082 EPtot = -896486.3436 BOND = 9917.2783 ANGLE = 26416.1046 DIHED = 37964.9843 1-4 NB = 12665.9844 1-4 EEL = 163367.3474 VDWAALS = 88241.9028 EELEC = -1235059.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 58277.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702920.5869 EKtot = 193652.4984 EPtot = -896573.0853 BOND = 9866.5892 ANGLE = 26152.8784 DIHED = 38003.0136 1-4 NB = 12711.4174 1-4 EEL = 163337.4181 VDWAALS = 88172.0385 EELEC = -1234816.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 58278.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702919.5823 EKtot = 194270.4064 EPtot = -897189.9887 BOND = 9898.7191 ANGLE = 26437.0000 DIHED = 37875.4884 1-4 NB = 12657.2718 1-4 EEL = 163325.7935 VDWAALS = 88372.8186 EELEC = -1235757.0802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 58279.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702926.5764 EKtot = 193751.9035 EPtot = -896678.4799 BOND = 9942.5897 ANGLE = 26157.0372 DIHED = 37955.3974 1-4 NB = 12632.2041 1-4 EEL = 163183.0566 VDWAALS = 88061.9377 EELEC = -1234610.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 58280.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702920.1653 EKtot = 193777.2902 EPtot = -896697.4555 BOND = 10111.2715 ANGLE = 26207.7373 DIHED = 37996.7975 1-4 NB = 12563.3973 1-4 EEL = 163377.3712 VDWAALS = 87774.3090 EELEC = -1234728.3392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 58281.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702916.7543 EKtot = 193681.6866 EPtot = -896598.4409 BOND = 10017.7471 ANGLE = 26345.8227 DIHED = 37876.4886 1-4 NB = 12566.6465 1-4 EEL = 163112.8921 VDWAALS = 87824.4273 EELEC = -1234342.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 58282.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702918.6684 EKtot = 193841.1982 EPtot = -896759.8666 BOND = 9951.6800 ANGLE = 26309.4589 DIHED = 37961.4100 1-4 NB = 12604.8462 1-4 EEL = 163247.7852 VDWAALS = 87191.3620 EELEC = -1234026.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 58283.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702921.2151 EKtot = 193903.6726 EPtot = -896824.8877 BOND = 9868.6297 ANGLE = 26175.3889 DIHED = 38088.9219 1-4 NB = 12627.4769 1-4 EEL = 163120.3286 VDWAALS = 87936.8874 EELEC = -1234642.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 58284.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702923.9533 EKtot = 194202.4800 EPtot = -897126.4332 BOND = 10086.6008 ANGLE = 26212.8976 DIHED = 38014.7449 1-4 NB = 12660.5310 1-4 EEL = 163090.4396 VDWAALS = 87087.7403 EELEC = -1234279.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 58285.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702921.7165 EKtot = 193926.0771 EPtot = -896847.7937 BOND = 9907.2339 ANGLE = 26355.4384 DIHED = 38062.1743 1-4 NB = 12616.4067 1-4 EEL = 163096.3534 VDWAALS = 88457.4276 EELEC = -1235342.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 58286.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702918.1025 EKtot = 193866.3844 EPtot = -896784.4869 BOND = 9795.4869 ANGLE = 26206.2856 DIHED = 37895.7020 1-4 NB = 12662.5534 1-4 EEL = 163481.7773 VDWAALS = 87860.4364 EELEC = -1234686.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 58287.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702916.8469 EKtot = 193483.7615 EPtot = -896400.6084 BOND = 10086.3127 ANGLE = 26424.4383 DIHED = 37904.7640 1-4 NB = 12607.0530 1-4 EEL = 163105.5526 VDWAALS = 87387.8829 EELEC = -1233916.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 58288.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702918.2248 EKtot = 193615.5089 EPtot = -896533.7338 BOND = 9961.7262 ANGLE = 26558.6622 DIHED = 37854.3900 1-4 NB = 12591.5759 1-4 EEL = 163123.3465 VDWAALS = 88154.9361 EELEC = -1234778.3707 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) = 58289.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702919.8139 EKtot = 193614.5447 EPtot = -896534.3586 BOND = 9804.9138 ANGLE = 26230.0599 DIHED = 37908.5575 1-4 NB = 12661.0467 1-4 EEL = 163405.2131 VDWAALS = 88515.7879 EELEC = -1235059.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 58290.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702920.0882 EKtot = 193684.4932 EPtot = -896604.5815 BOND = 9922.9461 ANGLE = 26245.4491 DIHED = 38000.1881 1-4 NB = 12519.8122 1-4 EEL = 163064.0494 VDWAALS = 88040.5701 EELEC = -1234397.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 58291.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702923.7242 EKtot = 194042.5351 EPtot = -896966.2593 BOND = 9811.5079 ANGLE = 26219.0126 DIHED = 37987.2861 1-4 NB = 12598.8874 1-4 EEL = 163115.9834 VDWAALS = 87568.6425 EELEC = -1234267.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 58292.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702916.0753 EKtot = 193329.4398 EPtot = -896245.5150 BOND = 10081.7741 ANGLE = 26344.7937 DIHED = 38026.0315 1-4 NB = 12559.8246 1-4 EEL = 163176.2229 VDWAALS = 88217.9566 EELEC = -1234652.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 58293.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702916.1711 EKtot = 193643.2611 EPtot = -896559.4322 BOND = 10043.4021 ANGLE = 26314.3534 DIHED = 37840.1264 1-4 NB = 12599.4839 1-4 EEL = 163091.4371 VDWAALS = 87361.8114 EELEC = -1233810.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 58294.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -702919.5796 EKtot = 194322.0231 EPtot = -897241.6026 BOND = 9901.0162 ANGLE = 26341.8410 DIHED = 38041.6038 1-4 NB = 12673.4425 1-4 EEL = 163359.6892 VDWAALS = 88028.5158 EELEC = -1235587.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 58295.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702917.1284 EKtot = 193843.5460 EPtot = -896760.6744 BOND = 9987.8444 ANGLE = 26272.8470 DIHED = 37904.1471 1-4 NB = 12585.6817 1-4 EEL = 163442.1360 VDWAALS = 87957.7742 EELEC = -1234911.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 58296.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702914.5635 EKtot = 193236.0621 EPtot = -896150.6256 BOND = 9897.7298 ANGLE = 26396.3126 DIHED = 38043.0215 1-4 NB = 12616.4935 1-4 EEL = 163275.0442 VDWAALS = 87601.6414 EELEC = -1233980.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 58297.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702919.3343 EKtot = 193592.3238 EPtot = -896511.6581 BOND = 9888.9130 ANGLE = 26159.5958 DIHED = 38016.1645 1-4 NB = 12718.8698 1-4 EEL = 163328.5349 VDWAALS = 87968.9397 EELEC = -1234592.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 58298.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702918.2867 EKtot = 193607.3329 EPtot = -896525.6197 BOND = 9950.5948 ANGLE = 26182.8994 DIHED = 38021.4814 1-4 NB = 12702.0921 1-4 EEL = 163216.2413 VDWAALS = 87645.0460 EELEC = -1234243.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 58299.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702922.5812 EKtot = 193885.2359 EPtot = -896807.8170 BOND = 10028.7813 ANGLE = 26147.3166 DIHED = 37911.5584 1-4 NB = 12618.7324 1-4 EEL = 163431.4162 VDWAALS = 87398.3708 EELEC = -1234343.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 58300.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702924.2690 EKtot = 194056.4034 EPtot = -896980.6724 BOND = 9960.3903 ANGLE = 26328.2926 DIHED = 37951.8185 1-4 NB = 12509.0724 1-4 EEL = 163075.5938 VDWAALS = 88119.5201 EELEC = -1234925.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8816E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 58300.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702921.8945 EKtot = 193771.9501 EPtot = -896693.8446 BOND = 9931.6808 ANGLE = 26270.9830 DIHED = 37963.6569 1-4 NB = 12619.2844 1-4 EEL = 163168.3837 VDWAALS = 88001.5585 EELEC = -1234649.3919 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) = 58300.000 TEMP(K) = 0.41 PRESS = 0.0 Etot = 2.7614 EKtot = 263.2179 EPtot = 264.0093 BOND = 81.5115 ANGLE = 121.3143 DIHED = 68.5758 1-4 NB = 49.9506 1-4 EEL = 126.7609 VDWAALS = 450.4305 EELEC = 564.2507 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.1322 Ewald error estimate: 0.2862E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 16276.51 21.02 | Nonbond 57829.33 74.68 | Bond 25.15 0.03 | Angle 183.46 0.24 | Dihedral 877.61 1.13 | Shake 1004.53 1.30 | RunMD 1242.83 1.60 | Other 1.51 0.00 | ------------------------------ | Total 77440.92 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2815.60 3.64 | Build List 2653.16 3.43 | --------------------------------- | Total 5468.76 7.06 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 38133.79 49.24 | Exclude Masked 789.34 1.02 | Other 2313.54 2.99 | --------------------------------- | Total 41236.67 53.25 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 679.68 0.88 | Grid Charges 830.63 1.07 | Scalar Sum 3199.68 4.13 | Gradient Sum 1337.59 1.73 | FFT 4914.21 6.35 | --------------------------------- | Total 10961.79 14.16 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.22 0.19 | Image Reassign 17.16 0.02 | FFT Reassign 0.14 0.00 | ------------------------------------ | Total 161.53 0.21 | Master Setup CPU time: 2.72 seconds | Master NonSetup CPU time: 80433.93 seconds | Master Total CPU time: 80436.65 seconds 22.34 hours | Master Setup wall time: 3 seconds | Master NonSetup wall time: 80546 seconds | Master Total wall time: 80549 seconds 22.37 hours