------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 07/09/2008 at 22:07:24 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod54.out | INPCRD: 128_1XCK_hepta_MGATP_prod53.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod54.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod54.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 = 54300.000 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) = 54301.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702945.0991 EKtot = 193929.8542 EPtot = -896874.9534 BOND = 9945.9754 ANGLE = 26150.8328 DIHED = 37920.5164 1-4 NB = 12613.0407 1-4 EEL = 163350.1385 VDWAALS = 88365.2086 EELEC = -1235220.6658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 54302.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702941.6654 EKtot = 193590.6552 EPtot = -896532.3206 BOND = 9923.9304 ANGLE = 26319.7897 DIHED = 37976.7214 1-4 NB = 12577.8460 1-4 EEL = 163275.8679 VDWAALS = 87628.2903 EELEC = -1234234.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 54303.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702948.8727 EKtot = 194031.4362 EPtot = -896980.3089 BOND = 9870.2435 ANGLE = 26159.0329 DIHED = 38002.1166 1-4 NB = 12701.2982 1-4 EEL = 163247.2284 VDWAALS = 88199.8593 EELEC = -1235160.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 54304.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702943.9785 EKtot = 193954.6291 EPtot = -896898.6076 BOND = 9998.2319 ANGLE = 26124.9729 DIHED = 37887.4202 1-4 NB = 12618.6793 1-4 EEL = 163157.3211 VDWAALS = 87889.5031 EELEC = -1234574.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 54305.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702942.4149 EKtot = 193464.8139 EPtot = -896407.2287 BOND = 9861.3355 ANGLE = 26127.2082 DIHED = 38021.3308 1-4 NB = 12681.5698 1-4 EEL = 163334.1372 VDWAALS = 88381.8548 EELEC = -1234814.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 54306.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -702949.4550 EKtot = 194336.2530 EPtot = -897285.7080 BOND = 9901.2544 ANGLE = 26181.7892 DIHED = 38030.2528 1-4 NB = 12603.8045 1-4 EEL = 163124.2128 VDWAALS = 88573.1093 EELEC = -1235700.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 54307.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702942.2198 EKtot = 193402.7226 EPtot = -896344.9424 BOND = 9946.1254 ANGLE = 26191.2462 DIHED = 37883.7166 1-4 NB = 12590.0818 1-4 EEL = 163325.0043 VDWAALS = 87794.4061 EELEC = -1234075.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 54308.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702938.6314 EKtot = 193234.5014 EPtot = -896173.1328 BOND = 9887.1179 ANGLE = 26332.7413 DIHED = 37948.2709 1-4 NB = 12699.6943 1-4 EEL = 163267.5206 VDWAALS = 88013.8422 EELEC = -1234322.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 54309.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702943.1122 EKtot = 193429.5710 EPtot = -896372.6832 BOND = 10016.0231 ANGLE = 26193.0943 DIHED = 37828.6314 1-4 NB = 12696.2065 1-4 EEL = 163238.5799 VDWAALS = 88023.0406 EELEC = -1234368.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 54310.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702940.9948 EKtot = 193919.6726 EPtot = -896860.6674 BOND = 9923.3606 ANGLE = 26359.1625 DIHED = 37907.7213 1-4 NB = 12482.1342 1-4 EEL = 163127.3415 VDWAALS = 89205.5760 EELEC = -1235865.9635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 54311.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702943.8280 EKtot = 194024.2714 EPtot = -896968.0994 BOND = 9882.6023 ANGLE = 26112.8228 DIHED = 37986.9013 1-4 NB = 12725.3155 1-4 EEL = 163296.4827 VDWAALS = 88625.3790 EELEC = -1235597.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 54312.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702944.6250 EKtot = 194222.8696 EPtot = -897167.4946 BOND = 9936.2431 ANGLE = 26202.9647 DIHED = 37899.5372 1-4 NB = 12562.6503 1-4 EEL = 162971.4500 VDWAALS = 87999.5873 EELEC = -1234739.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 54313.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702942.3508 EKtot = 193714.2113 EPtot = -896656.5621 BOND = 9856.1618 ANGLE = 26226.2940 DIHED = 37895.9863 1-4 NB = 12673.3272 1-4 EEL = 163301.4217 VDWAALS = 87936.7484 EELEC = -1234546.5015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 54314.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702940.5875 EKtot = 193991.9108 EPtot = -896932.4983 BOND = 9784.9632 ANGLE = 26449.9402 DIHED = 37915.4687 1-4 NB = 12600.5400 1-4 EEL = 163311.6357 VDWAALS = 87688.3677 EELEC = -1234683.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 54315.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702939.6914 EKtot = 193652.1630 EPtot = -896591.8545 BOND = 9886.2140 ANGLE = 26455.1733 DIHED = 37977.9779 1-4 NB = 12582.3236 1-4 EEL = 163164.3611 VDWAALS = 88340.1821 EELEC = -1234998.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 54316.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702941.9322 EKtot = 193592.3258 EPtot = -896534.2580 BOND = 9784.6647 ANGLE = 26443.8691 DIHED = 38014.0615 1-4 NB = 12667.8366 1-4 EEL = 163097.3668 VDWAALS = 88564.6177 EELEC = -1235106.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 54317.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702942.4325 EKtot = 193299.2611 EPtot = -896241.6936 BOND = 9897.5043 ANGLE = 26309.9135 DIHED = 37826.8225 1-4 NB = 12703.7840 1-4 EEL = 163268.1044 VDWAALS = 87520.5893 EELEC = -1233768.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 54318.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702940.9799 EKtot = 193345.4520 EPtot = -896286.4319 BOND = 9980.9370 ANGLE = 26434.2099 DIHED = 37907.1217 1-4 NB = 12663.2393 1-4 EEL = 163206.7613 VDWAALS = 88641.3990 EELEC = -1235120.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 54319.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702939.8046 EKtot = 193488.8098 EPtot = -896428.6145 BOND = 9983.3187 ANGLE = 26305.2851 DIHED = 37972.8920 1-4 NB = 12534.6298 1-4 EEL = 163236.5014 VDWAALS = 87766.9771 EELEC = -1234228.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 54320.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702941.8512 EKtot = 193753.0205 EPtot = -896694.8717 BOND = 9945.9680 ANGLE = 26415.1301 DIHED = 37949.8135 1-4 NB = 12625.8221 1-4 EEL = 163324.6433 VDWAALS = 88254.3880 EELEC = -1235210.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 54321.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702945.1113 EKtot = 193839.8002 EPtot = -896784.9115 BOND = 9863.7089 ANGLE = 26267.9636 DIHED = 38024.8359 1-4 NB = 12634.4346 1-4 EEL = 163254.9031 VDWAALS = 87001.8458 EELEC = -1233832.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 54322.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702946.6317 EKtot = 193607.6874 EPtot = -896554.3191 BOND = 9929.3717 ANGLE = 26294.1330 DIHED = 37929.4147 1-4 NB = 12627.6129 1-4 EEL = 163139.7996 VDWAALS = 87815.5787 EELEC = -1234290.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 54323.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702947.2465 EKtot = 194041.5616 EPtot = -896988.8081 BOND = 9862.3307 ANGLE = 26312.4224 DIHED = 37981.0066 1-4 NB = 12612.1295 1-4 EEL = 163325.3410 VDWAALS = 88475.5475 EELEC = -1235557.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 54324.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702942.3461 EKtot = 193797.4053 EPtot = -896739.7514 BOND = 10003.2995 ANGLE = 26268.2274 DIHED = 37883.5340 1-4 NB = 12596.0884 1-4 EEL = 163137.9152 VDWAALS = 87472.8199 EELEC = -1234101.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 54325.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702945.7345 EKtot = 193768.4015 EPtot = -896714.1361 BOND = 9779.5616 ANGLE = 26362.2924 DIHED = 37992.6861 1-4 NB = 12673.7376 1-4 EEL = 163008.7564 VDWAALS = 88471.8938 EELEC = -1235003.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 54326.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702945.2591 EKtot = 193787.6703 EPtot = -896732.9294 BOND = 9902.6615 ANGLE = 26361.5048 DIHED = 37876.3753 1-4 NB = 12671.8052 1-4 EEL = 163322.0796 VDWAALS = 87621.3775 EELEC = -1234488.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 54327.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702944.5722 EKtot = 193809.3446 EPtot = -896753.9168 BOND = 9955.4292 ANGLE = 26182.8841 DIHED = 37965.9395 1-4 NB = 12636.0272 1-4 EEL = 163087.3615 VDWAALS = 88056.8197 EELEC = -1234638.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 54328.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -702940.8433 EKtot = 194401.6929 EPtot = -897342.5363 BOND = 9892.2692 ANGLE = 26264.1544 DIHED = 37928.7397 1-4 NB = 12558.7028 1-4 EEL = 163103.2193 VDWAALS = 88409.8535 EELEC = -1235499.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 54329.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702945.1656 EKtot = 193956.4509 EPtot = -896901.6164 BOND = 9981.7483 ANGLE = 26161.3623 DIHED = 37878.3088 1-4 NB = 12613.4262 1-4 EEL = 163206.0910 VDWAALS = 88070.4408 EELEC = -1234812.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 54330.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702946.1175 EKtot = 193701.3779 EPtot = -896647.4954 BOND = 9978.7018 ANGLE = 26163.1410 DIHED = 37845.5360 1-4 NB = 12634.3075 1-4 EEL = 163399.5459 VDWAALS = 87682.3935 EELEC = -1234351.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 54331.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702945.5441 EKtot = 193959.0614 EPtot = -896904.6054 BOND = 9881.5717 ANGLE = 26472.3901 DIHED = 38021.3307 1-4 NB = 12559.9799 1-4 EEL = 163085.1035 VDWAALS = 87963.4891 EELEC = -1234888.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 54332.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702945.8136 EKtot = 193894.6109 EPtot = -896840.4245 BOND = 10001.1788 ANGLE = 26406.7421 DIHED = 38032.3432 1-4 NB = 12602.5920 1-4 EEL = 163122.1021 VDWAALS = 88837.4678 EELEC = -1235842.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 54333.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702942.8807 EKtot = 194233.4385 EPtot = -897176.3192 BOND = 9952.2383 ANGLE = 26157.4772 DIHED = 37964.3399 1-4 NB = 12675.5104 1-4 EEL = 163319.1305 VDWAALS = 88637.1341 EELEC = -1235882.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 54334.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702949.1249 EKtot = 193660.5503 EPtot = -896609.6752 BOND = 10036.0601 ANGLE = 26176.2541 DIHED = 38053.2080 1-4 NB = 12659.4342 1-4 EEL = 163011.0356 VDWAALS = 87696.8580 EELEC = -1234242.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 54335.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702939.5623 EKtot = 193780.0979 EPtot = -896719.6602 BOND = 9954.2029 ANGLE = 26328.7836 DIHED = 37938.5534 1-4 NB = 12560.0922 1-4 EEL = 163178.8339 VDWAALS = 87313.4089 EELEC = -1233993.5352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 54336.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702946.0605 EKtot = 193716.7800 EPtot = -896662.8405 BOND = 9888.5798 ANGLE = 26049.6110 DIHED = 37942.0925 1-4 NB = 12655.0419 1-4 EEL = 163333.4456 VDWAALS = 88999.5983 EELEC = -1235531.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 54337.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702942.0898 EKtot = 193553.4411 EPtot = -896495.5310 BOND = 9968.2313 ANGLE = 26300.5753 DIHED = 37926.8118 1-4 NB = 12690.1341 1-4 EEL = 163264.1474 VDWAALS = 88033.0469 EELEC = -1234678.4778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 54338.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702941.4073 EKtot = 193593.8984 EPtot = -896535.3057 BOND = 9844.9680 ANGLE = 26332.1764 DIHED = 37946.5167 1-4 NB = 12579.6935 1-4 EEL = 163065.3012 VDWAALS = 87784.2199 EELEC = -1234088.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 54339.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -702944.5206 EKtot = 194325.4481 EPtot = -897269.9687 BOND = 9931.1983 ANGLE = 26139.7557 DIHED = 37901.7114 1-4 NB = 12651.9588 1-4 EEL = 163082.1471 VDWAALS = 88496.0344 EELEC = -1235472.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 54340.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702943.0835 EKtot = 193769.2580 EPtot = -896712.3415 BOND = 9967.4572 ANGLE = 26258.0974 DIHED = 37917.9861 1-4 NB = 12691.9510 1-4 EEL = 163211.9538 VDWAALS = 87864.7263 EELEC = -1234624.5132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 54341.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702947.0241 EKtot = 193596.8779 EPtot = -896543.9019 BOND = 9936.7161 ANGLE = 26275.9615 DIHED = 37930.8411 1-4 NB = 12680.5607 1-4 EEL = 162976.8033 VDWAALS = 88013.1834 EELEC = -1234357.9681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 54342.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702947.3074 EKtot = 193391.3329 EPtot = -896338.6403 BOND = 9944.3312 ANGLE = 26452.8188 DIHED = 38006.5883 1-4 NB = 12539.3866 1-4 EEL = 163022.4700 VDWAALS = 87933.1138 EELEC = -1234237.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 54343.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702945.4564 EKtot = 193471.4440 EPtot = -896416.9004 BOND = 9940.3541 ANGLE = 26304.3815 DIHED = 37997.1909 1-4 NB = 12554.2321 1-4 EEL = 163079.3545 VDWAALS = 88180.0943 EELEC = -1234472.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 54344.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702941.8470 EKtot = 193846.0208 EPtot = -896787.8678 BOND = 9677.3571 ANGLE = 26414.9585 DIHED = 37879.8662 1-4 NB = 12686.2029 1-4 EEL = 163277.1078 VDWAALS = 88932.1423 EELEC = -1235655.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 54345.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702944.6492 EKtot = 193715.8047 EPtot = -896660.4539 BOND = 9807.4362 ANGLE = 26426.9785 DIHED = 37946.6058 1-4 NB = 12651.3825 1-4 EEL = 163277.6847 VDWAALS = 87168.4539 EELEC = -1233938.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 54346.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702945.9799 EKtot = 193461.8661 EPtot = -896407.8460 BOND = 9884.2381 ANGLE = 26343.5179 DIHED = 38034.3179 1-4 NB = 12673.6591 1-4 EEL = 163048.9635 VDWAALS = 87578.0090 EELEC = -1233970.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 54347.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702947.3029 EKtot = 193917.2571 EPtot = -896864.5600 BOND = 10069.6455 ANGLE = 26215.4007 DIHED = 37917.5235 1-4 NB = 12649.5713 1-4 EEL = 163131.6103 VDWAALS = 88252.5491 EELEC = -1235100.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 54348.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702947.0420 EKtot = 193850.9632 EPtot = -896798.0051 BOND = 9814.5708 ANGLE = 26399.1025 DIHED = 37980.4829 1-4 NB = 12665.8982 1-4 EEL = 163370.0129 VDWAALS = 88304.3092 EELEC = -1235332.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 54349.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702941.2394 EKtot = 193467.8435 EPtot = -896409.0829 BOND = 10034.4485 ANGLE = 26507.0966 DIHED = 37958.7390 1-4 NB = 12615.4840 1-4 EEL = 163121.6057 VDWAALS = 88264.1233 EELEC = -1234910.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 54350.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702945.3911 EKtot = 193642.4300 EPtot = -896587.8211 BOND = 9955.2247 ANGLE = 26519.3353 DIHED = 37984.4511 1-4 NB = 12605.0221 1-4 EEL = 163055.5998 VDWAALS = 88163.7983 EELEC = -1234871.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 54351.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702945.9889 EKtot = 193866.8429 EPtot = -896812.8318 BOND = 10044.4187 ANGLE = 26318.1576 DIHED = 37968.1097 1-4 NB = 12593.4668 1-4 EEL = 163192.5204 VDWAALS = 88417.4037 EELEC = -1235346.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 54352.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -702943.1861 EKtot = 193104.4845 EPtot = -896047.6706 BOND = 10040.1062 ANGLE = 26415.2817 DIHED = 38005.8445 1-4 NB = 12630.8330 1-4 EEL = 163213.6839 VDWAALS = 87877.7263 EELEC = -1234231.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 54353.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702944.3530 EKtot = 193628.4029 EPtot = -896572.7559 BOND = 9988.6905 ANGLE = 26507.0739 DIHED = 38064.3111 1-4 NB = 12592.4020 1-4 EEL = 163139.1151 VDWAALS = 88637.0672 EELEC = -1235501.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 54354.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702945.2335 EKtot = 193790.9970 EPtot = -896736.2305 BOND = 9977.6412 ANGLE = 26382.0755 DIHED = 37983.4180 1-4 NB = 12545.6267 1-4 EEL = 163165.7937 VDWAALS = 87939.4341 EELEC = -1234730.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 54355.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702944.6688 EKtot = 194053.0525 EPtot = -896997.7213 BOND = 9995.6968 ANGLE = 26155.2139 DIHED = 37965.7032 1-4 NB = 12662.8069 1-4 EEL = 163237.1306 VDWAALS = 87812.8114 EELEC = -1234827.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 54356.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702945.2411 EKtot = 193522.6169 EPtot = -896467.8580 BOND = 10024.1836 ANGLE = 26266.0188 DIHED = 37946.0281 1-4 NB = 12582.6976 1-4 EEL = 163312.8746 VDWAALS = 88578.2492 EELEC = -1235177.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 54357.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702943.5776 EKtot = 193586.2018 EPtot = -896529.7794 BOND = 10041.6239 ANGLE = 26220.5343 DIHED = 37891.1259 1-4 NB = 12607.3462 1-4 EEL = 163196.7080 VDWAALS = 88368.5024 EELEC = -1234855.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 54358.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702945.8768 EKtot = 193978.5121 EPtot = -896924.3888 BOND = 9944.1911 ANGLE = 26162.3816 DIHED = 37879.4705 1-4 NB = 12699.2547 1-4 EEL = 163392.6614 VDWAALS = 87959.5476 EELEC = -1234961.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 54359.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702948.1350 EKtot = 193859.7734 EPtot = -896807.9085 BOND = 9895.0581 ANGLE = 26277.5069 DIHED = 37991.8030 1-4 NB = 12547.4012 1-4 EEL = 162846.7355 VDWAALS = 88022.4277 EELEC = -1234388.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 54360.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702940.3640 EKtot = 193730.9569 EPtot = -896671.3209 BOND = 9935.7153 ANGLE = 26513.1156 DIHED = 37922.6618 1-4 NB = 12660.1251 1-4 EEL = 163113.4384 VDWAALS = 87836.9292 EELEC = -1234653.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 54361.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702939.3450 EKtot = 193795.4835 EPtot = -896734.8285 BOND = 10070.1330 ANGLE = 26400.1191 DIHED = 37833.6905 1-4 NB = 12621.1942 1-4 EEL = 163381.4139 VDWAALS = 88381.4911 EELEC = -1235422.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 54362.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702945.6861 EKtot = 193824.6099 EPtot = -896770.2960 BOND = 9935.2541 ANGLE = 26481.4005 DIHED = 38033.2264 1-4 NB = 12603.7339 1-4 EEL = 163166.8056 VDWAALS = 88831.0704 EELEC = -1235821.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 54363.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702944.8922 EKtot = 193941.4898 EPtot = -896886.3820 BOND = 9848.9672 ANGLE = 26489.2992 DIHED = 37982.7783 1-4 NB = 12630.1427 1-4 EEL = 163175.3559 VDWAALS = 88420.4030 EELEC = -1235433.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 54364.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702942.7090 EKtot = 194057.7063 EPtot = -897000.4152 BOND = 9774.0168 ANGLE = 26465.5770 DIHED = 37925.7393 1-4 NB = 12626.3078 1-4 EEL = 163146.2334 VDWAALS = 87887.4963 EELEC = -1234825.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 54365.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702943.0482 EKtot = 193963.5073 EPtot = -896906.5555 BOND = 9934.3239 ANGLE = 26274.0976 DIHED = 37831.8500 1-4 NB = 12651.0781 1-4 EEL = 163147.1005 VDWAALS = 87362.8518 EELEC = -1234107.8574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 54366.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702945.7807 EKtot = 193714.7865 EPtot = -896660.5672 BOND = 10005.9249 ANGLE = 26276.0823 DIHED = 38067.6680 1-4 NB = 12669.5490 1-4 EEL = 163318.8494 VDWAALS = 87780.9275 EELEC = -1234779.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 54367.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702945.6776 EKtot = 193814.5277 EPtot = -896760.2053 BOND = 9989.7542 ANGLE = 26330.7157 DIHED = 37935.9658 1-4 NB = 12584.2709 1-4 EEL = 163045.0242 VDWAALS = 88776.4315 EELEC = -1235422.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 54368.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702949.8684 EKtot = 193666.3384 EPtot = -896616.2068 BOND = 9811.9674 ANGLE = 26318.3581 DIHED = 37952.5908 1-4 NB = 12671.6222 1-4 EEL = 163140.3863 VDWAALS = 88447.9947 EELEC = -1234959.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 54369.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702945.1820 EKtot = 193420.7305 EPtot = -896365.9125 BOND = 9980.6421 ANGLE = 26446.0363 DIHED = 37896.5736 1-4 NB = 12613.7001 1-4 EEL = 163176.0436 VDWAALS = 89366.0277 EELEC = -1235844.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 54370.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702939.3220 EKtot = 193569.2459 EPtot = -896508.5679 BOND = 10050.8023 ANGLE = 26417.7419 DIHED = 37955.5562 1-4 NB = 12647.8607 1-4 EEL = 162951.5351 VDWAALS = 87923.3700 EELEC = -1234455.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 54371.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702944.1892 EKtot = 193442.4697 EPtot = -896386.6588 BOND = 9835.5834 ANGLE = 26496.9378 DIHED = 37949.9599 1-4 NB = 12624.0883 1-4 EEL = 163045.1487 VDWAALS = 87657.8487 EELEC = -1233996.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 54372.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702943.5919 EKtot = 193689.7154 EPtot = -896633.3074 BOND = 9883.0048 ANGLE = 26208.4237 DIHED = 38047.9574 1-4 NB = 12660.7341 1-4 EEL = 163316.4468 VDWAALS = 87379.6704 EELEC = -1234129.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 54373.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702947.3140 EKtot = 193907.3178 EPtot = -896854.6318 BOND = 10041.3334 ANGLE = 26249.0181 DIHED = 37979.2044 1-4 NB = 12585.3871 1-4 EEL = 163179.4386 VDWAALS = 89191.1818 EELEC = -1236080.1952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 54374.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702942.8362 EKtot = 193531.9547 EPtot = -896474.7909 BOND = 10030.4532 ANGLE = 26263.3767 DIHED = 37938.7886 1-4 NB = 12590.0748 1-4 EEL = 163106.8058 VDWAALS = 88500.3908 EELEC = -1234904.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 54375.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702941.1133 EKtot = 194162.5107 EPtot = -897103.6240 BOND = 9905.8374 ANGLE = 26311.8668 DIHED = 37945.5450 1-4 NB = 12624.8290 1-4 EEL = 163056.7148 VDWAALS = 88278.8538 EELEC = -1235227.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 54376.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702942.1853 EKtot = 193632.4955 EPtot = -896574.6808 BOND = 9974.4676 ANGLE = 26276.9686 DIHED = 37962.9740 1-4 NB = 12583.7452 1-4 EEL = 163106.7183 VDWAALS = 87793.4763 EELEC = -1234273.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 54377.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702945.3507 EKtot = 194358.5812 EPtot = -897303.9319 BOND = 9748.3253 ANGLE = 26249.1407 DIHED = 37902.3809 1-4 NB = 12614.2180 1-4 EEL = 163246.5851 VDWAALS = 87795.1846 EELEC = -1234859.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 54378.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702940.8599 EKtot = 193486.1384 EPtot = -896426.9983 BOND = 9937.3961 ANGLE = 26470.8279 DIHED = 38044.9956 1-4 NB = 12643.6921 1-4 EEL = 163168.0403 VDWAALS = 87831.4384 EELEC = -1234523.3887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 54379.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702943.9225 EKtot = 193475.0897 EPtot = -896419.0121 BOND = 9890.6504 ANGLE = 26056.2573 DIHED = 37841.5010 1-4 NB = 12637.2784 1-4 EEL = 163066.1071 VDWAALS = 88479.8754 EELEC = -1234390.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 54380.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702943.5248 EKtot = 193520.2637 EPtot = -896463.7884 BOND = 9941.6280 ANGLE = 26314.7925 DIHED = 37953.7554 1-4 NB = 12575.6267 1-4 EEL = 163115.6016 VDWAALS = 88194.0208 EELEC = -1234559.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 54381.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702945.6325 EKtot = 193943.0633 EPtot = -896888.6959 BOND = 9891.0425 ANGLE = 26324.2636 DIHED = 37884.8067 1-4 NB = 12609.7287 1-4 EEL = 163093.3278 VDWAALS = 87844.9486 EELEC = -1234536.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 54382.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702947.6044 EKtot = 193865.0380 EPtot = -896812.6424 BOND = 9808.0428 ANGLE = 26169.4402 DIHED = 37925.7766 1-4 NB = 12737.5566 1-4 EEL = 163040.9359 VDWAALS = 88111.8727 EELEC = -1234606.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 54383.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702943.2788 EKtot = 194081.5747 EPtot = -897024.8534 BOND = 9933.9484 ANGLE = 26167.1440 DIHED = 37858.7039 1-4 NB = 12547.5621 1-4 EEL = 162989.2966 VDWAALS = 88319.6382 EELEC = -1234841.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 54384.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702945.9758 EKtot = 193447.0976 EPtot = -896393.0734 BOND = 9935.6296 ANGLE = 26306.7946 DIHED = 37957.2466 1-4 NB = 12637.0588 1-4 EEL = 163306.8189 VDWAALS = 88174.1108 EELEC = -1234710.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 54385.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702940.4748 EKtot = 193486.2003 EPtot = -896426.6751 BOND = 9878.1856 ANGLE = 26254.4048 DIHED = 37998.1529 1-4 NB = 12611.1953 1-4 EEL = 163351.3228 VDWAALS = 88315.7461 EELEC = -1234835.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 54386.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702946.9520 EKtot = 194224.8543 EPtot = -897171.8063 BOND = 9800.5233 ANGLE = 26151.9061 DIHED = 37871.8442 1-4 NB = 12582.2556 1-4 EEL = 163306.2963 VDWAALS = 87878.3860 EELEC = -1234763.0177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 54387.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702943.8342 EKtot = 193698.9357 EPtot = -896642.7699 BOND = 9929.3479 ANGLE = 26252.8477 DIHED = 37913.1953 1-4 NB = 12688.0391 1-4 EEL = 163123.2255 VDWAALS = 87600.8636 EELEC = -1234150.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 54388.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702943.6159 EKtot = 193544.7697 EPtot = -896488.3856 BOND = 9919.9918 ANGLE = 26144.6185 DIHED = 37977.0880 1-4 NB = 12610.3789 1-4 EEL = 163101.1839 VDWAALS = 87683.0895 EELEC = -1233924.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 54389.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702947.3524 EKtot = 193918.1665 EPtot = -896865.5189 BOND = 9873.9991 ANGLE = 26322.1712 DIHED = 37891.4159 1-4 NB = 12621.0615 1-4 EEL = 163129.6625 VDWAALS = 86916.6656 EELEC = -1233620.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 54390.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702943.5789 EKtot = 193277.7909 EPtot = -896221.3698 BOND = 10041.0126 ANGLE = 26330.1778 DIHED = 38081.2899 1-4 NB = 12693.0227 1-4 EEL = 163460.3235 VDWAALS = 86866.2200 EELEC = -1233693.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 54391.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702943.7804 EKtot = 193954.6711 EPtot = -896898.4515 BOND = 10085.6854 ANGLE = 26238.0103 DIHED = 37993.3227 1-4 NB = 12595.3685 1-4 EEL = 163269.1322 VDWAALS = 88388.7726 EELEC = -1235468.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 54392.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702943.4147 EKtot = 193929.9873 EPtot = -896873.4020 BOND = 9901.0889 ANGLE = 26307.9253 DIHED = 38027.5899 1-4 NB = 12715.7913 1-4 EEL = 163246.5337 VDWAALS = 88338.3630 EELEC = -1235410.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 54393.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702944.5094 EKtot = 194055.1060 EPtot = -896999.6154 BOND = 10006.2869 ANGLE = 26275.1738 DIHED = 37994.6903 1-4 NB = 12557.6308 1-4 EEL = 163179.8048 VDWAALS = 88318.6656 EELEC = -1235331.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 54394.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702944.9204 EKtot = 193950.5177 EPtot = -896895.4382 BOND = 9995.3783 ANGLE = 26392.0335 DIHED = 37914.6686 1-4 NB = 12603.9314 1-4 EEL = 163183.1039 VDWAALS = 88115.6621 EELEC = -1235100.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 54395.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702942.3687 EKtot = 193453.1563 EPtot = -896395.5250 BOND = 10024.4067 ANGLE = 26284.9216 DIHED = 37948.2536 1-4 NB = 12624.0598 1-4 EEL = 163252.2186 VDWAALS = 88117.2105 EELEC = -1234646.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 54396.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702943.0678 EKtot = 193816.0851 EPtot = -896759.1530 BOND = 10007.3002 ANGLE = 26436.5510 DIHED = 37869.9992 1-4 NB = 12677.9808 1-4 EEL = 163219.3732 VDWAALS = 87947.7011 EELEC = -1234918.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 54397.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702943.8238 EKtot = 193545.4045 EPtot = -896489.2283 BOND = 9954.6667 ANGLE = 26239.6098 DIHED = 37887.6718 1-4 NB = 12675.2749 1-4 EEL = 163251.3164 VDWAALS = 87958.6609 EELEC = -1234456.4287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 54398.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702942.9937 EKtot = 193481.6660 EPtot = -896424.6597 BOND = 9832.6280 ANGLE = 26253.3503 DIHED = 38071.4021 1-4 NB = 12725.4256 1-4 EEL = 163119.7690 VDWAALS = 88128.9480 EELEC = -1234556.1827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 54399.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702946.5088 EKtot = 193550.5608 EPtot = -896497.0696 BOND = 9854.5432 ANGLE = 26149.1746 DIHED = 37969.5268 1-4 NB = 12620.8066 1-4 EEL = 163093.8270 VDWAALS = 88164.9042 EELEC = -1234349.8521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 54400.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702947.2944 EKtot = 193861.0513 EPtot = -896808.3456 BOND = 10094.2958 ANGLE = 25919.1381 DIHED = 37814.8440 1-4 NB = 12576.8323 1-4 EEL = 163162.9552 VDWAALS = 88079.9570 EELEC = -1234456.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 54401.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -702939.4303 EKtot = 193274.2104 EPtot = -896213.6407 BOND = 10014.0054 ANGLE = 26325.6908 DIHED = 37948.6809 1-4 NB = 12674.9670 1-4 EEL = 163276.9433 VDWAALS = 87688.9988 EELEC = -1234142.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 54402.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702940.2158 EKtot = 194204.8613 EPtot = -897145.0771 BOND = 9986.8281 ANGLE = 26208.1997 DIHED = 38078.8993 1-4 NB = 12619.4620 1-4 EEL = 163113.2384 VDWAALS = 87819.1178 EELEC = -1234970.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 54403.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702939.6862 EKtot = 193356.6794 EPtot = -896296.3656 BOND = 9909.8811 ANGLE = 26434.7045 DIHED = 37999.8397 1-4 NB = 12666.5260 1-4 EEL = 163142.7764 VDWAALS = 87528.1244 EELEC = -1233978.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 54404.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702944.4704 EKtot = 193365.1321 EPtot = -896309.6025 BOND = 9863.2010 ANGLE = 26166.4187 DIHED = 37941.3531 1-4 NB = 12590.9441 1-4 EEL = 163256.8198 VDWAALS = 88446.2792 EELEC = -1234574.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 54405.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702942.1105 EKtot = 193516.8841 EPtot = -896458.9946 BOND = 10038.9314 ANGLE = 26209.1305 DIHED = 38053.6741 1-4 NB = 12550.6162 1-4 EEL = 163163.6008 VDWAALS = 87678.9414 EELEC = -1234153.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 54406.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702943.8432 EKtot = 193459.9282 EPtot = -896403.7714 BOND = 9965.9880 ANGLE = 26011.1116 DIHED = 37897.2674 1-4 NB = 12658.3255 1-4 EEL = 163173.2956 VDWAALS = 87733.3943 EELEC = -1233843.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 54407.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702942.9549 EKtot = 193629.1481 EPtot = -896572.1030 BOND = 9949.8954 ANGLE = 26277.5430 DIHED = 37938.7324 1-4 NB = 12637.8515 1-4 EEL = 163331.4728 VDWAALS = 89167.4258 EELEC = -1235875.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 54408.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702942.0172 EKtot = 193909.2849 EPtot = -896851.3021 BOND = 9894.2823 ANGLE = 26164.1603 DIHED = 37966.0788 1-4 NB = 12687.3187 1-4 EEL = 163226.4326 VDWAALS = 88938.2446 EELEC = -1235727.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 54409.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702939.8519 EKtot = 193413.3939 EPtot = -896353.2458 BOND = 9995.9818 ANGLE = 26147.2693 DIHED = 37892.4266 1-4 NB = 12703.5930 1-4 EEL = 163051.3968 VDWAALS = 88856.7524 EELEC = -1235000.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 54410.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702945.7426 EKtot = 193686.8772 EPtot = -896632.6198 BOND = 9886.4560 ANGLE = 26151.3500 DIHED = 37940.5116 1-4 NB = 12676.5530 1-4 EEL = 163269.8311 VDWAALS = 87458.4706 EELEC = -1234015.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 54411.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702941.0659 EKtot = 193748.2959 EPtot = -896689.3617 BOND = 9802.6638 ANGLE = 26470.2221 DIHED = 37854.2531 1-4 NB = 12642.0655 1-4 EEL = 163063.0557 VDWAALS = 87866.5773 EELEC = -1234388.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 54412.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -702941.4276 EKtot = 193106.9736 EPtot = -896048.4012 BOND = 9887.8820 ANGLE = 26287.6891 DIHED = 37927.8457 1-4 NB = 12625.2589 1-4 EEL = 163096.5663 VDWAALS = 87525.9658 EELEC = -1233399.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 54413.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702943.6315 EKtot = 193670.3020 EPtot = -896613.9335 BOND = 9942.3332 ANGLE = 26232.0505 DIHED = 38159.7366 1-4 NB = 12539.7581 1-4 EEL = 163117.5041 VDWAALS = 88532.7994 EELEC = -1235138.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 54414.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702941.3497 EKtot = 193794.9264 EPtot = -896736.2761 BOND = 9821.5522 ANGLE = 26355.1200 DIHED = 38075.7868 1-4 NB = 12623.1955 1-4 EEL = 163290.6627 VDWAALS = 88126.5772 EELEC = -1235029.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 54415.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702943.5769 EKtot = 193423.4908 EPtot = -896367.0677 BOND = 9820.2510 ANGLE = 26256.0922 DIHED = 37933.1457 1-4 NB = 12559.4035 1-4 EEL = 163077.7332 VDWAALS = 87582.7272 EELEC = -1233596.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 54416.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702942.7492 EKtot = 193661.5999 EPtot = -896604.3491 BOND = 9903.9043 ANGLE = 26248.9581 DIHED = 37980.5126 1-4 NB = 12618.9951 1-4 EEL = 163177.4570 VDWAALS = 87827.1669 EELEC = -1234361.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 54417.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702939.9688 EKtot = 193830.6987 EPtot = -896770.6675 BOND = 9872.3889 ANGLE = 26407.7274 DIHED = 37995.9476 1-4 NB = 12635.9849 1-4 EEL = 163275.0850 VDWAALS = 87859.8298 EELEC = -1234817.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 54418.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702942.3745 EKtot = 193621.1418 EPtot = -896563.5163 BOND = 9949.3198 ANGLE = 26469.7484 DIHED = 37918.0858 1-4 NB = 12700.1360 1-4 EEL = 163350.3785 VDWAALS = 87517.5695 EELEC = -1234468.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 54419.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702947.2741 EKtot = 193671.2953 EPtot = -896618.5693 BOND = 9989.3444 ANGLE = 26181.0182 DIHED = 37915.4713 1-4 NB = 12640.3686 1-4 EEL = 163030.5275 VDWAALS = 89013.1221 EELEC = -1235388.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 54420.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702944.1956 EKtot = 194356.0765 EPtot = -897300.2721 BOND = 9971.0658 ANGLE = 26128.6098 DIHED = 37870.1227 1-4 NB = 12647.5195 1-4 EEL = 163288.5943 VDWAALS = 88182.3666 EELEC = -1235388.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 54421.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702944.2474 EKtot = 194039.3294 EPtot = -896983.5768 BOND = 9961.2484 ANGLE = 26200.1213 DIHED = 38028.3075 1-4 NB = 12616.6848 1-4 EEL = 163180.7840 VDWAALS = 87834.6795 EELEC = -1234805.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 54422.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702940.1944 EKtot = 193766.4053 EPtot = -896706.5997 BOND = 9967.3983 ANGLE = 26192.7603 DIHED = 37899.7644 1-4 NB = 12637.1807 1-4 EEL = 162954.2973 VDWAALS = 88506.0745 EELEC = -1234864.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 54423.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702946.1738 EKtot = 193493.1004 EPtot = -896439.2742 BOND = 10003.3925 ANGLE = 26271.4766 DIHED = 38027.4298 1-4 NB = 12638.7490 1-4 EEL = 163212.8573 VDWAALS = 88212.2919 EELEC = -1234805.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 54424.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702945.7973 EKtot = 193763.7274 EPtot = -896709.5247 BOND = 9973.8607 ANGLE = 26263.7097 DIHED = 37980.2955 1-4 NB = 12604.9952 1-4 EEL = 163102.3063 VDWAALS = 87784.6462 EELEC = -1234419.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 54425.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702943.5650 EKtot = 193853.7465 EPtot = -896797.3115 BOND = 9837.1039 ANGLE = 26537.3239 DIHED = 37843.5098 1-4 NB = 12670.8966 1-4 EEL = 163184.2127 VDWAALS = 88621.3501 EELEC = -1235491.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 54426.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702943.8282 EKtot = 194098.2593 EPtot = -897042.0875 BOND = 9925.5703 ANGLE = 26144.9986 DIHED = 37962.0944 1-4 NB = 12599.9635 1-4 EEL = 163294.7863 VDWAALS = 88193.4440 EELEC = -1235162.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 54427.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702942.5831 EKtot = 193441.0221 EPtot = -896383.6052 BOND = 10045.8687 ANGLE = 26310.2889 DIHED = 37955.8234 1-4 NB = 12578.7149 1-4 EEL = 163190.4532 VDWAALS = 88578.7409 EELEC = -1235043.4952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 54428.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702943.1425 EKtot = 193674.4105 EPtot = -896617.5530 BOND = 9849.2105 ANGLE = 26088.2720 DIHED = 37991.2629 1-4 NB = 12701.0822 1-4 EEL = 163220.6018 VDWAALS = 88040.4836 EELEC = -1234508.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 54429.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702946.2755 EKtot = 194280.1403 EPtot = -897226.4157 BOND = 9770.7631 ANGLE = 26158.1101 DIHED = 37871.6099 1-4 NB = 12703.8874 1-4 EEL = 163410.3423 VDWAALS = 88114.3539 EELEC = -1235255.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 54430.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702942.8664 EKtot = 193685.5099 EPtot = -896628.3762 BOND = 9871.6443 ANGLE = 26331.9091 DIHED = 37990.2707 1-4 NB = 12580.5085 1-4 EEL = 163034.5470 VDWAALS = 88299.3856 EELEC = -1234736.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 54431.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702942.0331 EKtot = 194031.1292 EPtot = -896973.1623 BOND = 9933.5150 ANGLE = 26236.3678 DIHED = 37887.8190 1-4 NB = 12605.2055 1-4 EEL = 163273.9360 VDWAALS = 86985.5867 EELEC = -1233895.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 54432.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702945.8027 EKtot = 193472.5347 EPtot = -896418.3374 BOND = 10014.4241 ANGLE = 26000.9232 DIHED = 37937.8414 1-4 NB = 12542.5965 1-4 EEL = 163162.2234 VDWAALS = 88443.6624 EELEC = -1234520.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 54433.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702949.2058 EKtot = 193704.3907 EPtot = -896653.5965 BOND = 9936.1488 ANGLE = 26017.7555 DIHED = 37897.7211 1-4 NB = 12635.3003 1-4 EEL = 163262.4059 VDWAALS = 87867.5291 EELEC = -1234270.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 54434.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702942.0601 EKtot = 193661.1489 EPtot = -896603.2091 BOND = 9852.2124 ANGLE = 26173.5451 DIHED = 37922.0207 1-4 NB = 12661.2940 1-4 EEL = 163318.9210 VDWAALS = 88101.2454 EELEC = -1234632.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 54435.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702940.9313 EKtot = 193626.0366 EPtot = -896566.9679 BOND = 9940.3459 ANGLE = 26288.8783 DIHED = 37879.4126 1-4 NB = 12562.0958 1-4 EEL = 163066.6975 VDWAALS = 87865.4537 EELEC = -1234169.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 54436.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702943.9435 EKtot = 194016.4498 EPtot = -896960.3933 BOND = 9875.8961 ANGLE = 26344.8281 DIHED = 37988.4640 1-4 NB = 12568.9826 1-4 EEL = 163004.3532 VDWAALS = 87648.2142 EELEC = -1234391.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 54437.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702942.8527 EKtot = 193761.2344 EPtot = -896704.0871 BOND = 9774.9179 ANGLE = 26340.6016 DIHED = 38036.0936 1-4 NB = 12679.2469 1-4 EEL = 163268.8664 VDWAALS = 87748.1736 EELEC = -1234551.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 54438.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702946.7192 EKtot = 193730.1851 EPtot = -896676.9043 BOND = 9854.3974 ANGLE = 26247.5369 DIHED = 38044.7499 1-4 NB = 12634.8558 1-4 EEL = 163070.2853 VDWAALS = 87996.7033 EELEC = -1234525.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 54439.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702947.6441 EKtot = 193988.8203 EPtot = -896936.4644 BOND = 9761.5198 ANGLE = 26165.1262 DIHED = 38020.2921 1-4 NB = 12693.1165 1-4 EEL = 163326.1249 VDWAALS = 87786.1017 EELEC = -1234688.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 54440.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702945.7555 EKtot = 193819.8628 EPtot = -896765.6184 BOND = 9990.0598 ANGLE = 25936.7954 DIHED = 37820.6348 1-4 NB = 12652.8399 1-4 EEL = 163161.9682 VDWAALS = 87898.2983 EELEC = -1234226.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 54441.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702938.8424 EKtot = 193308.7713 EPtot = -896247.6137 BOND = 9934.8946 ANGLE = 26441.5305 DIHED = 37932.3302 1-4 NB = 12655.5661 1-4 EEL = 163121.3080 VDWAALS = 87957.5055 EELEC = -1234290.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 54442.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702938.2404 EKtot = 193452.0067 EPtot = -896390.2470 BOND = 10008.9162 ANGLE = 26396.3073 DIHED = 38001.3376 1-4 NB = 12618.9418 1-4 EEL = 163183.6708 VDWAALS = 88300.6480 EELEC = -1234900.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 54443.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702943.5678 EKtot = 193785.4465 EPtot = -896729.0143 BOND = 9958.3937 ANGLE = 26109.7613 DIHED = 37920.1148 1-4 NB = 12709.0922 1-4 EEL = 163320.8032 VDWAALS = 88582.1794 EELEC = -1235329.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 54444.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702940.9264 EKtot = 193513.8803 EPtot = -896454.8067 BOND = 10042.0855 ANGLE = 26399.8597 DIHED = 37967.2672 1-4 NB = 12638.5125 1-4 EEL = 163340.9272 VDWAALS = 88423.3850 EELEC = -1235266.8437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 54445.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702947.2083 EKtot = 193803.3766 EPtot = -896750.5849 BOND = 9865.3082 ANGLE = 26412.7154 DIHED = 37958.4820 1-4 NB = 12642.3433 1-4 EEL = 163302.0398 VDWAALS = 87807.1860 EELEC = -1234738.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 54446.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702945.5663 EKtot = 194163.1303 EPtot = -897108.6966 BOND = 9829.1448 ANGLE = 26268.7056 DIHED = 38019.3257 1-4 NB = 12646.2692 1-4 EEL = 163262.1808 VDWAALS = 87804.4605 EELEC = -1234938.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 54447.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702942.5541 EKtot = 193937.7625 EPtot = -896880.3165 BOND = 10008.4827 ANGLE = 26326.0918 DIHED = 37842.9470 1-4 NB = 12695.7685 1-4 EEL = 163228.5822 VDWAALS = 88105.3539 EELEC = -1235087.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 54448.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702942.6537 EKtot = 193680.2256 EPtot = -896622.8793 BOND = 10080.6388 ANGLE = 26370.2520 DIHED = 38001.2719 1-4 NB = 12664.0921 1-4 EEL = 162998.0680 VDWAALS = 87737.6501 EELEC = -1234474.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 54449.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702941.4551 EKtot = 193818.3803 EPtot = -896759.8354 BOND = 9898.5322 ANGLE = 26430.2304 DIHED = 37913.8487 1-4 NB = 12666.7407 1-4 EEL = 163134.8618 VDWAALS = 88097.4532 EELEC = -1234901.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 54450.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702947.7121 EKtot = 193823.3575 EPtot = -896771.0696 BOND = 9933.9951 ANGLE = 26345.0389 DIHED = 37944.2087 1-4 NB = 12726.5651 1-4 EEL = 163393.3655 VDWAALS = 87409.8089 EELEC = -1234524.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 54451.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702943.6145 EKtot = 193768.3446 EPtot = -896711.9591 BOND = 9912.1932 ANGLE = 26099.8022 DIHED = 38004.3232 1-4 NB = 12702.0351 1-4 EEL = 163257.7513 VDWAALS = 88070.4522 EELEC = -1234758.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 54452.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702944.5973 EKtot = 193547.6629 EPtot = -896492.2603 BOND = 9994.7544 ANGLE = 26181.2719 DIHED = 37971.0759 1-4 NB = 12621.1772 1-4 EEL = 163191.4344 VDWAALS = 88516.4698 EELEC = -1234968.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 54453.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702944.2913 EKtot = 193622.7669 EPtot = -896567.0582 BOND = 10024.5454 ANGLE = 26477.4900 DIHED = 37929.4451 1-4 NB = 12635.5607 1-4 EEL = 163109.6144 VDWAALS = 87329.5274 EELEC = -1234073.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 54454.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702944.9093 EKtot = 193869.1681 EPtot = -896814.0774 BOND = 10019.5450 ANGLE = 26481.0526 DIHED = 37929.5905 1-4 NB = 12588.2050 1-4 EEL = 163157.1289 VDWAALS = 88178.8416 EELEC = -1235168.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 54455.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702945.4615 EKtot = 193746.8114 EPtot = -896692.2729 BOND = 9991.9167 ANGLE = 26322.0979 DIHED = 37832.5215 1-4 NB = 12637.5491 1-4 EEL = 163167.8049 VDWAALS = 88192.9555 EELEC = -1234837.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 54456.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702944.7364 EKtot = 193514.9020 EPtot = -896459.6384 BOND = 9953.4264 ANGLE = 26317.9171 DIHED = 37798.0624 1-4 NB = 12676.2431 1-4 EEL = 163265.7147 VDWAALS = 87780.8284 EELEC = -1234251.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 54457.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702943.2196 EKtot = 193566.3177 EPtot = -896509.5374 BOND = 9919.4161 ANGLE = 26212.5040 DIHED = 37970.6875 1-4 NB = 12606.6524 1-4 EEL = 163297.3693 VDWAALS = 87950.8303 EELEC = -1234466.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 54458.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702944.5597 EKtot = 193909.7772 EPtot = -896854.3369 BOND = 9924.9263 ANGLE = 26209.5992 DIHED = 37893.0031 1-4 NB = 12675.4597 1-4 EEL = 163251.5616 VDWAALS = 87505.6441 EELEC = -1234314.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 54459.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702943.0281 EKtot = 193735.7473 EPtot = -896678.7754 BOND = 10158.6439 ANGLE = 26216.1382 DIHED = 37860.1491 1-4 NB = 12591.9859 1-4 EEL = 163129.9163 VDWAALS = 88035.5934 EELEC = -1234671.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 54460.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702942.3841 EKtot = 193793.8849 EPtot = -896736.2690 BOND = 9926.9850 ANGLE = 26463.7981 DIHED = 37977.3145 1-4 NB = 12621.7637 1-4 EEL = 163294.9954 VDWAALS = 87789.0314 EELEC = -1234810.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 54461.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702946.3646 EKtot = 193570.2757 EPtot = -896516.6404 BOND = 9984.5342 ANGLE = 26302.8963 DIHED = 38049.4870 1-4 NB = 12646.1587 1-4 EEL = 163376.6104 VDWAALS = 87693.2594 EELEC = -1234569.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 54462.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702949.5667 EKtot = 194075.4206 EPtot = -897024.9873 BOND = 9846.9817 ANGLE = 26277.1379 DIHED = 37961.7001 1-4 NB = 12560.5971 1-4 EEL = 163207.7710 VDWAALS = 88076.5322 EELEC = -1234955.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 54463.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702947.6978 EKtot = 194149.9466 EPtot = -897097.6444 BOND = 9945.1395 ANGLE = 26056.0026 DIHED = 37884.0083 1-4 NB = 12675.1836 1-4 EEL = 163314.9583 VDWAALS = 88056.4032 EELEC = -1235029.3399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 54464.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702937.8248 EKtot = 193626.9333 EPtot = -896564.7581 BOND = 10000.6703 ANGLE = 26186.6468 DIHED = 38001.9756 1-4 NB = 12589.4684 1-4 EEL = 163155.6444 VDWAALS = 87630.5283 EELEC = -1234129.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 54465.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702943.4753 EKtot = 193518.2135 EPtot = -896461.6888 BOND = 9857.8902 ANGLE = 26331.7050 DIHED = 37916.5418 1-4 NB = 12661.5896 1-4 EEL = 163323.1172 VDWAALS = 87642.3350 EELEC = -1234194.8676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 54466.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -702940.6805 EKtot = 193146.0000 EPtot = -896086.6804 BOND = 10197.9051 ANGLE = 26147.9695 DIHED = 38006.2995 1-4 NB = 12576.3611 1-4 EEL = 163244.7126 VDWAALS = 87041.9948 EELEC = -1233301.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 54467.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -702944.3615 EKtot = 194247.6295 EPtot = -897191.9911 BOND = 10088.8263 ANGLE = 26254.5294 DIHED = 37995.7631 1-4 NB = 12607.5429 1-4 EEL = 163239.1825 VDWAALS = 88460.4860 EELEC = -1235838.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 54468.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702943.1092 EKtot = 193758.3230 EPtot = -896701.4321 BOND = 9962.2564 ANGLE = 26254.1022 DIHED = 38030.9473 1-4 NB = 12664.9063 1-4 EEL = 163345.8742 VDWAALS = 88472.3220 EELEC = -1235431.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 54469.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702944.8427 EKtot = 194245.2319 EPtot = -897190.0746 BOND = 9906.8231 ANGLE = 26090.7807 DIHED = 37857.7570 1-4 NB = 12729.1463 1-4 EEL = 163189.2862 VDWAALS = 88216.6257 EELEC = -1235180.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 54470.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702945.2362 EKtot = 193759.0270 EPtot = -896704.2632 BOND = 10027.1386 ANGLE = 26201.4916 DIHED = 37900.4415 1-4 NB = 12773.6871 1-4 EEL = 163436.6587 VDWAALS = 88054.0500 EELEC = -1235097.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 54471.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702944.6435 EKtot = 193590.8780 EPtot = -896535.5215 BOND = 9917.7320 ANGLE = 26295.5374 DIHED = 37950.8386 1-4 NB = 12644.8992 1-4 EEL = 163153.6836 VDWAALS = 87773.2220 EELEC = -1234271.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 54472.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702940.2580 EKtot = 194060.2978 EPtot = -897000.5559 BOND = 9946.5946 ANGLE = 26471.5164 DIHED = 37889.7872 1-4 NB = 12674.2197 1-4 EEL = 163100.8963 VDWAALS = 87730.7105 EELEC = -1234814.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 54473.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702938.3619 EKtot = 193378.6586 EPtot = -896317.0205 BOND = 10072.2138 ANGLE = 26544.2780 DIHED = 37866.6353 1-4 NB = 12660.8248 1-4 EEL = 163215.1916 VDWAALS = 87863.7521 EELEC = -1234539.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 54474.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702944.0236 EKtot = 194221.8801 EPtot = -897165.9037 BOND = 10021.6274 ANGLE = 26341.4300 DIHED = 37941.7603 1-4 NB = 12562.9888 1-4 EEL = 163110.6235 VDWAALS = 88153.0106 EELEC = -1235297.3443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 54475.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702949.4806 EKtot = 193766.0223 EPtot = -896715.5030 BOND = 10021.8121 ANGLE = 26271.8426 DIHED = 38087.2041 1-4 NB = 12651.8232 1-4 EEL = 163294.8464 VDWAALS = 88270.5541 EELEC = -1235313.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 54476.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702948.7934 EKtot = 194292.2120 EPtot = -897241.0054 BOND = 9955.0810 ANGLE = 26307.6738 DIHED = 38007.5240 1-4 NB = 12675.3160 1-4 EEL = 163058.0915 VDWAALS = 87806.4918 EELEC = -1235051.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 54477.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702941.5145 EKtot = 193801.6125 EPtot = -896743.1270 BOND = 10037.2006 ANGLE = 26285.9530 DIHED = 37925.6145 1-4 NB = 12655.5121 1-4 EEL = 163237.0464 VDWAALS = 87538.7101 EELEC = -1234423.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 54478.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702947.5074 EKtot = 193802.9886 EPtot = -896750.4960 BOND = 9922.3173 ANGLE = 26169.5694 DIHED = 37996.5028 1-4 NB = 12601.6012 1-4 EEL = 163071.2022 VDWAALS = 88117.1165 EELEC = -1234628.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 54479.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702942.2357 EKtot = 193339.2245 EPtot = -896281.4602 BOND = 9934.2312 ANGLE = 26280.5945 DIHED = 38022.0478 1-4 NB = 12627.0746 1-4 EEL = 163200.6481 VDWAALS = 88029.3084 EELEC = -1234375.3648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 54480.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702944.5803 EKtot = 193650.1435 EPtot = -896594.7238 BOND = 9824.2328 ANGLE = 26271.0278 DIHED = 37946.3559 1-4 NB = 12602.8552 1-4 EEL = 162994.1576 VDWAALS = 88035.9412 EELEC = -1234269.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 54481.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702944.4276 EKtot = 193763.0274 EPtot = -896707.4550 BOND = 9888.2872 ANGLE = 26130.7465 DIHED = 37939.1677 1-4 NB = 12642.5806 1-4 EEL = 163104.9810 VDWAALS = 87597.6066 EELEC = -1234010.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 54482.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702949.2079 EKtot = 193761.3609 EPtot = -896710.5688 BOND = 9951.4001 ANGLE = 26074.3815 DIHED = 37881.2154 1-4 NB = 12590.0640 1-4 EEL = 163273.4328 VDWAALS = 87671.9244 EELEC = -1234152.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 54483.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702944.8935 EKtot = 194034.1557 EPtot = -896979.0492 BOND = 9867.6590 ANGLE = 26210.7834 DIHED = 37919.9339 1-4 NB = 12599.8215 1-4 EEL = 163387.5561 VDWAALS = 88378.7219 EELEC = -1235343.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 54484.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702947.4588 EKtot = 193834.5640 EPtot = -896782.0228 BOND = 9885.8738 ANGLE = 26120.7862 DIHED = 37996.8166 1-4 NB = 12745.1206 1-4 EEL = 163363.2456 VDWAALS = 87463.8571 EELEC = -1234357.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 54485.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702943.9006 EKtot = 193663.5537 EPtot = -896607.4543 BOND = 10112.3544 ANGLE = 26264.0344 DIHED = 37883.6217 1-4 NB = 12623.9798 1-4 EEL = 163180.9656 VDWAALS = 87999.3848 EELEC = -1234671.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 54486.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702940.9546 EKtot = 193872.0042 EPtot = -896812.9588 BOND = 9918.1697 ANGLE = 26321.9675 DIHED = 37994.5094 1-4 NB = 12647.9011 1-4 EEL = 163135.5631 VDWAALS = 87428.0082 EELEC = -1234259.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 54487.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702943.7049 EKtot = 194258.0990 EPtot = -897201.8039 BOND = 9983.6260 ANGLE = 26217.0015 DIHED = 37920.4249 1-4 NB = 12641.2816 1-4 EEL = 163157.9339 VDWAALS = 88216.3540 EELEC = -1235338.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 54488.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702943.1362 EKtot = 194258.4254 EPtot = -897201.5615 BOND = 10050.1556 ANGLE = 26090.1788 DIHED = 37850.0910 1-4 NB = 12603.2541 1-4 EEL = 163169.7251 VDWAALS = 88605.2596 EELEC = -1235570.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 54489.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702941.5556 EKtot = 193382.0787 EPtot = -896323.6343 BOND = 9954.5720 ANGLE = 26312.5316 DIHED = 37909.5729 1-4 NB = 12643.7104 1-4 EEL = 163160.6721 VDWAALS = 88383.9033 EELEC = -1234688.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 54490.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702940.7161 EKtot = 193543.9985 EPtot = -896484.7146 BOND = 9958.3678 ANGLE = 26390.4498 DIHED = 37909.2769 1-4 NB = 12656.7952 1-4 EEL = 162992.5855 VDWAALS = 88125.7065 EELEC = -1234517.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 54491.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702942.9628 EKtot = 193891.9951 EPtot = -896834.9579 BOND = 9951.9855 ANGLE = 26265.3282 DIHED = 37934.4926 1-4 NB = 12589.3360 1-4 EEL = 162997.1371 VDWAALS = 87745.1397 EELEC = -1234318.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 54492.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702943.6924 EKtot = 193474.5865 EPtot = -896418.2789 BOND = 9805.4017 ANGLE = 26147.1021 DIHED = 38001.4264 1-4 NB = 12695.9304 1-4 EEL = 163330.8724 VDWAALS = 87722.0389 EELEC = -1234121.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 54493.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702942.8538 EKtot = 193925.9892 EPtot = -896868.8430 BOND = 10053.5027 ANGLE = 26139.8855 DIHED = 37891.0844 1-4 NB = 12582.0252 1-4 EEL = 163063.8530 VDWAALS = 88492.3922 EELEC = -1235091.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 54494.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702941.1404 EKtot = 193344.4879 EPtot = -896285.6283 BOND = 9813.9877 ANGLE = 26375.7115 DIHED = 37861.4176 1-4 NB = 12685.9025 1-4 EEL = 163255.9661 VDWAALS = 88085.1420 EELEC = -1234363.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 54495.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702942.4306 EKtot = 193809.6442 EPtot = -896752.0748 BOND = 9880.6241 ANGLE = 26078.5503 DIHED = 37933.3022 1-4 NB = 12646.7579 1-4 EEL = 163323.2324 VDWAALS = 88171.2460 EELEC = -1234785.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 54496.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702944.3814 EKtot = 193704.9151 EPtot = -896649.2965 BOND = 9788.6977 ANGLE = 26051.4252 DIHED = 38023.2028 1-4 NB = 12655.6059 1-4 EEL = 163285.8422 VDWAALS = 88112.9409 EELEC = -1234567.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 54497.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702942.2059 EKtot = 193616.9666 EPtot = -896559.1725 BOND = 9922.7161 ANGLE = 26125.0907 DIHED = 37979.6339 1-4 NB = 12652.6910 1-4 EEL = 163223.1524 VDWAALS = 88813.6750 EELEC = -1235276.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 54498.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702944.5478 EKtot = 193372.7489 EPtot = -896317.2967 BOND = 9889.4099 ANGLE = 26231.1017 DIHED = 38008.9949 1-4 NB = 12591.8875 1-4 EEL = 163102.8348 VDWAALS = 88738.9524 EELEC = -1234880.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 54499.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702946.3620 EKtot = 193986.5393 EPtot = -896932.9013 BOND = 9924.3738 ANGLE = 26262.8339 DIHED = 38033.1346 1-4 NB = 12626.8444 1-4 EEL = 163122.0900 VDWAALS = 88034.2767 EELEC = -1234936.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 54500.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702942.6186 EKtot = 193768.0733 EPtot = -896710.6919 BOND = 9998.8393 ANGLE = 26366.9488 DIHED = 37955.2754 1-4 NB = 12618.9920 1-4 EEL = 163105.5290 VDWAALS = 87993.3384 EELEC = -1234749.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 54501.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702945.2141 EKtot = 194223.9763 EPtot = -897169.1905 BOND = 9912.8018 ANGLE = 26215.6269 DIHED = 37992.7858 1-4 NB = 12678.0095 1-4 EEL = 163343.1931 VDWAALS = 88120.4817 EELEC = -1235432.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 54502.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702943.5466 EKtot = 193699.9577 EPtot = -896643.5043 BOND = 9952.0290 ANGLE = 26142.9116 DIHED = 37944.6551 1-4 NB = 12626.6018 1-4 EEL = 163344.7815 VDWAALS = 87581.9503 EELEC = -1234236.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 54503.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702941.0934 EKtot = 193849.0062 EPtot = -896790.0996 BOND = 9947.8614 ANGLE = 26354.2770 DIHED = 37968.6309 1-4 NB = 12684.5331 1-4 EEL = 163118.5844 VDWAALS = 87490.7578 EELEC = -1234354.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 54504.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702939.8373 EKtot = 193478.4539 EPtot = -896418.2912 BOND = 9942.7171 ANGLE = 26220.6729 DIHED = 38032.3281 1-4 NB = 12628.8084 1-4 EEL = 163159.4297 VDWAALS = 86985.1175 EELEC = -1233387.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 54505.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702942.7827 EKtot = 193990.1507 EPtot = -896932.9334 BOND = 9917.9949 ANGLE = 26290.4154 DIHED = 37877.5941 1-4 NB = 12638.9354 1-4 EEL = 163293.0321 VDWAALS = 87473.2592 EELEC = -1234424.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 54506.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702946.3270 EKtot = 193801.3335 EPtot = -896747.6605 BOND = 9981.9942 ANGLE = 26476.5843 DIHED = 37978.5691 1-4 NB = 12559.9232 1-4 EEL = 163038.5161 VDWAALS = 87992.9129 EELEC = -1234776.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 54507.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702944.8386 EKtot = 193574.9473 EPtot = -896519.7859 BOND = 9933.0903 ANGLE = 26289.7392 DIHED = 38022.1767 1-4 NB = 12572.1438 1-4 EEL = 163150.8054 VDWAALS = 86978.3254 EELEC = -1233466.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 54508.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -702942.3111 EKtot = 194422.2158 EPtot = -897364.5270 BOND = 9882.5657 ANGLE = 26309.0816 DIHED = 37881.0877 1-4 NB = 12621.0209 1-4 EEL = 163270.7404 VDWAALS = 88205.7324 EELEC = -1235534.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 54509.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702943.9426 EKtot = 193727.6961 EPtot = -896671.6387 BOND = 9880.5442 ANGLE = 26315.3163 DIHED = 37926.5057 1-4 NB = 12627.3609 1-4 EEL = 163114.0189 VDWAALS = 87784.1420 EELEC = -1234319.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 54510.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702944.3714 EKtot = 193462.0272 EPtot = -896406.3985 BOND = 9874.5755 ANGLE = 26466.3831 DIHED = 37926.1591 1-4 NB = 12657.3117 1-4 EEL = 163242.6192 VDWAALS = 87119.2721 EELEC = -1233692.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 54511.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702945.3484 EKtot = 193904.5648 EPtot = -896849.9131 BOND = 9958.9964 ANGLE = 26088.7133 DIHED = 37893.3804 1-4 NB = 12565.8461 1-4 EEL = 163393.8829 VDWAALS = 88111.3774 EELEC = -1234862.1096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 54512.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702946.2974 EKtot = 193622.1371 EPtot = -896568.4345 BOND = 9863.0386 ANGLE = 26383.3210 DIHED = 37958.4680 1-4 NB = 12585.5640 1-4 EEL = 163199.5673 VDWAALS = 87693.9308 EELEC = -1234252.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 54513.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702945.5333 EKtot = 193376.7425 EPtot = -896322.2758 BOND = 9829.7603 ANGLE = 26183.7397 DIHED = 38019.3348 1-4 NB = 12613.1275 1-4 EEL = 163259.1761 VDWAALS = 87759.0192 EELEC = -1233986.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 54514.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702943.0798 EKtot = 193492.5767 EPtot = -896435.6565 BOND = 10053.0365 ANGLE = 26297.9733 DIHED = 38031.9849 1-4 NB = 12563.9038 1-4 EEL = 163098.6307 VDWAALS = 88154.2059 EELEC = -1234635.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 54515.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702942.6990 EKtot = 193665.4397 EPtot = -896608.1387 BOND = 9906.2068 ANGLE = 26266.0768 DIHED = 37855.9563 1-4 NB = 12696.5958 1-4 EEL = 163285.6196 VDWAALS = 87046.2968 EELEC = -1233664.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 54516.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702943.3714 EKtot = 193608.3633 EPtot = -896551.7347 BOND = 9842.4814 ANGLE = 26412.9567 DIHED = 37974.0742 1-4 NB = 12662.7394 1-4 EEL = 163232.5639 VDWAALS = 87924.9806 EELEC = -1234601.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 54517.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702949.2214 EKtot = 194037.3251 EPtot = -896986.5465 BOND = 9950.2715 ANGLE = 26291.7752 DIHED = 38001.0305 1-4 NB = 12609.1085 1-4 EEL = 163156.9305 VDWAALS = 87599.8055 EELEC = -1234595.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 54518.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702940.8105 EKtot = 193513.2055 EPtot = -896454.0160 BOND = 9831.7453 ANGLE = 26469.0128 DIHED = 37911.0500 1-4 NB = 12644.1207 1-4 EEL = 163270.8249 VDWAALS = 88762.3963 EELEC = -1235343.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 54519.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702940.6162 EKtot = 193403.9118 EPtot = -896344.5280 BOND = 10021.2821 ANGLE = 26234.9822 DIHED = 37959.3693 1-4 NB = 12648.3366 1-4 EEL = 163259.0085 VDWAALS = 88179.5764 EELEC = -1234647.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 54520.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702944.1255 EKtot = 194148.8684 EPtot = -897092.9938 BOND = 9925.4035 ANGLE = 26364.2989 DIHED = 37937.6233 1-4 NB = 12566.0088 1-4 EEL = 163359.7144 VDWAALS = 87360.1992 EELEC = -1234606.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 54521.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702947.9088 EKtot = 194127.0380 EPtot = -897074.9468 BOND = 9921.9273 ANGLE = 26304.3667 DIHED = 37976.0604 1-4 NB = 12659.4881 1-4 EEL = 163161.6558 VDWAALS = 88205.3324 EELEC = -1235303.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 54522.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702945.2567 EKtot = 193461.5324 EPtot = -896406.7891 BOND = 9899.0775 ANGLE = 26321.8581 DIHED = 37932.2991 1-4 NB = 12669.4637 1-4 EEL = 163280.2234 VDWAALS = 88100.3276 EELEC = -1234610.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 54523.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702944.3321 EKtot = 193341.3971 EPtot = -896285.7293 BOND = 9953.2123 ANGLE = 26169.3604 DIHED = 38040.8556 1-4 NB = 12594.2929 1-4 EEL = 163303.5232 VDWAALS = 88122.1584 EELEC = -1234469.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 54524.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702943.2197 EKtot = 193657.3992 EPtot = -896600.6189 BOND = 10042.4253 ANGLE = 26235.3049 DIHED = 37978.8648 1-4 NB = 12642.7005 1-4 EEL = 163292.7809 VDWAALS = 87391.9683 EELEC = -1234184.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 54525.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702940.5575 EKtot = 193235.7812 EPtot = -896176.3387 BOND = 10005.1577 ANGLE = 26611.1845 DIHED = 38023.9195 1-4 NB = 12641.5121 1-4 EEL = 163201.5404 VDWAALS = 87860.5887 EELEC = -1234520.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 54526.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702943.7788 EKtot = 193878.9356 EPtot = -896822.7144 BOND = 9829.5941 ANGLE = 26258.1546 DIHED = 37867.4716 1-4 NB = 12712.7645 1-4 EEL = 163207.5839 VDWAALS = 87970.4561 EELEC = -1234668.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 54527.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702943.7976 EKtot = 193452.0442 EPtot = -896395.8418 BOND = 9996.0994 ANGLE = 26345.6672 DIHED = 37890.5483 1-4 NB = 12592.7535 1-4 EEL = 163107.5851 VDWAALS = 88331.8149 EELEC = -1234660.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 54528.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702944.4491 EKtot = 193740.2979 EPtot = -896684.7469 BOND = 10012.2292 ANGLE = 26300.7988 DIHED = 38008.6835 1-4 NB = 12670.5991 1-4 EEL = 163256.0023 VDWAALS = 88547.1073 EELEC = -1235480.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 54529.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702941.6390 EKtot = 193518.6810 EPtot = -896460.3201 BOND = 9921.4404 ANGLE = 26442.3807 DIHED = 38122.0801 1-4 NB = 12649.8082 1-4 EEL = 163114.2344 VDWAALS = 88318.4140 EELEC = -1235028.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 54530.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702944.1977 EKtot = 194089.6071 EPtot = -897033.8047 BOND = 9986.4003 ANGLE = 26236.6101 DIHED = 37933.8573 1-4 NB = 12656.8633 1-4 EEL = 163235.2070 VDWAALS = 88143.4450 EELEC = -1235226.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 54531.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702942.7591 EKtot = 193760.2566 EPtot = -896703.0157 BOND = 10002.6815 ANGLE = 26233.4044 DIHED = 37956.8253 1-4 NB = 12561.7772 1-4 EEL = 163214.3611 VDWAALS = 87370.7838 EELEC = -1234042.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 54532.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702943.7014 EKtot = 193536.7254 EPtot = -896480.4269 BOND = 10010.5663 ANGLE = 26270.9671 DIHED = 38015.2485 1-4 NB = 12626.8854 1-4 EEL = 163164.7047 VDWAALS = 87602.3707 EELEC = -1234171.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 54533.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702942.0085 EKtot = 193514.2483 EPtot = -896456.2568 BOND = 10009.4752 ANGLE = 26495.3527 DIHED = 38056.0778 1-4 NB = 12714.1439 1-4 EEL = 163334.6147 VDWAALS = 88570.5671 EELEC = -1235636.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 54534.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -702949.0080 EKtot = 194391.5244 EPtot = -897340.5324 BOND = 9892.9904 ANGLE = 26356.8879 DIHED = 38023.3692 1-4 NB = 12655.6085 1-4 EEL = 163227.8820 VDWAALS = 88708.6268 EELEC = -1236205.8972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 54535.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702939.7568 EKtot = 193754.9569 EPtot = -896694.7136 BOND = 10087.7941 ANGLE = 26375.3171 DIHED = 38111.9783 1-4 NB = 12557.0659 1-4 EEL = 163071.3856 VDWAALS = 88667.5898 EELEC = -1235565.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 54536.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702945.5926 EKtot = 193689.2295 EPtot = -896634.8221 BOND = 10113.0776 ANGLE = 26439.0543 DIHED = 38006.6204 1-4 NB = 12658.8799 1-4 EEL = 163192.4621 VDWAALS = 87384.7204 EELEC = -1234429.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 54537.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702944.6134 EKtot = 194133.8346 EPtot = -897078.4481 BOND = 9933.4045 ANGLE = 26270.8652 DIHED = 37987.2412 1-4 NB = 12704.2013 1-4 EEL = 163117.8437 VDWAALS = 87431.8385 EELEC = -1234523.8425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 54538.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702943.8098 EKtot = 193869.9165 EPtot = -896813.7263 BOND = 10020.2493 ANGLE = 26355.5151 DIHED = 37892.4411 1-4 NB = 12673.6533 1-4 EEL = 163135.7556 VDWAALS = 87399.2068 EELEC = -1234290.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 54539.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702941.4348 EKtot = 193662.1417 EPtot = -896603.5765 BOND = 9954.6500 ANGLE = 26395.8850 DIHED = 37960.0544 1-4 NB = 12602.9762 1-4 EEL = 163166.5539 VDWAALS = 87955.3687 EELEC = -1234639.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 54540.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702946.8934 EKtot = 193651.8432 EPtot = -896598.7366 BOND = 9968.2916 ANGLE = 26239.4252 DIHED = 38028.3553 1-4 NB = 12671.3133 1-4 EEL = 163154.1928 VDWAALS = 87610.7892 EELEC = -1234271.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 54541.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702946.0548 EKtot = 193679.3750 EPtot = -896625.4298 BOND = 9934.8566 ANGLE = 26226.9846 DIHED = 37935.9149 1-4 NB = 12773.4844 1-4 EEL = 163391.5077 VDWAALS = 88028.7153 EELEC = -1234916.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 54542.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702944.4515 EKtot = 193915.0988 EPtot = -896859.5503 BOND = 10054.9871 ANGLE = 26425.2162 DIHED = 37917.9532 1-4 NB = 12607.8998 1-4 EEL = 163138.9607 VDWAALS = 88272.7932 EELEC = -1235277.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 54543.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702946.8871 EKtot = 193859.8355 EPtot = -896806.7226 BOND = 9975.0085 ANGLE = 26273.7366 DIHED = 38010.1118 1-4 NB = 12570.1668 1-4 EEL = 163170.5691 VDWAALS = 88628.1956 EELEC = -1235434.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 54544.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702946.2841 EKtot = 194081.6272 EPtot = -897027.9113 BOND = 10051.3161 ANGLE = 26303.3932 DIHED = 37913.0730 1-4 NB = 12607.4132 1-4 EEL = 163110.9684 VDWAALS = 87429.3474 EELEC = -1234443.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 54545.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702946.4306 EKtot = 193811.0305 EPtot = -896757.4610 BOND = 10082.8869 ANGLE = 26251.6362 DIHED = 37996.7002 1-4 NB = 12646.3767 1-4 EEL = 163101.3857 VDWAALS = 87950.7474 EELEC = -1234787.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 54546.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702946.9977 EKtot = 194149.2760 EPtot = -897096.2737 BOND = 10048.2385 ANGLE = 26287.5297 DIHED = 37887.4579 1-4 NB = 12623.7647 1-4 EEL = 163124.5783 VDWAALS = 87309.9577 EELEC = -1234377.8005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 54547.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -702948.0945 EKtot = 193119.2761 EPtot = -896067.3706 BOND = 9869.5573 ANGLE = 26205.0577 DIHED = 38093.4979 1-4 NB = 12665.3404 1-4 EEL = 163022.0071 VDWAALS = 88441.7617 EELEC = -1234364.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 54548.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702939.8486 EKtot = 193887.4080 EPtot = -896827.2566 BOND = 10054.7098 ANGLE = 26308.7986 DIHED = 37905.4163 1-4 NB = 12726.7659 1-4 EEL = 163331.0749 VDWAALS = 87543.6442 EELEC = -1234697.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 54549.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702943.9136 EKtot = 194115.5592 EPtot = -897059.4728 BOND = 9925.4250 ANGLE = 26226.9486 DIHED = 37932.4345 1-4 NB = 12636.7809 1-4 EEL = 163143.1151 VDWAALS = 88142.0914 EELEC = -1235066.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 54550.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702943.1127 EKtot = 193565.9095 EPtot = -896509.0221 BOND = 9961.9016 ANGLE = 26239.6143 DIHED = 37943.9632 1-4 NB = 12661.1741 1-4 EEL = 163258.5453 VDWAALS = 88157.6408 EELEC = -1234731.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 54551.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702942.5137 EKtot = 193933.1592 EPtot = -896875.6729 BOND = 10063.0194 ANGLE = 26353.2527 DIHED = 38068.5663 1-4 NB = 12574.9059 1-4 EEL = 163068.4445 VDWAALS = 87877.8973 EELEC = -1234881.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 54552.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702943.5651 EKtot = 193805.8394 EPtot = -896749.4045 BOND = 9862.2973 ANGLE = 26402.1830 DIHED = 37864.5403 1-4 NB = 12642.0234 1-4 EEL = 163234.4870 VDWAALS = 88366.8107 EELEC = -1235121.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 54553.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702945.1319 EKtot = 193808.2928 EPtot = -896753.4247 BOND = 10041.0464 ANGLE = 26343.3505 DIHED = 37894.0006 1-4 NB = 12629.6129 1-4 EEL = 163077.6643 VDWAALS = 88855.0954 EELEC = -1235594.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 54554.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702944.1415 EKtot = 193326.6798 EPtot = -896270.8213 BOND = 9853.0500 ANGLE = 26351.8884 DIHED = 37932.6595 1-4 NB = 12643.8354 1-4 EEL = 163530.4515 VDWAALS = 88116.5916 EELEC = -1234699.2976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 54555.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702944.8031 EKtot = 193899.7626 EPtot = -896844.5657 BOND = 9889.6028 ANGLE = 26083.1423 DIHED = 38054.6304 1-4 NB = 12638.0333 1-4 EEL = 163313.8979 VDWAALS = 88068.7313 EELEC = -1234892.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 54556.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702942.8841 EKtot = 193453.2455 EPtot = -896396.1297 BOND = 9956.7648 ANGLE = 26421.7488 DIHED = 38019.0038 1-4 NB = 12637.4564 1-4 EEL = 163255.9119 VDWAALS = 88042.3965 EELEC = -1234729.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 54557.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702943.1599 EKtot = 194013.2813 EPtot = -896956.4413 BOND = 9849.3521 ANGLE = 26208.3118 DIHED = 37926.3679 1-4 NB = 12573.7648 1-4 EEL = 163179.9510 VDWAALS = 87502.9136 EELEC = -1234197.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 54558.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702944.3682 EKtot = 193878.1804 EPtot = -896822.5486 BOND = 9738.9860 ANGLE = 26329.2898 DIHED = 37956.1689 1-4 NB = 12640.2878 1-4 EEL = 163252.0960 VDWAALS = 88718.2853 EELEC = -1235457.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 54559.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702942.3900 EKtot = 193579.5502 EPtot = -896521.9402 BOND = 9894.1477 ANGLE = 26169.6817 DIHED = 37971.4530 1-4 NB = 12727.3462 1-4 EEL = 163514.4589 VDWAALS = 88139.9237 EELEC = -1234938.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 54560.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702944.1186 EKtot = 193774.0002 EPtot = -896718.1187 BOND = 9865.9418 ANGLE = 26416.3535 DIHED = 37939.4302 1-4 NB = 12652.1823 1-4 EEL = 163227.1680 VDWAALS = 87815.7490 EELEC = -1234634.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 54561.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702942.6253 EKtot = 193909.6079 EPtot = -896852.2332 BOND = 9947.2792 ANGLE = 26147.6149 DIHED = 37871.8909 1-4 NB = 12573.6156 1-4 EEL = 163113.0008 VDWAALS = 87878.8317 EELEC = -1234384.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 54562.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702941.0619 EKtot = 193555.2650 EPtot = -896496.3269 BOND = 9876.8849 ANGLE = 26308.5062 DIHED = 37932.0969 1-4 NB = 12669.9430 1-4 EEL = 162945.5514 VDWAALS = 87743.5683 EELEC = -1233972.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 54563.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -702944.8579 EKtot = 193264.1149 EPtot = -896208.9728 BOND = 9856.1744 ANGLE = 26348.0837 DIHED = 38020.0116 1-4 NB = 12654.7568 1-4 EEL = 163408.5897 VDWAALS = 87903.0132 EELEC = -1234399.6021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 54564.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702946.2115 EKtot = 194092.2113 EPtot = -897038.4228 BOND = 9908.7669 ANGLE = 26227.2861 DIHED = 38004.5375 1-4 NB = 12646.9140 1-4 EEL = 163168.3490 VDWAALS = 88202.5155 EELEC = -1235196.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 54565.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702941.5653 EKtot = 193736.2277 EPtot = -896677.7930 BOND = 9961.5622 ANGLE = 26495.2100 DIHED = 37931.5440 1-4 NB = 12566.9508 1-4 EEL = 163342.4731 VDWAALS = 88401.1786 EELEC = -1235376.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 54566.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702944.4984 EKtot = 193819.5518 EPtot = -896764.0503 BOND = 9917.1116 ANGLE = 26215.2169 DIHED = 38092.8650 1-4 NB = 12625.5790 1-4 EEL = 163179.9661 VDWAALS = 88407.1101 EELEC = -1235201.8991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 54567.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702943.5183 EKtot = 193822.7509 EPtot = -896766.2692 BOND = 9947.7202 ANGLE = 26208.3524 DIHED = 38008.9223 1-4 NB = 12595.1922 1-4 EEL = 163187.1942 VDWAALS = 87801.4572 EELEC = -1234515.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 54568.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702944.6811 EKtot = 193544.5699 EPtot = -896489.2510 BOND = 9995.5839 ANGLE = 26237.7920 DIHED = 37876.0130 1-4 NB = 12565.4943 1-4 EEL = 163295.6090 VDWAALS = 88765.4860 EELEC = -1235225.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 54569.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702947.1863 EKtot = 193940.6093 EPtot = -896887.7956 BOND = 9832.6369 ANGLE = 26150.5031 DIHED = 37992.5573 1-4 NB = 12648.3256 1-4 EEL = 163082.8023 VDWAALS = 88326.1130 EELEC = -1234920.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 54570.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702941.7384 EKtot = 193412.0204 EPtot = -896353.7588 BOND = 9866.9202 ANGLE = 26447.5324 DIHED = 37968.5732 1-4 NB = 12612.8012 1-4 EEL = 162994.1885 VDWAALS = 87639.7747 EELEC = -1233883.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 54571.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702943.3810 EKtot = 194086.8445 EPtot = -897030.2255 BOND = 9872.9219 ANGLE = 26354.0447 DIHED = 37929.5282 1-4 NB = 12537.9516 1-4 EEL = 163392.3309 VDWAALS = 87865.6598 EELEC = -1234982.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 54572.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702944.8026 EKtot = 194217.5024 EPtot = -897162.3050 BOND = 10035.2647 ANGLE = 26101.9220 DIHED = 37798.8681 1-4 NB = 12591.1429 1-4 EEL = 163192.4305 VDWAALS = 86780.6703 EELEC = -1233662.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 54573.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702943.9621 EKtot = 193674.4972 EPtot = -896618.4593 BOND = 9819.5567 ANGLE = 26201.5224 DIHED = 37897.2316 1-4 NB = 12728.8512 1-4 EEL = 163241.2225 VDWAALS = 87243.9838 EELEC = -1233750.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 54574.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702943.9299 EKtot = 193820.9596 EPtot = -896764.8895 BOND = 9993.5619 ANGLE = 26294.0904 DIHED = 37925.8493 1-4 NB = 12621.0580 1-4 EEL = 163213.8953 VDWAALS = 87391.7935 EELEC = -1234205.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 54575.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702944.4480 EKtot = 193945.2087 EPtot = -896889.6567 BOND = 9919.6046 ANGLE = 26222.3153 DIHED = 37868.9619 1-4 NB = 12691.7136 1-4 EEL = 163376.3369 VDWAALS = 87873.7120 EELEC = -1234842.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 54576.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702943.6692 EKtot = 193368.7169 EPtot = -896312.3861 BOND = 9978.3166 ANGLE = 26315.2261 DIHED = 37950.6484 1-4 NB = 12633.0576 1-4 EEL = 163298.3022 VDWAALS = 87573.8110 EELEC = -1234061.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 54577.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702946.0104 EKtot = 194052.4134 EPtot = -896998.4237 BOND = 9951.1967 ANGLE = 26149.3553 DIHED = 37972.1848 1-4 NB = 12657.6436 1-4 EEL = 163202.8685 VDWAALS = 88141.8854 EELEC = -1235073.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 54578.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702946.3524 EKtot = 194006.9691 EPtot = -896953.3215 BOND = 9970.4632 ANGLE = 26320.8095 DIHED = 37903.1306 1-4 NB = 12651.1594 1-4 EEL = 163178.2178 VDWAALS = 88329.0328 EELEC = -1235306.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 54579.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702940.4145 EKtot = 193397.2144 EPtot = -896337.6288 BOND = 10031.0734 ANGLE = 26454.1497 DIHED = 37837.1422 1-4 NB = 12581.1883 1-4 EEL = 163115.4573 VDWAALS = 86909.2548 EELEC = -1233265.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 54580.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702939.9986 EKtot = 193565.3892 EPtot = -896505.3878 BOND = 9867.7547 ANGLE = 26431.3778 DIHED = 37901.8663 1-4 NB = 12667.3739 1-4 EEL = 163247.1838 VDWAALS = 87775.1150 EELEC = -1234396.0592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 54581.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702941.8786 EKtot = 193799.2313 EPtot = -896741.1100 BOND = 9892.9528 ANGLE = 26409.4800 DIHED = 38040.1505 1-4 NB = 12644.7667 1-4 EEL = 163055.1839 VDWAALS = 87197.4193 EELEC = -1233981.0633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 54582.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702943.0162 EKtot = 193474.3882 EPtot = -896417.4044 BOND = 9959.0205 ANGLE = 26257.4944 DIHED = 37895.7261 1-4 NB = 12623.9457 1-4 EEL = 163352.1695 VDWAALS = 87931.9711 EELEC = -1234437.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 54583.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702945.5944 EKtot = 193421.9719 EPtot = -896367.5663 BOND = 9743.5626 ANGLE = 26204.4670 DIHED = 37992.9110 1-4 NB = 12654.3019 1-4 EEL = 163268.1788 VDWAALS = 87849.5262 EELEC = -1234080.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 54584.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702943.8801 EKtot = 193808.1835 EPtot = -896752.0636 BOND = 9828.9914 ANGLE = 26479.6221 DIHED = 37854.2940 1-4 NB = 12610.3681 1-4 EEL = 163196.5198 VDWAALS = 87565.1332 EELEC = -1234286.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 54585.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702942.5526 EKtot = 194118.6044 EPtot = -897061.1570 BOND = 9973.1997 ANGLE = 26149.6125 DIHED = 37825.3731 1-4 NB = 12696.9737 1-4 EEL = 163182.8813 VDWAALS = 88104.2553 EELEC = -1234993.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 54586.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702943.1380 EKtot = 193809.1991 EPtot = -896752.3371 BOND = 9914.5405 ANGLE = 26335.9346 DIHED = 37952.7848 1-4 NB = 12604.2524 1-4 EEL = 162989.8239 VDWAALS = 87337.7858 EELEC = -1233887.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 54587.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -702937.9461 EKtot = 193081.7651 EPtot = -896019.7112 BOND = 10061.9169 ANGLE = 26433.6915 DIHED = 37940.2610 1-4 NB = 12569.5439 1-4 EEL = 163131.4816 VDWAALS = 88151.6643 EELEC = -1234308.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 54588.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702944.8315 EKtot = 193573.2695 EPtot = -896518.1010 BOND = 9985.6995 ANGLE = 26359.9195 DIHED = 38056.5793 1-4 NB = 12604.6859 1-4 EEL = 163205.1114 VDWAALS = 87424.6651 EELEC = -1234154.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 54589.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702945.5949 EKtot = 193808.6415 EPtot = -896754.2363 BOND = 10048.3856 ANGLE = 26046.2850 DIHED = 37999.0147 1-4 NB = 12631.8428 1-4 EEL = 163295.0154 VDWAALS = 88403.7744 EELEC = -1235178.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 54590.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702943.3475 EKtot = 194037.8280 EPtot = -896981.1755 BOND = 9916.5839 ANGLE = 26237.9754 DIHED = 37994.8221 1-4 NB = 12714.7080 1-4 EEL = 163213.3817 VDWAALS = 87749.1617 EELEC = -1234807.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 54591.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702944.8996 EKtot = 193732.8002 EPtot = -896677.6998 BOND = 9874.0707 ANGLE = 26293.6894 DIHED = 38064.9198 1-4 NB = 12677.4187 1-4 EEL = 163263.5161 VDWAALS = 87740.1883 EELEC = -1234591.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 54592.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702940.3063 EKtot = 194170.3363 EPtot = -897110.6427 BOND = 10024.1099 ANGLE = 26379.2120 DIHED = 37978.0834 1-4 NB = 12557.0886 1-4 EEL = 163111.5359 VDWAALS = 88414.8071 EELEC = -1235575.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 54593.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702946.3621 EKtot = 194060.4269 EPtot = -897006.7890 BOND = 9897.6511 ANGLE = 26156.6464 DIHED = 37867.0879 1-4 NB = 12683.2527 1-4 EEL = 163367.8489 VDWAALS = 87833.3393 EELEC = -1234812.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 54594.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702944.3809 EKtot = 193786.8832 EPtot = -896731.2640 BOND = 9968.3960 ANGLE = 26241.7517 DIHED = 37984.7791 1-4 NB = 12690.4028 1-4 EEL = 163233.4677 VDWAALS = 88109.6418 EELEC = -1234959.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 54595.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702944.4009 EKtot = 193655.9342 EPtot = -896600.3351 BOND = 10004.1365 ANGLE = 26416.5218 DIHED = 37974.5721 1-4 NB = 12620.0883 1-4 EEL = 163113.9091 VDWAALS = 88097.0904 EELEC = -1234826.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 54596.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702944.1364 EKtot = 193286.1575 EPtot = -896230.2939 BOND = 10077.2867 ANGLE = 26450.5133 DIHED = 38054.8366 1-4 NB = 12634.3019 1-4 EEL = 163034.8378 VDWAALS = 87862.6724 EELEC = -1234344.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 54597.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702945.5974 EKtot = 193441.1057 EPtot = -896386.7031 BOND = 9936.8521 ANGLE = 26371.7457 DIHED = 37949.1462 1-4 NB = 12639.8540 1-4 EEL = 163212.6333 VDWAALS = 87490.2480 EELEC = -1233987.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 54598.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702943.8181 EKtot = 193621.0508 EPtot = -896564.8689 BOND = 9864.9213 ANGLE = 26244.7825 DIHED = 37870.6049 1-4 NB = 12732.8051 1-4 EEL = 163122.1821 VDWAALS = 88443.0254 EELEC = -1234843.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 54599.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702945.9256 EKtot = 193613.0749 EPtot = -896559.0005 BOND = 9788.3166 ANGLE = 26313.6731 DIHED = 37897.0879 1-4 NB = 12699.6435 1-4 EEL = 163267.6665 VDWAALS = 88324.7747 EELEC = -1234850.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 54600.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -702945.4677 EKtot = 194363.3189 EPtot = -897308.7867 BOND = 9922.5594 ANGLE = 26114.9320 DIHED = 37904.0810 1-4 NB = 12728.9745 1-4 EEL = 163313.0444 VDWAALS = 88469.1061 EELEC = -1235761.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 54601.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702940.9902 EKtot = 193871.9222 EPtot = -896812.9125 BOND = 10071.4524 ANGLE = 26154.9252 DIHED = 37931.0567 1-4 NB = 12644.3380 1-4 EEL = 163182.0236 VDWAALS = 88144.3068 EELEC = -1234941.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 54602.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702948.1363 EKtot = 194133.0965 EPtot = -897081.2328 BOND = 9970.8878 ANGLE = 26168.4096 DIHED = 37894.4296 1-4 NB = 12608.8831 1-4 EEL = 163294.9540 VDWAALS = 88671.4868 EELEC = -1235690.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 54603.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702950.4871 EKtot = 194234.6301 EPtot = -897185.1172 BOND = 9823.6113 ANGLE = 26161.3752 DIHED = 37919.7821 1-4 NB = 12602.8799 1-4 EEL = 163153.6632 VDWAALS = 88294.0190 EELEC = -1235140.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 54604.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702945.8466 EKtot = 193550.4039 EPtot = -896496.2505 BOND = 9880.8070 ANGLE = 26125.6208 DIHED = 37995.0028 1-4 NB = 12691.5183 1-4 EEL = 163350.0538 VDWAALS = 87914.6278 EELEC = -1234453.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 54605.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702942.1952 EKtot = 193435.5955 EPtot = -896377.7907 BOND = 10017.9800 ANGLE = 26249.9509 DIHED = 37973.1896 1-4 NB = 12623.5508 1-4 EEL = 163197.3365 VDWAALS = 87574.7308 EELEC = -1234014.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 54606.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702940.2615 EKtot = 193574.3399 EPtot = -896514.6014 BOND = 9878.9589 ANGLE = 26315.4489 DIHED = 38017.0166 1-4 NB = 12616.6329 1-4 EEL = 162951.9906 VDWAALS = 87959.0229 EELEC = -1234253.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 54607.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702942.4842 EKtot = 193655.8866 EPtot = -896598.3708 BOND = 9797.0034 ANGLE = 26227.7540 DIHED = 37819.0248 1-4 NB = 12613.5285 1-4 EEL = 163088.1879 VDWAALS = 87459.5437 EELEC = -1233603.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 54608.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702940.8769 EKtot = 193577.5584 EPtot = -896518.4353 BOND = 9880.3065 ANGLE = 26345.6339 DIHED = 37943.5533 1-4 NB = 12535.3618 1-4 EEL = 162963.3344 VDWAALS = 87930.2045 EELEC = -1234116.8296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 54609.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702944.7814 EKtot = 193682.4826 EPtot = -896627.2640 BOND = 9818.3779 ANGLE = 26139.3439 DIHED = 37936.6992 1-4 NB = 12764.2982 1-4 EEL = 163347.8115 VDWAALS = 88406.0206 EELEC = -1235039.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 54610.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -702936.2437 EKtot = 192782.2085 EPtot = -895718.4522 BOND = 10013.2609 ANGLE = 26315.9224 DIHED = 37959.2751 1-4 NB = 12635.2287 1-4 EEL = 163003.7322 VDWAALS = 87721.8106 EELEC = -1233367.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 54611.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702945.2303 EKtot = 193974.9765 EPtot = -896920.2068 BOND = 9890.0944 ANGLE = 26066.4488 DIHED = 37933.6045 1-4 NB = 12618.2549 1-4 EEL = 163143.0758 VDWAALS = 87996.8696 EELEC = -1234568.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 54612.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702943.2023 EKtot = 194002.2646 EPtot = -896945.4668 BOND = 9770.4898 ANGLE = 26403.0183 DIHED = 37967.2579 1-4 NB = 12538.3962 1-4 EEL = 163168.9209 VDWAALS = 88091.8517 EELEC = -1234885.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 54613.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702945.3257 EKtot = 194199.5760 EPtot = -897144.9017 BOND = 9898.8448 ANGLE = 26190.8088 DIHED = 37842.6059 1-4 NB = 12618.9867 1-4 EEL = 163141.3047 VDWAALS = 87950.4917 EELEC = -1234787.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 54614.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702940.9602 EKtot = 193567.6726 EPtot = -896508.6328 BOND = 9896.8193 ANGLE = 26339.7604 DIHED = 37990.8125 1-4 NB = 12664.1850 1-4 EEL = 163124.0780 VDWAALS = 88013.2091 EELEC = -1234537.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 54615.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702944.9394 EKtot = 193949.3363 EPtot = -896894.2758 BOND = 9969.6677 ANGLE = 26111.9559 DIHED = 37969.3313 1-4 NB = 12674.3611 1-4 EEL = 163196.5066 VDWAALS = 87046.4018 EELEC = -1233862.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 54616.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702945.6928 EKtot = 193803.9842 EPtot = -896749.6770 BOND = 9944.7030 ANGLE = 26274.4374 DIHED = 38015.1729 1-4 NB = 12683.8510 1-4 EEL = 163237.9936 VDWAALS = 88854.1430 EELEC = -1235759.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 54617.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702942.8606 EKtot = 193670.4824 EPtot = -896613.3430 BOND = 9874.0044 ANGLE = 26289.0270 DIHED = 38000.0410 1-4 NB = 12645.4213 1-4 EEL = 163156.9881 VDWAALS = 88006.1339 EELEC = -1234584.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 54618.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702943.8440 EKtot = 193566.2427 EPtot = -896510.0867 BOND = 9979.6530 ANGLE = 26194.0693 DIHED = 37864.4910 1-4 NB = 12560.7626 1-4 EEL = 162976.2280 VDWAALS = 87893.1747 EELEC = -1233978.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 54619.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702944.6078 EKtot = 193735.3019 EPtot = -896679.9097 BOND = 9943.9185 ANGLE = 26205.2487 DIHED = 37888.9697 1-4 NB = 12568.9647 1-4 EEL = 162991.6217 VDWAALS = 87452.5263 EELEC = -1233731.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 54620.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -702941.3465 EKtot = 193096.6316 EPtot = -896037.9781 BOND = 9902.5227 ANGLE = 26158.8332 DIHED = 38032.4786 1-4 NB = 12618.0591 1-4 EEL = 163173.1941 VDWAALS = 87819.0392 EELEC = -1233742.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 54621.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702941.3918 EKtot = 193486.9472 EPtot = -896428.3390 BOND = 9909.9399 ANGLE = 26212.5056 DIHED = 38053.1176 1-4 NB = 12643.5938 1-4 EEL = 163129.5179 VDWAALS = 88588.0612 EELEC = -1234965.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 54622.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702942.7344 EKtot = 193747.1348 EPtot = -896689.8692 BOND = 9849.2744 ANGLE = 26224.3686 DIHED = 37994.9759 1-4 NB = 12701.1602 1-4 EEL = 163371.1247 VDWAALS = 88916.4377 EELEC = -1235747.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 54623.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702948.6307 EKtot = 194229.3235 EPtot = -897177.9542 BOND = 9866.3842 ANGLE = 26182.2034 DIHED = 37900.3036 1-4 NB = 12651.9445 1-4 EEL = 163057.1231 VDWAALS = 88547.6539 EELEC = -1235383.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 54624.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702946.1012 EKtot = 193977.3504 EPtot = -896923.4516 BOND = 9841.1836 ANGLE = 26112.1179 DIHED = 37984.2234 1-4 NB = 12621.2320 1-4 EEL = 163229.2381 VDWAALS = 87207.7126 EELEC = -1233919.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 54625.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702940.0058 EKtot = 193766.8849 EPtot = -896706.8907 BOND = 9972.2688 ANGLE = 26302.3390 DIHED = 37995.7540 1-4 NB = 12642.3539 1-4 EEL = 163140.5118 VDWAALS = 88338.6046 EELEC = -1235098.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 54626.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702941.8775 EKtot = 193926.3067 EPtot = -896868.1842 BOND = 9864.0320 ANGLE = 26444.1909 DIHED = 37980.8434 1-4 NB = 12644.3692 1-4 EEL = 163210.1199 VDWAALS = 88235.1126 EELEC = -1235246.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 54627.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702945.0100 EKtot = 194066.5105 EPtot = -897011.5204 BOND = 10036.9268 ANGLE = 26208.9116 DIHED = 37885.2704 1-4 NB = 12547.9896 1-4 EEL = 162976.0876 VDWAALS = 88614.4000 EELEC = -1235281.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 54628.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -702945.0705 EKtot = 194274.5540 EPtot = -897219.6245 BOND = 9808.3444 ANGLE = 26276.8297 DIHED = 37951.1324 1-4 NB = 12596.3412 1-4 EEL = 163121.4891 VDWAALS = 87784.5938 EELEC = -1234758.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 54629.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702947.4515 EKtot = 194078.7131 EPtot = -897026.1646 BOND = 9904.4715 ANGLE = 26150.0787 DIHED = 38070.5493 1-4 NB = 12701.7960 1-4 EEL = 163202.8251 VDWAALS = 88094.5766 EELEC = -1235150.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 54630.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702945.3319 EKtot = 194010.8766 EPtot = -896956.2086 BOND = 9759.5510 ANGLE = 26384.0501 DIHED = 37992.6518 1-4 NB = 12649.1001 1-4 EEL = 163122.5571 VDWAALS = 88258.5972 EELEC = -1235122.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 54631.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702940.1804 EKtot = 193547.1524 EPtot = -896487.3328 BOND = 9910.4850 ANGLE = 26234.5185 DIHED = 37917.1134 1-4 NB = 12657.0764 1-4 EEL = 163139.2120 VDWAALS = 87743.3858 EELEC = -1234089.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 54632.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702938.5705 EKtot = 193705.4745 EPtot = -896644.0450 BOND = 9883.4575 ANGLE = 26524.2500 DIHED = 37998.1814 1-4 NB = 12655.2970 1-4 EEL = 163090.8943 VDWAALS = 87207.0240 EELEC = -1234003.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 54633.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702943.6907 EKtot = 194203.1058 EPtot = -897146.7965 BOND = 9901.0610 ANGLE = 26280.2924 DIHED = 37977.3133 1-4 NB = 12726.4911 1-4 EEL = 163331.4123 VDWAALS = 88110.6530 EELEC = -1235474.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 54634.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702944.3666 EKtot = 193734.3107 EPtot = -896678.6772 BOND = 9932.1678 ANGLE = 26226.8627 DIHED = 37933.1625 1-4 NB = 12723.9563 1-4 EEL = 163155.9651 VDWAALS = 87930.7741 EELEC = -1234581.5656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 54635.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702945.0716 EKtot = 194173.6513 EPtot = -897118.7228 BOND = 9873.0804 ANGLE = 26304.7370 DIHED = 37897.9162 1-4 NB = 12579.8673 1-4 EEL = 163054.8058 VDWAALS = 88552.4361 EELEC = -1235381.5656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 54636.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702940.6880 EKtot = 193626.3449 EPtot = -896567.0329 BOND = 10014.5250 ANGLE = 26438.7951 DIHED = 38001.4644 1-4 NB = 12697.4001 1-4 EEL = 163008.3538 VDWAALS = 87900.4749 EELEC = -1234628.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 54637.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702943.2612 EKtot = 193482.3556 EPtot = -896425.6168 BOND = 9906.4460 ANGLE = 26300.0762 DIHED = 37911.8444 1-4 NB = 12618.2377 1-4 EEL = 163315.7211 VDWAALS = 88266.0091 EELEC = -1234743.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 54638.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702941.4657 EKtot = 193851.5316 EPtot = -896792.9973 BOND = 9909.6197 ANGLE = 26443.7305 DIHED = 37868.6550 1-4 NB = 12660.6173 1-4 EEL = 163138.7042 VDWAALS = 88399.2536 EELEC = -1235213.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 54639.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702942.4408 EKtot = 193753.0705 EPtot = -896695.5113 BOND = 9926.5352 ANGLE = 26290.9505 DIHED = 37846.7608 1-4 NB = 12541.1965 1-4 EEL = 163112.8566 VDWAALS = 87941.7536 EELEC = -1234355.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 54640.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702938.9663 EKtot = 193741.9282 EPtot = -896680.8945 BOND = 9997.6611 ANGLE = 26316.9146 DIHED = 38003.8943 1-4 NB = 12566.1972 1-4 EEL = 162972.5821 VDWAALS = 87837.8950 EELEC = -1234376.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 54641.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702943.1060 EKtot = 193924.7179 EPtot = -896867.8238 BOND = 10034.6006 ANGLE = 26200.6365 DIHED = 38009.2288 1-4 NB = 12604.8299 1-4 EEL = 163220.8105 VDWAALS = 87525.8396 EELEC = -1234463.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 54642.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702937.1556 EKtot = 193803.9983 EPtot = -896741.1539 BOND = 10009.3725 ANGLE = 26215.9634 DIHED = 37951.3097 1-4 NB = 12595.7183 1-4 EEL = 163217.4864 VDWAALS = 88773.7024 EELEC = -1235504.7066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 54643.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702943.3541 EKtot = 193802.3502 EPtot = -896745.7043 BOND = 9910.3110 ANGLE = 26370.7527 DIHED = 38025.5453 1-4 NB = 12633.9774 1-4 EEL = 163081.3017 VDWAALS = 87365.4067 EELEC = -1234132.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 54644.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702941.7490 EKtot = 194066.2690 EPtot = -897008.0179 BOND = 9860.5481 ANGLE = 26228.4400 DIHED = 38043.6780 1-4 NB = 12667.7584 1-4 EEL = 163175.1636 VDWAALS = 88572.7008 EELEC = -1235556.3068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 54645.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702943.3393 EKtot = 193506.7250 EPtot = -896450.0643 BOND = 9907.2733 ANGLE = 26169.8625 DIHED = 38103.0440 1-4 NB = 12663.8995 1-4 EEL = 163113.3108 VDWAALS = 87468.4087 EELEC = -1233875.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 54646.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702940.8219 EKtot = 193634.0369 EPtot = -896574.8588 BOND = 9910.4880 ANGLE = 26407.9417 DIHED = 37943.2714 1-4 NB = 12532.4528 1-4 EEL = 163102.1173 VDWAALS = 88888.7443 EELEC = -1235359.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 54647.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702939.2669 EKtot = 193412.6822 EPtot = -896351.9491 BOND = 10016.1106 ANGLE = 26403.8197 DIHED = 38048.5939 1-4 NB = 12567.3879 1-4 EEL = 163079.6729 VDWAALS = 88124.6314 EELEC = -1234592.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 54648.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702940.0435 EKtot = 193904.7496 EPtot = -896844.7931 BOND = 9967.9205 ANGLE = 26352.2570 DIHED = 37948.0006 1-4 NB = 12629.3357 1-4 EEL = 163078.4311 VDWAALS = 87252.9094 EELEC = -1234073.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 54649.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702941.4545 EKtot = 193751.4426 EPtot = -896692.8971 BOND = 9985.7842 ANGLE = 26109.7039 DIHED = 38026.1698 1-4 NB = 12682.3987 1-4 EEL = 163273.6809 VDWAALS = 88087.0242 EELEC = -1234857.6589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 54650.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702943.8383 EKtot = 193812.2961 EPtot = -896756.1344 BOND = 9788.7721 ANGLE = 26146.3566 DIHED = 37939.1281 1-4 NB = 12637.8485 1-4 EEL = 163334.6928 VDWAALS = 88176.1629 EELEC = -1234779.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 54651.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -702945.7898 EKtot = 194332.4566 EPtot = -897278.2465 BOND = 9953.9393 ANGLE = 26203.4151 DIHED = 37986.7435 1-4 NB = 12611.1634 1-4 EEL = 163218.4829 VDWAALS = 88483.8762 EELEC = -1235735.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 54652.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702943.0376 EKtot = 193688.1558 EPtot = -896631.1933 BOND = 9931.5380 ANGLE = 26329.3519 DIHED = 37859.7600 1-4 NB = 12691.3499 1-4 EEL = 163184.2987 VDWAALS = 88720.4866 EELEC = -1235347.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 54653.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702941.1613 EKtot = 193672.0895 EPtot = -896613.2509 BOND = 10051.2438 ANGLE = 26188.6647 DIHED = 37911.4636 1-4 NB = 12593.9494 1-4 EEL = 162877.7697 VDWAALS = 87945.8705 EELEC = -1234182.2125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 54654.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702944.6552 EKtot = 194218.8261 EPtot = -897163.4813 BOND = 9923.0143 ANGLE = 26177.3832 DIHED = 37905.8218 1-4 NB = 12672.5168 1-4 EEL = 163125.4215 VDWAALS = 88090.5170 EELEC = -1235058.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 54655.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702942.7496 EKtot = 193380.6414 EPtot = -896323.3910 BOND = 9843.7438 ANGLE = 26332.5127 DIHED = 37933.4093 1-4 NB = 12577.1948 1-4 EEL = 163071.9093 VDWAALS = 87657.4493 EELEC = -1233739.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 54656.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702939.6099 EKtot = 193394.6642 EPtot = -896334.2741 BOND = 9987.8348 ANGLE = 26351.9807 DIHED = 38038.2230 1-4 NB = 12557.2033 1-4 EEL = 162960.9672 VDWAALS = 88147.9171 EELEC = -1234378.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 54657.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702940.3237 EKtot = 193994.1984 EPtot = -896934.5221 BOND = 9947.7821 ANGLE = 26367.2559 DIHED = 37905.8143 1-4 NB = 12642.6613 1-4 EEL = 163052.2264 VDWAALS = 87506.9133 EELEC = -1234357.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 54658.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702941.8955 EKtot = 193995.2777 EPtot = -896937.1732 BOND = 9986.4017 ANGLE = 26259.5188 DIHED = 37836.5089 1-4 NB = 12560.8738 1-4 EEL = 163224.2356 VDWAALS = 87774.8922 EELEC = -1234579.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 54659.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702938.1593 EKtot = 193649.8874 EPtot = -896588.0468 BOND = 9966.4408 ANGLE = 26139.1429 DIHED = 37987.6370 1-4 NB = 12669.3141 1-4 EEL = 163134.5771 VDWAALS = 87747.6572 EELEC = -1234232.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 54660.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702940.0138 EKtot = 193559.2862 EPtot = -896499.3000 BOND = 10084.7833 ANGLE = 26126.1276 DIHED = 37971.2606 1-4 NB = 12641.0151 1-4 EEL = 163089.6813 VDWAALS = 87723.4958 EELEC = -1234135.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 54661.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702942.1087 EKtot = 193540.2341 EPtot = -896482.3427 BOND = 9751.8589 ANGLE = 26290.7540 DIHED = 38032.3386 1-4 NB = 12676.0314 1-4 EEL = 163208.3597 VDWAALS = 87375.9792 EELEC = -1233817.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 54662.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702944.6119 EKtot = 193704.3966 EPtot = -896649.0085 BOND = 9987.3624 ANGLE = 26215.0738 DIHED = 37936.7290 1-4 NB = 12653.9228 1-4 EEL = 163212.6019 VDWAALS = 87779.0652 EELEC = -1234433.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 54663.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702942.3863 EKtot = 193554.6786 EPtot = -896497.0650 BOND = 9987.6778 ANGLE = 26359.4778 DIHED = 37886.6270 1-4 NB = 12656.6354 1-4 EEL = 163117.2321 VDWAALS = 88351.5259 EELEC = -1234856.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 54664.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702941.2732 EKtot = 194012.6270 EPtot = -896953.9002 BOND = 10013.5250 ANGLE = 26279.1020 DIHED = 37970.4392 1-4 NB = 12676.5348 1-4 EEL = 162993.6251 VDWAALS = 88570.1708 EELEC = -1235457.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 54665.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702942.5046 EKtot = 193663.5357 EPtot = -896606.0403 BOND = 10008.1226 ANGLE = 26214.7371 DIHED = 37887.7585 1-4 NB = 12708.4683 1-4 EEL = 163266.1468 VDWAALS = 88824.8857 EELEC = -1235516.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 54666.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702939.9606 EKtot = 193450.2373 EPtot = -896390.1979 BOND = 9926.0871 ANGLE = 26149.8925 DIHED = 38077.0523 1-4 NB = 12654.8551 1-4 EEL = 163137.4092 VDWAALS = 87932.8075 EELEC = -1234268.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 54667.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702940.2627 EKtot = 193535.0412 EPtot = -896475.3039 BOND = 9914.0016 ANGLE = 26339.7339 DIHED = 37925.8315 1-4 NB = 12695.5818 1-4 EEL = 163290.5762 VDWAALS = 88573.5632 EELEC = -1235214.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 54668.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702943.2093 EKtot = 193569.4969 EPtot = -896512.7062 BOND = 10015.6247 ANGLE = 26095.1833 DIHED = 37977.8199 1-4 NB = 12625.3184 1-4 EEL = 163015.8097 VDWAALS = 88680.9866 EELEC = -1234923.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 54669.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702941.8742 EKtot = 193853.4213 EPtot = -896795.2955 BOND = 9999.1373 ANGLE = 26292.9820 DIHED = 37957.7046 1-4 NB = 12662.5986 1-4 EEL = 163218.0176 VDWAALS = 87748.7134 EELEC = -1234674.4491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 54670.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702943.8164 EKtot = 193369.6428 EPtot = -896313.4593 BOND = 9962.6252 ANGLE = 26323.0873 DIHED = 38054.8543 1-4 NB = 12668.8183 1-4 EEL = 163262.3359 VDWAALS = 86933.5278 EELEC = -1233518.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 54671.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702944.0942 EKtot = 193911.3232 EPtot = -896855.4174 BOND = 10029.1560 ANGLE = 26266.8856 DIHED = 38001.0780 1-4 NB = 12657.8178 1-4 EEL = 162984.2862 VDWAALS = 88373.5160 EELEC = -1235168.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 54672.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702945.7596 EKtot = 194074.5732 EPtot = -897020.3328 BOND = 9922.0785 ANGLE = 26102.4117 DIHED = 37989.9884 1-4 NB = 12731.2942 1-4 EEL = 163218.7495 VDWAALS = 88311.3119 EELEC = -1235296.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 54673.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702944.9393 EKtot = 193645.4482 EPtot = -896590.3875 BOND = 9953.1247 ANGLE = 26231.5089 DIHED = 37915.2841 1-4 NB = 12675.3166 1-4 EEL = 163282.5761 VDWAALS = 87728.5160 EELEC = -1234376.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 54674.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702942.6615 EKtot = 194184.1728 EPtot = -897126.8343 BOND = 9920.6459 ANGLE = 26201.1999 DIHED = 37961.3441 1-4 NB = 12648.4593 1-4 EEL = 163060.3616 VDWAALS = 88118.6097 EELEC = -1235037.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 54675.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702942.5190 EKtot = 194173.5469 EPtot = -897116.0659 BOND = 9920.3714 ANGLE = 26092.6188 DIHED = 37984.6394 1-4 NB = 12608.6293 1-4 EEL = 163112.7394 VDWAALS = 87293.1393 EELEC = -1234128.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 54676.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702941.6904 EKtot = 193698.7517 EPtot = -896640.4420 BOND = 9862.9008 ANGLE = 26058.4980 DIHED = 37909.8395 1-4 NB = 12607.9550 1-4 EEL = 163231.2729 VDWAALS = 87885.6770 EELEC = -1234196.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 54677.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702944.8258 EKtot = 193767.6861 EPtot = -896712.5118 BOND = 9975.4919 ANGLE = 26383.9884 DIHED = 37891.1113 1-4 NB = 12703.2113 1-4 EEL = 163340.5330 VDWAALS = 88176.1785 EELEC = -1235183.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 54678.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702941.5843 EKtot = 193800.4568 EPtot = -896742.0411 BOND = 10032.4377 ANGLE = 26387.9708 DIHED = 37951.3611 1-4 NB = 12604.2978 1-4 EEL = 163361.9210 VDWAALS = 87795.0340 EELEC = -1234875.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 54679.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702942.2976 EKtot = 193628.2654 EPtot = -896570.5630 BOND = 9871.1799 ANGLE = 26313.9693 DIHED = 37919.7214 1-4 NB = 12680.9709 1-4 EEL = 163409.5088 VDWAALS = 88297.2451 EELEC = -1235063.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 54680.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702942.8753 EKtot = 193514.1089 EPtot = -896456.9843 BOND = 9894.8345 ANGLE = 26358.2490 DIHED = 38035.0187 1-4 NB = 12623.2167 1-4 EEL = 163050.2600 VDWAALS = 87292.3442 EELEC = -1233710.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 54681.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702944.4858 EKtot = 193847.9667 EPtot = -896792.4525 BOND = 9982.6616 ANGLE = 26118.7328 DIHED = 37969.1507 1-4 NB = 12640.5637 1-4 EEL = 163236.9021 VDWAALS = 87926.2789 EELEC = -1234666.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 54682.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702944.7810 EKtot = 194176.0430 EPtot = -897120.8240 BOND = 9801.1704 ANGLE = 26155.7981 DIHED = 37829.5558 1-4 NB = 12585.5236 1-4 EEL = 163311.3278 VDWAALS = 87655.4146 EELEC = -1234459.6143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 54683.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702946.9843 EKtot = 194166.1439 EPtot = -897113.1282 BOND = 9973.2192 ANGLE = 25891.6332 DIHED = 37915.0607 1-4 NB = 12608.8429 1-4 EEL = 163202.7060 VDWAALS = 87659.4574 EELEC = -1234364.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 54684.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702944.1149 EKtot = 193490.0124 EPtot = -896434.1273 BOND = 10034.2815 ANGLE = 26097.1306 DIHED = 38009.1918 1-4 NB = 12626.5379 1-4 EEL = 163152.0178 VDWAALS = 88041.5791 EELEC = -1234394.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 54685.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702941.3033 EKtot = 193306.7626 EPtot = -896248.0659 BOND = 10029.3225 ANGLE = 26247.7320 DIHED = 37986.1911 1-4 NB = 12597.0894 1-4 EEL = 163229.2730 VDWAALS = 88046.8284 EELEC = -1234384.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 54686.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702946.4153 EKtot = 193470.9622 EPtot = -896417.3775 BOND = 9909.2638 ANGLE = 26224.1548 DIHED = 37886.6785 1-4 NB = 12733.2578 1-4 EEL = 163203.3507 VDWAALS = 87266.4996 EELEC = -1233640.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 54687.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702943.2873 EKtot = 193430.5491 EPtot = -896373.8364 BOND = 10028.9818 ANGLE = 26204.4069 DIHED = 38051.8854 1-4 NB = 12647.2284 1-4 EEL = 163259.3894 VDWAALS = 88573.0613 EELEC = -1235138.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 54688.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702939.3375 EKtot = 193977.5537 EPtot = -896916.8912 BOND = 10036.1242 ANGLE = 26241.1721 DIHED = 37855.3075 1-4 NB = 12662.3117 1-4 EEL = 163341.7685 VDWAALS = 87453.1364 EELEC = -1234506.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 54689.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702943.6588 EKtot = 193845.9377 EPtot = -896789.5965 BOND = 9957.1348 ANGLE = 26040.9339 DIHED = 37933.2316 1-4 NB = 12644.2712 1-4 EEL = 163174.8328 VDWAALS = 88263.0115 EELEC = -1234803.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 54690.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702940.2140 EKtot = 193879.1736 EPtot = -896819.3876 BOND = 9942.3763 ANGLE = 26310.4712 DIHED = 37853.5332 1-4 NB = 12523.2640 1-4 EEL = 162978.9445 VDWAALS = 88167.5262 EELEC = -1234595.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 54691.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702943.8319 EKtot = 193899.6730 EPtot = -896843.5048 BOND = 10042.7857 ANGLE = 26176.6090 DIHED = 37964.5569 1-4 NB = 12516.1373 1-4 EEL = 163054.3278 VDWAALS = 88237.4366 EELEC = -1234835.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 54692.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702944.0775 EKtot = 194072.4099 EPtot = -897016.4874 BOND = 9949.7565 ANGLE = 26291.2138 DIHED = 37944.7934 1-4 NB = 12593.0906 1-4 EEL = 162961.7790 VDWAALS = 87537.0213 EELEC = -1234294.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 54693.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702943.9708 EKtot = 193734.2230 EPtot = -896678.1938 BOND = 9901.3790 ANGLE = 26236.1034 DIHED = 37805.3615 1-4 NB = 12652.1507 1-4 EEL = 163088.5709 VDWAALS = 88458.6962 EELEC = -1234820.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 54694.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702943.8475 EKtot = 193571.6537 EPtot = -896515.5012 BOND = 9892.1803 ANGLE = 26284.7908 DIHED = 37903.4917 1-4 NB = 12609.0740 1-4 EEL = 163231.0511 VDWAALS = 86908.2487 EELEC = -1233344.3378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 54695.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702943.7316 EKtot = 193957.9965 EPtot = -896901.7281 BOND = 9966.1529 ANGLE = 26276.1847 DIHED = 37910.3820 1-4 NB = 12576.9433 1-4 EEL = 163136.5545 VDWAALS = 88137.4149 EELEC = -1234905.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 54696.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702945.0670 EKtot = 193781.9859 EPtot = -896727.0529 BOND = 9925.3085 ANGLE = 26265.0884 DIHED = 37878.7025 1-4 NB = 12654.2169 1-4 EEL = 163215.8111 VDWAALS = 88304.8886 EELEC = -1234971.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 54697.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702942.5005 EKtot = 193748.8875 EPtot = -896691.3880 BOND = 9915.2243 ANGLE = 26346.2714 DIHED = 37840.8827 1-4 NB = 12660.1659 1-4 EEL = 163197.1815 VDWAALS = 88470.3965 EELEC = -1235121.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 54698.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702945.1292 EKtot = 194117.4961 EPtot = -897062.6253 BOND = 9958.7307 ANGLE = 26317.8228 DIHED = 37881.8190 1-4 NB = 12506.8650 1-4 EEL = 163181.7840 VDWAALS = 88499.7538 EELEC = -1235409.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 54699.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702943.0769 EKtot = 193231.9772 EPtot = -896175.0540 BOND = 9965.5045 ANGLE = 26219.8371 DIHED = 37910.6803 1-4 NB = 12675.5216 1-4 EEL = 163186.3689 VDWAALS = 88176.0311 EELEC = -1234308.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 54700.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -702945.8120 EKtot = 193139.2055 EPtot = -896085.0175 BOND = 10010.6365 ANGLE = 26329.6658 DIHED = 37915.3880 1-4 NB = 12630.0879 1-4 EEL = 163093.2699 VDWAALS = 88420.9913 EELEC = -1234485.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 54701.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702946.7402 EKtot = 193867.7694 EPtot = -896814.5096 BOND = 9976.4065 ANGLE = 26238.8109 DIHED = 37917.9764 1-4 NB = 12665.2051 1-4 EEL = 163143.3017 VDWAALS = 88225.5476 EELEC = -1234981.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 54702.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702943.3219 EKtot = 193835.0929 EPtot = -896778.4147 BOND = 9957.4471 ANGLE = 26338.7582 DIHED = 37920.2116 1-4 NB = 12679.7034 1-4 EEL = 163031.3032 VDWAALS = 88123.4223 EELEC = -1234829.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 54703.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702944.9560 EKtot = 193527.5943 EPtot = -896472.5503 BOND = 10037.7514 ANGLE = 26024.4576 DIHED = 37951.2434 1-4 NB = 12632.9482 1-4 EEL = 163182.1867 VDWAALS = 87703.3270 EELEC = -1234004.4646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 54704.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702943.6908 EKtot = 193999.3462 EPtot = -896943.0371 BOND = 9835.0520 ANGLE = 26079.4377 DIHED = 37929.1505 1-4 NB = 12626.4553 1-4 EEL = 163165.4809 VDWAALS = 87757.9700 EELEC = -1234336.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 54705.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -702943.1911 EKtot = 194347.8418 EPtot = -897291.0329 BOND = 9914.2396 ANGLE = 26094.9527 DIHED = 37844.1113 1-4 NB = 12590.0332 1-4 EEL = 163191.5363 VDWAALS = 88548.2463 EELEC = -1235474.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 54706.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702947.1933 EKtot = 193861.7026 EPtot = -896808.8959 BOND = 9823.8859 ANGLE = 26063.8780 DIHED = 37842.2599 1-4 NB = 12660.4555 1-4 EEL = 163095.9795 VDWAALS = 87541.7719 EELEC = -1233837.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 54707.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702942.7593 EKtot = 193864.9293 EPtot = -896807.6886 BOND = 9834.9518 ANGLE = 26083.0974 DIHED = 37954.0717 1-4 NB = 12633.8360 1-4 EEL = 163415.8822 VDWAALS = 88346.9010 EELEC = -1235076.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 54708.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702943.1630 EKtot = 193689.0358 EPtot = -896632.1988 BOND = 9767.8549 ANGLE = 26110.0195 DIHED = 37919.8348 1-4 NB = 12702.3794 1-4 EEL = 163142.5921 VDWAALS = 88634.9159 EELEC = -1234909.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 54709.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702946.1582 EKtot = 193910.3038 EPtot = -896856.4620 BOND = 9747.1056 ANGLE = 26178.4566 DIHED = 37955.9662 1-4 NB = 12660.3227 1-4 EEL = 163023.7948 VDWAALS = 87475.4944 EELEC = -1233897.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 54710.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702944.8351 EKtot = 194003.3407 EPtot = -896948.1758 BOND = 9981.1425 ANGLE = 26047.5449 DIHED = 38021.6607 1-4 NB = 12648.9527 1-4 EEL = 163203.9609 VDWAALS = 86703.0049 EELEC = -1233554.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 54711.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702943.2626 EKtot = 193826.8418 EPtot = -896770.1043 BOND = 9984.6840 ANGLE = 26422.7817 DIHED = 37975.0298 1-4 NB = 12616.5183 1-4 EEL = 162983.0832 VDWAALS = 88260.3803 EELEC = -1235012.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 54712.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702942.8815 EKtot = 193930.6989 EPtot = -896873.5804 BOND = 9954.4556 ANGLE = 26422.1864 DIHED = 37926.7780 1-4 NB = 12644.0913 1-4 EEL = 163251.7388 VDWAALS = 88715.4930 EELEC = -1235788.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 54713.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702943.0062 EKtot = 194220.8532 EPtot = -897163.8594 BOND = 9882.0877 ANGLE = 26225.4247 DIHED = 37945.6357 1-4 NB = 12642.5185 1-4 EEL = 163240.6076 VDWAALS = 88198.9344 EELEC = -1235299.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 54714.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702941.0677 EKtot = 193921.0822 EPtot = -896862.1499 BOND = 9910.5729 ANGLE = 26213.8246 DIHED = 37975.6605 1-4 NB = 12554.9936 1-4 EEL = 163025.8443 VDWAALS = 87566.0711 EELEC = -1234109.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 54715.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702943.3157 EKtot = 193832.6905 EPtot = -896776.0062 BOND = 9915.0623 ANGLE = 26281.8468 DIHED = 37918.8319 1-4 NB = 12621.9496 1-4 EEL = 163316.8264 VDWAALS = 87150.7263 EELEC = -1233981.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 54716.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702943.1549 EKtot = 193489.6162 EPtot = -896432.7711 BOND = 9969.3561 ANGLE = 26213.0240 DIHED = 38066.6739 1-4 NB = 12643.5736 1-4 EEL = 163206.9345 VDWAALS = 87623.7254 EELEC = -1234156.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 54717.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702943.7317 EKtot = 193201.3967 EPtot = -896145.1284 BOND = 9932.3399 ANGLE = 26124.2237 DIHED = 38083.3484 1-4 NB = 12635.9193 1-4 EEL = 163194.3803 VDWAALS = 87364.6009 EELEC = -1233479.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 54718.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702943.5648 EKtot = 193802.1115 EPtot = -896745.6763 BOND = 9927.8431 ANGLE = 26394.6725 DIHED = 37874.3909 1-4 NB = 12665.7950 1-4 EEL = 163223.4905 VDWAALS = 87811.0356 EELEC = -1234642.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 54719.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702944.8762 EKtot = 193900.1220 EPtot = -896844.9981 BOND = 9939.9865 ANGLE = 26144.2496 DIHED = 38051.5493 1-4 NB = 12619.7386 1-4 EEL = 163150.3609 VDWAALS = 87598.1383 EELEC = -1234349.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 54720.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702944.8427 EKtot = 194055.4101 EPtot = -897000.2527 BOND = 9863.2828 ANGLE = 26136.1031 DIHED = 37928.5291 1-4 NB = 12750.7104 1-4 EEL = 163196.9567 VDWAALS = 87493.3050 EELEC = -1234369.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 54721.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702947.3818 EKtot = 193660.4300 EPtot = -896607.8118 BOND = 9927.9537 ANGLE = 26166.9804 DIHED = 37958.6212 1-4 NB = 12589.1518 1-4 EEL = 163078.9921 VDWAALS = 87874.3930 EELEC = -1234203.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 54722.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702943.6008 EKtot = 193909.7017 EPtot = -896853.3024 BOND = 10007.6343 ANGLE = 26216.7664 DIHED = 38009.8573 1-4 NB = 12610.9221 1-4 EEL = 163065.9786 VDWAALS = 87404.9066 EELEC = -1234169.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 54723.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702944.9155 EKtot = 193719.7187 EPtot = -896664.6342 BOND = 9823.7734 ANGLE = 26291.1268 DIHED = 37953.9438 1-4 NB = 12603.7307 1-4 EEL = 163245.0615 VDWAALS = 87709.2915 EELEC = -1234291.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 54724.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702941.8222 EKtot = 193811.1119 EPtot = -896752.9341 BOND = 9942.0641 ANGLE = 26261.0378 DIHED = 37887.2113 1-4 NB = 12615.8835 1-4 EEL = 163114.3091 VDWAALS = 87523.7104 EELEC = -1234097.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 54725.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702944.0267 EKtot = 193683.5384 EPtot = -896627.5651 BOND = 10126.9425 ANGLE = 26125.5373 DIHED = 37949.3317 1-4 NB = 12614.5183 1-4 EEL = 162998.6459 VDWAALS = 87925.3505 EELEC = -1234367.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 54726.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702942.6128 EKtot = 193989.2603 EPtot = -896931.8731 BOND = 9905.5589 ANGLE = 26465.0724 DIHED = 37924.4624 1-4 NB = 12659.3586 1-4 EEL = 162987.5095 VDWAALS = 88442.3002 EELEC = -1235316.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 54727.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702940.3640 EKtot = 193511.1540 EPtot = -896451.5180 BOND = 9977.0329 ANGLE = 26148.7331 DIHED = 37980.6112 1-4 NB = 12725.0419 1-4 EEL = 163224.5552 VDWAALS = 87720.0971 EELEC = -1234227.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 54728.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702948.3909 EKtot = 194173.0617 EPtot = -897121.4526 BOND = 9823.4333 ANGLE = 26077.3596 DIHED = 37899.3838 1-4 NB = 12668.2346 1-4 EEL = 163254.4210 VDWAALS = 87985.8416 EELEC = -1234830.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 54729.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702944.5057 EKtot = 193923.7332 EPtot = -896868.2389 BOND = 10033.4964 ANGLE = 26289.6457 DIHED = 37889.7207 1-4 NB = 12622.8596 1-4 EEL = 163089.1304 VDWAALS = 87476.8848 EELEC = -1234269.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 54730.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702942.8128 EKtot = 193455.2856 EPtot = -896398.0983 BOND = 9975.7683 ANGLE = 26367.4729 DIHED = 37939.3616 1-4 NB = 12653.3617 1-4 EEL = 162881.1152 VDWAALS = 88517.8637 EELEC = -1234733.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 54731.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702943.2123 EKtot = 193801.5879 EPtot = -896744.8002 BOND = 9849.6912 ANGLE = 26318.3631 DIHED = 38067.3987 1-4 NB = 12614.2053 1-4 EEL = 163271.0768 VDWAALS = 88429.6376 EELEC = -1235295.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 54732.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702943.5580 EKtot = 194030.7238 EPtot = -896974.2817 BOND = 9797.3387 ANGLE = 26331.3944 DIHED = 37946.1832 1-4 NB = 12634.0815 1-4 EEL = 163270.7201 VDWAALS = 88621.5127 EELEC = -1235575.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 54733.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702941.9963 EKtot = 193710.1740 EPtot = -896652.1704 BOND = 9859.6366 ANGLE = 26302.5024 DIHED = 38028.2900 1-4 NB = 12614.7002 1-4 EEL = 163044.0412 VDWAALS = 88050.6313 EELEC = -1234551.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 54734.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702943.0290 EKtot = 193379.3573 EPtot = -896322.3862 BOND = 9957.6473 ANGLE = 26224.5064 DIHED = 37925.2816 1-4 NB = 12689.1539 1-4 EEL = 163238.7264 VDWAALS = 88227.9820 EELEC = -1234585.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 54735.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702946.5069 EKtot = 194072.5948 EPtot = -897019.1017 BOND = 9857.2921 ANGLE = 26285.3659 DIHED = 37834.2090 1-4 NB = 12650.8164 1-4 EEL = 163217.2110 VDWAALS = 88189.6679 EELEC = -1235053.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 54736.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702940.0835 EKtot = 193437.1391 EPtot = -896377.2225 BOND = 10084.4881 ANGLE = 26302.5742 DIHED = 38127.1828 1-4 NB = 12617.1580 1-4 EEL = 163043.6803 VDWAALS = 87859.8089 EELEC = -1234412.1149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 54737.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702940.2525 EKtot = 193680.4146 EPtot = -896620.6671 BOND = 10013.4134 ANGLE = 26178.8422 DIHED = 37931.0146 1-4 NB = 12606.9958 1-4 EEL = 163274.7431 VDWAALS = 88892.2864 EELEC = -1235517.9625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 54738.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702941.3267 EKtot = 193946.6700 EPtot = -896887.9967 BOND = 9952.5605 ANGLE = 26229.4905 DIHED = 37899.3823 1-4 NB = 12700.2813 1-4 EEL = 163144.1209 VDWAALS = 87810.0803 EELEC = -1234623.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 54739.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702944.1652 EKtot = 193718.0340 EPtot = -896662.1992 BOND = 9863.8012 ANGLE = 26213.2910 DIHED = 37952.7426 1-4 NB = 12651.9888 1-4 EEL = 163220.5634 VDWAALS = 88118.5605 EELEC = -1234683.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 54740.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702940.0724 EKtot = 193360.0696 EPtot = -896300.1420 BOND = 9912.1029 ANGLE = 26252.7604 DIHED = 38001.4793 1-4 NB = 12626.4157 1-4 EEL = 163300.3875 VDWAALS = 87706.9561 EELEC = -1234100.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 54741.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702942.7899 EKtot = 194050.7994 EPtot = -896993.5894 BOND = 10021.4544 ANGLE = 26129.0939 DIHED = 38003.9973 1-4 NB = 12614.5104 1-4 EEL = 163007.4578 VDWAALS = 88336.1735 EELEC = -1235106.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 54742.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702941.9294 EKtot = 194085.2552 EPtot = -897027.1846 BOND = 9980.6520 ANGLE = 26329.6942 DIHED = 37934.3161 1-4 NB = 12672.2373 1-4 EEL = 163023.3081 VDWAALS = 88186.5611 EELEC = -1235153.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 54743.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702939.5637 EKtot = 193507.1982 EPtot = -896446.7619 BOND = 9897.0717 ANGLE = 26311.3437 DIHED = 38020.7883 1-4 NB = 12646.6266 1-4 EEL = 163126.4183 VDWAALS = 87643.3394 EELEC = -1234092.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 54744.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702945.0543 EKtot = 193673.9907 EPtot = -896619.0450 BOND = 9889.5513 ANGLE = 26250.4479 DIHED = 37967.7884 1-4 NB = 12561.8627 1-4 EEL = 163040.5838 VDWAALS = 87649.3547 EELEC = -1233978.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 54745.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702940.9831 EKtot = 193843.3988 EPtot = -896784.3819 BOND = 9861.7510 ANGLE = 26212.5591 DIHED = 37916.4446 1-4 NB = 12664.2450 1-4 EEL = 163213.9192 VDWAALS = 88721.5427 EELEC = -1235374.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 54746.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702944.4663 EKtot = 193951.6787 EPtot = -896896.1450 BOND = 9773.3330 ANGLE = 26200.9161 DIHED = 37966.7819 1-4 NB = 12657.0913 1-4 EEL = 163121.5744 VDWAALS = 87285.1158 EELEC = -1233900.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 54747.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702944.2702 EKtot = 193481.9845 EPtot = -896426.2546 BOND = 10006.5883 ANGLE = 26007.4973 DIHED = 37981.3258 1-4 NB = 12632.4784 1-4 EEL = 163130.1688 VDWAALS = 87237.7658 EELEC = -1233422.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 54748.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702940.4401 EKtot = 193907.8920 EPtot = -896848.3321 BOND = 9842.5359 ANGLE = 26340.2964 DIHED = 37981.4228 1-4 NB = 12583.7559 1-4 EEL = 163100.2183 VDWAALS = 88013.7197 EELEC = -1234710.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 54749.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702944.2277 EKtot = 193986.2526 EPtot = -896930.4802 BOND = 9785.5842 ANGLE = 26303.5294 DIHED = 37885.6742 1-4 NB = 12710.8150 1-4 EEL = 163073.1423 VDWAALS = 87653.4709 EELEC = -1234342.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 54750.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702944.0740 EKtot = 193542.4965 EPtot = -896486.5705 BOND = 9891.8463 ANGLE = 26333.9659 DIHED = 38002.8195 1-4 NB = 12646.7339 1-4 EEL = 163125.3925 VDWAALS = 87687.1783 EELEC = -1234174.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 54751.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702938.2236 EKtot = 193509.1964 EPtot = -896447.4200 BOND = 10129.3679 ANGLE = 26101.5853 DIHED = 37966.5742 1-4 NB = 12625.8154 1-4 EEL = 163034.8096 VDWAALS = 87725.1746 EELEC = -1234030.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 54752.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702942.5650 EKtot = 193870.4360 EPtot = -896813.0011 BOND = 9850.9627 ANGLE = 26360.6329 DIHED = 37893.2199 1-4 NB = 12629.9171 1-4 EEL = 163088.7388 VDWAALS = 87860.7638 EELEC = -1234497.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 54753.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702942.2640 EKtot = 193393.4005 EPtot = -896335.6645 BOND = 9961.6122 ANGLE = 26336.4283 DIHED = 37995.5852 1-4 NB = 12612.0822 1-4 EEL = 163038.7018 VDWAALS = 88197.2766 EELEC = -1234477.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 54754.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702939.4842 EKtot = 193596.6476 EPtot = -896536.1318 BOND = 9910.4186 ANGLE = 26322.0893 DIHED = 38007.3365 1-4 NB = 12658.9375 1-4 EEL = 163274.7146 VDWAALS = 88621.0880 EELEC = -1235330.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 54755.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702939.3041 EKtot = 193561.7717 EPtot = -896501.0757 BOND = 9951.2756 ANGLE = 26515.3778 DIHED = 37947.5330 1-4 NB = 12567.8751 1-4 EEL = 163045.3548 VDWAALS = 87049.1874 EELEC = -1233577.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 54756.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702943.2877 EKtot = 194084.8000 EPtot = -897028.0878 BOND = 9943.5380 ANGLE = 26306.6308 DIHED = 38058.1416 1-4 NB = 12631.8548 1-4 EEL = 162958.4654 VDWAALS = 87597.9732 EELEC = -1234524.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 54757.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702938.6339 EKtot = 193757.7509 EPtot = -896696.3848 BOND = 9983.9591 ANGLE = 26448.3186 DIHED = 37965.4099 1-4 NB = 12574.9838 1-4 EEL = 163092.7036 VDWAALS = 88455.3041 EELEC = -1235217.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 54758.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702946.7403 EKtot = 194039.8459 EPtot = -896986.5862 BOND = 9953.0161 ANGLE = 26090.4223 DIHED = 37927.7338 1-4 NB = 12653.3930 1-4 EEL = 163131.8643 VDWAALS = 87649.5484 EELEC = -1234392.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 54759.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -702941.3961 EKtot = 194306.1697 EPtot = -897247.5658 BOND = 9953.7285 ANGLE = 26272.7822 DIHED = 38020.5862 1-4 NB = 12650.1490 1-4 EEL = 162883.9007 VDWAALS = 87469.7943 EELEC = -1234498.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 54760.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702942.2126 EKtot = 194217.5019 EPtot = -897159.7145 BOND = 10085.4115 ANGLE = 26153.9936 DIHED = 37975.0799 1-4 NB = 12651.5665 1-4 EEL = 162972.1674 VDWAALS = 87205.9714 EELEC = -1234203.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 54761.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702943.2385 EKtot = 194133.2499 EPtot = -897076.4884 BOND = 9755.4586 ANGLE = 26385.7124 DIHED = 37928.6985 1-4 NB = 12641.7763 1-4 EEL = 163009.2111 VDWAALS = 89017.1931 EELEC = -1235814.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 54762.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702940.3670 EKtot = 194083.8902 EPtot = -897024.2572 BOND = 9877.5339 ANGLE = 26285.9252 DIHED = 37941.2243 1-4 NB = 12583.3756 1-4 EEL = 162937.1630 VDWAALS = 88056.4151 EELEC = -1234705.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 54763.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702940.4338 EKtot = 193707.1362 EPtot = -896647.5699 BOND = 10044.7288 ANGLE = 26280.1112 DIHED = 37943.4465 1-4 NB = 12580.3461 1-4 EEL = 163055.8573 VDWAALS = 88480.0654 EELEC = -1235032.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 54764.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702942.8671 EKtot = 193818.6612 EPtot = -896761.5283 BOND = 9997.6910 ANGLE = 26239.7590 DIHED = 37930.5966 1-4 NB = 12662.2064 1-4 EEL = 163052.0613 VDWAALS = 87591.1446 EELEC = -1234234.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 54765.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702945.6157 EKtot = 193390.1956 EPtot = -896335.8113 BOND = 10022.9442 ANGLE = 26333.0214 DIHED = 38115.7620 1-4 NB = 12584.8825 1-4 EEL = 163012.8541 VDWAALS = 87588.1017 EELEC = -1233993.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 54766.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702940.9853 EKtot = 193933.0807 EPtot = -896874.0660 BOND = 10036.8336 ANGLE = 26144.9382 DIHED = 37889.6444 1-4 NB = 12611.2583 1-4 EEL = 163202.7535 VDWAALS = 87901.0090 EELEC = -1234660.5030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 54767.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702944.7648 EKtot = 194010.7707 EPtot = -896955.5355 BOND = 10043.7885 ANGLE = 26210.8588 DIHED = 37907.3031 1-4 NB = 12592.5617 1-4 EEL = 163198.6934 VDWAALS = 87975.8583 EELEC = -1234884.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 54768.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702942.0922 EKtot = 193957.0336 EPtot = -896899.1258 BOND = 9941.3592 ANGLE = 26284.7749 DIHED = 37951.3866 1-4 NB = 12551.2506 1-4 EEL = 163231.0436 VDWAALS = 87831.3812 EELEC = -1234690.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 54769.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702939.7071 EKtot = 193773.7312 EPtot = -896713.4383 BOND = 9898.1023 ANGLE = 26426.1989 DIHED = 38038.0531 1-4 NB = 12583.1262 1-4 EEL = 162979.5717 VDWAALS = 88140.0735 EELEC = -1234778.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 54770.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702939.6401 EKtot = 193804.7161 EPtot = -896744.3562 BOND = 9907.6620 ANGLE = 26425.7028 DIHED = 37859.0747 1-4 NB = 12704.2004 1-4 EEL = 163129.6763 VDWAALS = 88395.6909 EELEC = -1235166.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 54771.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -702943.7816 EKtot = 194319.1709 EPtot = -897262.9525 BOND = 9894.8666 ANGLE = 26335.0119 DIHED = 37934.8189 1-4 NB = 12750.9562 1-4 EEL = 163178.8834 VDWAALS = 87863.5486 EELEC = -1235221.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 54772.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702941.1435 EKtot = 193455.0164 EPtot = -896396.1600 BOND = 10060.2643 ANGLE = 26389.9687 DIHED = 37872.1842 1-4 NB = 12605.4410 1-4 EEL = 163076.3724 VDWAALS = 88126.6318 EELEC = -1234527.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 54773.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702939.3930 EKtot = 193876.7096 EPtot = -896816.1026 BOND = 9892.5566 ANGLE = 26407.9767 DIHED = 38073.3392 1-4 NB = 12648.7637 1-4 EEL = 163055.4512 VDWAALS = 88382.5706 EELEC = -1235276.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 54774.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702940.9614 EKtot = 193698.9758 EPtot = -896639.9371 BOND = 9911.1573 ANGLE = 26507.1184 DIHED = 37861.2844 1-4 NB = 12690.8544 1-4 EEL = 163196.0444 VDWAALS = 87757.0491 EELEC = -1234563.4451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 54775.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702944.2994 EKtot = 193906.6180 EPtot = -896850.9174 BOND = 10021.4418 ANGLE = 26185.3111 DIHED = 37916.8241 1-4 NB = 12594.2343 1-4 EEL = 163103.8917 VDWAALS = 88660.0358 EELEC = -1235332.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 54776.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702941.1434 EKtot = 193769.8114 EPtot = -896710.9548 BOND = 10056.1960 ANGLE = 26328.2222 DIHED = 38021.1032 1-4 NB = 12648.0810 1-4 EEL = 162962.8976 VDWAALS = 88041.2407 EELEC = -1234768.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 54777.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702941.9475 EKtot = 193695.9435 EPtot = -896637.8910 BOND = 9970.9726 ANGLE = 26370.4945 DIHED = 37903.0185 1-4 NB = 12615.7276 1-4 EEL = 163180.4920 VDWAALS = 87749.0415 EELEC = -1234427.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 54778.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702942.4236 EKtot = 193704.4861 EPtot = -896646.9097 BOND = 9776.1035 ANGLE = 26593.9168 DIHED = 37931.8517 1-4 NB = 12631.2581 1-4 EEL = 163120.5368 VDWAALS = 88053.0746 EELEC = -1234753.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 54779.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702940.4778 EKtot = 193937.3034 EPtot = -896877.7812 BOND = 9940.6418 ANGLE = 26461.4710 DIHED = 38029.2449 1-4 NB = 12628.1532 1-4 EEL = 162942.6621 VDWAALS = 87860.1934 EELEC = -1234740.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 54780.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702942.9567 EKtot = 193984.4357 EPtot = -896927.3924 BOND = 10025.3281 ANGLE = 26269.3700 DIHED = 37943.3122 1-4 NB = 12651.7847 1-4 EEL = 163078.3531 VDWAALS = 87687.8724 EELEC = -1234583.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 54781.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702940.3671 EKtot = 194108.3028 EPtot = -897048.6699 BOND = 10029.9666 ANGLE = 26284.7928 DIHED = 37995.4157 1-4 NB = 12529.0930 1-4 EEL = 163052.0425 VDWAALS = 88064.7591 EELEC = -1235004.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 54782.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702941.5459 EKtot = 193692.1129 EPtot = -896633.6588 BOND = 9878.6713 ANGLE = 26405.3115 DIHED = 38009.6597 1-4 NB = 12657.0160 1-4 EEL = 163081.6705 VDWAALS = 87473.7759 EELEC = -1234139.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 54783.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702943.2119 EKtot = 193818.2314 EPtot = -896761.4434 BOND = 9925.2082 ANGLE = 26361.1200 DIHED = 38160.5802 1-4 NB = 12598.0947 1-4 EEL = 162878.8149 VDWAALS = 87917.9302 EELEC = -1234603.1916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 54784.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702945.0490 EKtot = 193930.8652 EPtot = -896875.9142 BOND = 10004.7717 ANGLE = 26191.2138 DIHED = 37932.7230 1-4 NB = 12590.5519 1-4 EEL = 163065.8012 VDWAALS = 87604.5603 EELEC = -1234265.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 54785.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702941.4216 EKtot = 193665.4992 EPtot = -896606.9208 BOND = 9934.5394 ANGLE = 26292.7370 DIHED = 37902.7322 1-4 NB = 12703.4961 1-4 EEL = 163207.2878 VDWAALS = 88515.4256 EELEC = -1235163.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 54786.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702943.4557 EKtot = 193900.2889 EPtot = -896843.7446 BOND = 9995.0132 ANGLE = 26076.7638 DIHED = 37986.0962 1-4 NB = 12594.2021 1-4 EEL = 163084.1181 VDWAALS = 88260.3135 EELEC = -1234840.2516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 54787.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702944.7493 EKtot = 193864.1841 EPtot = -896808.9334 BOND = 9923.7448 ANGLE = 26189.3775 DIHED = 37893.5672 1-4 NB = 12608.7198 1-4 EEL = 163082.6036 VDWAALS = 88042.9101 EELEC = -1234549.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 54788.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702944.0063 EKtot = 193732.7869 EPtot = -896676.7932 BOND = 10119.9172 ANGLE = 26190.7963 DIHED = 37939.5268 1-4 NB = 12502.9497 1-4 EEL = 163006.7419 VDWAALS = 88203.8005 EELEC = -1234640.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 54789.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702942.5641 EKtot = 193638.7354 EPtot = -896581.2995 BOND = 10000.8953 ANGLE = 26160.6197 DIHED = 37981.3591 1-4 NB = 12561.2822 1-4 EEL = 162986.8437 VDWAALS = 88264.1033 EELEC = -1234536.4028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 54790.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702945.4194 EKtot = 193518.3495 EPtot = -896463.7690 BOND = 9977.6888 ANGLE = 26164.9827 DIHED = 38046.5299 1-4 NB = 12600.0533 1-4 EEL = 163061.8831 VDWAALS = 87924.7264 EELEC = -1234239.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 54791.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702941.5254 EKtot = 194165.1029 EPtot = -897106.6283 BOND = 9987.7720 ANGLE = 26359.8621 DIHED = 37970.0768 1-4 NB = 12582.3801 1-4 EEL = 163021.7128 VDWAALS = 88936.1366 EELEC = -1235964.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 54792.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702942.1254 EKtot = 193752.7382 EPtot = -896694.8636 BOND = 9930.8714 ANGLE = 26488.9561 DIHED = 38012.8400 1-4 NB = 12548.3399 1-4 EEL = 163142.3108 VDWAALS = 88259.0160 EELEC = -1235077.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 54793.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702943.0404 EKtot = 194000.5451 EPtot = -896943.5855 BOND = 9962.1731 ANGLE = 26504.7264 DIHED = 37948.2397 1-4 NB = 12634.8609 1-4 EEL = 163044.1548 VDWAALS = 87426.3227 EELEC = -1234464.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 54794.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702944.7579 EKtot = 194045.5272 EPtot = -896990.2851 BOND = 9907.5660 ANGLE = 26169.1440 DIHED = 37951.9729 1-4 NB = 12644.4338 1-4 EEL = 163053.8345 VDWAALS = 88210.3978 EELEC = -1234927.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 54795.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -702944.7609 EKtot = 194339.0369 EPtot = -897283.7978 BOND = 9748.7024 ANGLE = 26407.2029 DIHED = 37977.0002 1-4 NB = 12666.4415 1-4 EEL = 163129.5871 VDWAALS = 88005.0433 EELEC = -1235217.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 54796.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702943.2025 EKtot = 193754.4452 EPtot = -896697.6478 BOND = 9922.1566 ANGLE = 26068.5539 DIHED = 37999.1771 1-4 NB = 12637.1334 1-4 EEL = 163234.2250 VDWAALS = 87360.5880 EELEC = -1233919.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 54797.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702940.3077 EKtot = 193870.9325 EPtot = -896811.2402 BOND = 9941.0410 ANGLE = 26279.2387 DIHED = 37974.9262 1-4 NB = 12616.4681 1-4 EEL = 163163.2879 VDWAALS = 88094.7415 EELEC = -1234880.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 54798.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702939.0077 EKtot = 193523.7464 EPtot = -896462.7540 BOND = 9986.8640 ANGLE = 26274.0984 DIHED = 37918.6167 1-4 NB = 12703.9056 1-4 EEL = 163233.2971 VDWAALS = 88306.5439 EELEC = -1234886.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 54799.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702944.2895 EKtot = 193656.7026 EPtot = -896600.9921 BOND = 9725.0105 ANGLE = 26368.8224 DIHED = 37974.7386 1-4 NB = 12655.4380 1-4 EEL = 163167.6930 VDWAALS = 87442.1880 EELEC = -1233934.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 54800.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -702938.8915 EKtot = 193178.0393 EPtot = -896116.9308 BOND = 9944.7075 ANGLE = 26188.3264 DIHED = 37915.1807 1-4 NB = 12704.4624 1-4 EEL = 163157.6355 VDWAALS = 87746.8433 EELEC = -1233774.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 54801.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702942.9594 EKtot = 193538.5174 EPtot = -896481.4768 BOND = 9969.1230 ANGLE = 26288.0355 DIHED = 37957.7418 1-4 NB = 12671.9383 1-4 EEL = 163140.9884 VDWAALS = 87995.3895 EELEC = -1234504.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 54802.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702942.6396 EKtot = 193650.2132 EPtot = -896592.8528 BOND = 9972.4184 ANGLE = 26322.9988 DIHED = 37995.8110 1-4 NB = 12521.0196 1-4 EEL = 163033.9554 VDWAALS = 87612.2562 EELEC = -1234051.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 54803.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702945.5013 EKtot = 193808.3943 EPtot = -896753.8956 BOND = 9897.9414 ANGLE = 26253.0992 DIHED = 37883.2145 1-4 NB = 12625.4416 1-4 EEL = 163173.5711 VDWAALS = 87824.2737 EELEC = -1234411.4371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 54804.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702942.3635 EKtot = 193831.0678 EPtot = -896773.4313 BOND = 9901.2376 ANGLE = 26435.0599 DIHED = 37965.9537 1-4 NB = 12605.5568 1-4 EEL = 163089.9945 VDWAALS = 88031.5692 EELEC = -1234802.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 54805.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702943.6150 EKtot = 194038.8998 EPtot = -896982.5148 BOND = 9908.8279 ANGLE = 26150.5854 DIHED = 37879.2684 1-4 NB = 12687.9236 1-4 EEL = 163202.4361 VDWAALS = 88247.1617 EELEC = -1235058.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 54806.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702945.2092 EKtot = 194060.7813 EPtot = -897005.9905 BOND = 9889.9816 ANGLE = 26260.4626 DIHED = 38002.8515 1-4 NB = 12666.9602 1-4 EEL = 163199.6881 VDWAALS = 87548.8788 EELEC = -1234574.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 54807.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702943.4802 EKtot = 193804.7119 EPtot = -896748.1921 BOND = 9925.8506 ANGLE = 26319.1142 DIHED = 37991.6060 1-4 NB = 12605.5592 1-4 EEL = 162976.6766 VDWAALS = 87496.7798 EELEC = -1234063.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 54808.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702942.5175 EKtot = 193853.0936 EPtot = -896795.6111 BOND = 9968.3411 ANGLE = 26341.8378 DIHED = 37954.1572 1-4 NB = 12546.6717 1-4 EEL = 163183.6695 VDWAALS = 87857.7241 EELEC = -1234648.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 54809.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702938.9138 EKtot = 193692.8908 EPtot = -896631.8047 BOND = 9900.1841 ANGLE = 26407.8325 DIHED = 37942.0072 1-4 NB = 12606.7348 1-4 EEL = 163037.6026 VDWAALS = 88151.5656 EELEC = -1234677.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 54810.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702939.7404 EKtot = 194168.0845 EPtot = -897107.8248 BOND = 9977.3742 ANGLE = 26318.9164 DIHED = 37948.4431 1-4 NB = 12681.7382 1-4 EEL = 163063.8691 VDWAALS = 87618.4491 EELEC = -1234716.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 54811.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702941.1874 EKtot = 193764.8722 EPtot = -896706.0596 BOND = 9867.3268 ANGLE = 26258.4812 DIHED = 37992.9076 1-4 NB = 12562.2723 1-4 EEL = 163277.1644 VDWAALS = 88026.6246 EELEC = -1234690.8366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 54812.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702941.6377 EKtot = 193714.2459 EPtot = -896655.8836 BOND = 9976.4624 ANGLE = 26290.4720 DIHED = 38050.1003 1-4 NB = 12671.4913 1-4 EEL = 163270.1920 VDWAALS = 87791.3199 EELEC = -1234705.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 54813.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702933.9687 EKtot = 193410.5960 EPtot = -896344.5647 BOND = 9944.6683 ANGLE = 26423.6659 DIHED = 37997.1457 1-4 NB = 12639.4665 1-4 EEL = 163138.9585 VDWAALS = 88539.7519 EELEC = -1235028.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 54814.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702941.2093 EKtot = 193875.0058 EPtot = -896816.2151 BOND = 9883.3644 ANGLE = 26292.3595 DIHED = 37919.1958 1-4 NB = 12589.2030 1-4 EEL = 163129.0741 VDWAALS = 88295.8296 EELEC = -1234925.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 54815.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702937.2485 EKtot = 193732.5952 EPtot = -896669.8437 BOND = 9827.5696 ANGLE = 26367.4264 DIHED = 38003.1326 1-4 NB = 12574.6602 1-4 EEL = 163102.3091 VDWAALS = 88190.6516 EELEC = -1234735.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 54816.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702942.1817 EKtot = 193766.8285 EPtot = -896709.0102 BOND = 9841.1715 ANGLE = 26295.0289 DIHED = 38185.9460 1-4 NB = 12717.7590 1-4 EEL = 163190.5078 VDWAALS = 87813.3223 EELEC = -1234752.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 54817.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702940.3449 EKtot = 194097.9267 EPtot = -897038.2716 BOND = 9909.1286 ANGLE = 26532.4889 DIHED = 37916.2492 1-4 NB = 12678.8195 1-4 EEL = 162997.8187 VDWAALS = 88949.9088 EELEC = -1236022.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 54818.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702940.9065 EKtot = 193851.2364 EPtot = -896792.1429 BOND = 10082.7602 ANGLE = 26305.3714 DIHED = 37994.7462 1-4 NB = 12659.2571 1-4 EEL = 163083.1184 VDWAALS = 88518.6150 EELEC = -1235436.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 54819.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702944.2943 EKtot = 193671.6460 EPtot = -896615.9403 BOND = 9958.1741 ANGLE = 26498.1870 DIHED = 37998.2788 1-4 NB = 12533.9176 1-4 EEL = 163070.5258 VDWAALS = 87392.8449 EELEC = -1234067.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 54820.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702938.2123 EKtot = 193481.0528 EPtot = -896419.2651 BOND = 9939.7671 ANGLE = 26433.9509 DIHED = 38080.2082 1-4 NB = 12589.8084 1-4 EEL = 163030.9994 VDWAALS = 87962.5590 EELEC = -1234456.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 54821.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702939.2362 EKtot = 193505.3441 EPtot = -896444.5803 BOND = 10029.7143 ANGLE = 26133.2737 DIHED = 38020.9507 1-4 NB = 12612.7848 1-4 EEL = 163150.7903 VDWAALS = 88104.1876 EELEC = -1234496.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 54822.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702943.0311 EKtot = 193898.7990 EPtot = -896841.8301 BOND = 9925.8417 ANGLE = 26265.0387 DIHED = 37927.7864 1-4 NB = 12635.3756 1-4 EEL = 163177.7363 VDWAALS = 88267.7524 EELEC = -1235041.3612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 54823.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702942.3132 EKtot = 193655.4817 EPtot = -896597.7949 BOND = 9907.8032 ANGLE = 26230.1323 DIHED = 37965.4995 1-4 NB = 12591.6041 1-4 EEL = 163264.3797 VDWAALS = 87524.9340 EELEC = -1234082.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 54824.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702945.0122 EKtot = 194077.3038 EPtot = -897022.3160 BOND = 9919.7630 ANGLE = 26236.2612 DIHED = 37929.1276 1-4 NB = 12641.6373 1-4 EEL = 163077.0055 VDWAALS = 86990.2632 EELEC = -1233816.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 54825.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702944.3559 EKtot = 194262.2360 EPtot = -897206.5919 BOND = 9792.0921 ANGLE = 26153.4174 DIHED = 38027.8021 1-4 NB = 12687.4740 1-4 EEL = 163101.6281 VDWAALS = 87912.9387 EELEC = -1234881.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 54826.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702942.0530 EKtot = 194073.3531 EPtot = -897015.4061 BOND = 9956.5208 ANGLE = 26298.7838 DIHED = 37986.6479 1-4 NB = 12577.8341 1-4 EEL = 163018.7716 VDWAALS = 88022.2840 EELEC = -1234876.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 54827.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702945.4193 EKtot = 194283.9313 EPtot = -897229.3506 BOND = 9904.1466 ANGLE = 26027.2607 DIHED = 37975.5217 1-4 NB = 12590.5068 1-4 EEL = 163173.1359 VDWAALS = 88417.2215 EELEC = -1235317.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 54828.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702941.6659 EKtot = 193790.3759 EPtot = -896732.0417 BOND = 9933.7856 ANGLE = 26248.4631 DIHED = 38032.6719 1-4 NB = 12648.9963 1-4 EEL = 163018.7969 VDWAALS = 87746.0087 EELEC = -1234360.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 54829.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702939.6252 EKtot = 193564.6636 EPtot = -896504.2888 BOND = 9969.7266 ANGLE = 26422.3717 DIHED = 38019.8904 1-4 NB = 12582.0860 1-4 EEL = 162824.6180 VDWAALS = 87642.5398 EELEC = -1233965.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 54830.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702941.9167 EKtot = 193934.0755 EPtot = -896875.9922 BOND = 9796.5352 ANGLE = 26291.7405 DIHED = 37951.7916 1-4 NB = 12623.0551 1-4 EEL = 162989.9156 VDWAALS = 87819.7346 EELEC = -1234348.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 54831.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702941.9616 EKtot = 193385.7142 EPtot = -896327.6758 BOND = 9897.5350 ANGLE = 26385.5199 DIHED = 37978.4400 1-4 NB = 12660.3825 1-4 EEL = 163008.7423 VDWAALS = 88091.6809 EELEC = -1234349.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 54832.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702940.2209 EKtot = 193694.5642 EPtot = -896634.7851 BOND = 10063.5052 ANGLE = 26328.7675 DIHED = 37940.8929 1-4 NB = 12580.2420 1-4 EEL = 162891.0835 VDWAALS = 87732.6940 EELEC = -1234171.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 54833.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702939.8586 EKtot = 193899.9813 EPtot = -896839.8400 BOND = 9934.7574 ANGLE = 26294.8613 DIHED = 38052.5896 1-4 NB = 12590.4416 1-4 EEL = 163087.4670 VDWAALS = 87544.8686 EELEC = -1234344.8255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 54834.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702940.8741 EKtot = 193676.9692 EPtot = -896617.8434 BOND = 9906.7660 ANGLE = 26227.7330 DIHED = 37941.6312 1-4 NB = 12610.1382 1-4 EEL = 162963.6252 VDWAALS = 88025.0953 EELEC = -1234292.8322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 54835.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702941.4057 EKtot = 193904.5598 EPtot = -896845.9655 BOND = 10024.8009 ANGLE = 26364.0514 DIHED = 37931.9951 1-4 NB = 12576.9568 1-4 EEL = 163091.2908 VDWAALS = 88453.3872 EELEC = -1235288.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 54836.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702941.5132 EKtot = 193682.4518 EPtot = -896623.9650 BOND = 9884.9784 ANGLE = 26579.1925 DIHED = 37895.6733 1-4 NB = 12631.5750 1-4 EEL = 162987.5738 VDWAALS = 88129.3705 EELEC = -1234732.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 54837.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702940.3938 EKtot = 194071.1229 EPtot = -897011.5167 BOND = 9969.5644 ANGLE = 26128.0064 DIHED = 37997.8849 1-4 NB = 12671.7312 1-4 EEL = 163013.0337 VDWAALS = 87644.6925 EELEC = -1234436.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 54838.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702939.6978 EKtot = 193984.5096 EPtot = -896924.2075 BOND = 9925.7768 ANGLE = 26164.2021 DIHED = 37836.7674 1-4 NB = 12671.1882 1-4 EEL = 162898.5528 VDWAALS = 87578.3361 EELEC = -1233999.0308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 54839.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702944.2577 EKtot = 194016.5750 EPtot = -896960.8327 BOND = 9869.5236 ANGLE = 26124.3504 DIHED = 37880.6036 1-4 NB = 12644.9213 1-4 EEL = 163023.3805 VDWAALS = 87721.8033 EELEC = -1234225.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 54840.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -702942.0552 EKtot = 194497.2647 EPtot = -897439.3198 BOND = 9887.2908 ANGLE = 26239.1119 DIHED = 37804.3910 1-4 NB = 12615.5820 1-4 EEL = 163072.6540 VDWAALS = 87221.9821 EELEC = -1234280.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 54841.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702941.1634 EKtot = 193737.4702 EPtot = -896678.6336 BOND = 10030.0212 ANGLE = 26359.1817 DIHED = 37924.1782 1-4 NB = 12581.7080 1-4 EEL = 163102.0992 VDWAALS = 88260.7365 EELEC = -1234936.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 54842.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702942.1129 EKtot = 194073.5734 EPtot = -897015.6863 BOND = 9812.5935 ANGLE = 26436.8650 DIHED = 37904.9438 1-4 NB = 12673.2615 1-4 EEL = 163068.5577 VDWAALS = 88319.9880 EELEC = -1235231.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 54843.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702943.3636 EKtot = 193305.4070 EPtot = -896248.7707 BOND = 9977.6590 ANGLE = 26057.7509 DIHED = 37924.8115 1-4 NB = 12639.7507 1-4 EEL = 162908.6679 VDWAALS = 87638.2946 EELEC = -1233395.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 54844.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702940.0566 EKtot = 193540.5505 EPtot = -896480.6070 BOND = 9881.0373 ANGLE = 26152.8615 DIHED = 37884.0829 1-4 NB = 12615.2648 1-4 EEL = 162994.9863 VDWAALS = 88129.4119 EELEC = -1234138.2516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 54845.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702940.3713 EKtot = 193495.3733 EPtot = -896435.7446 BOND = 10013.2475 ANGLE = 26088.6110 DIHED = 37941.0162 1-4 NB = 12543.7902 1-4 EEL = 163208.4358 VDWAALS = 88120.4785 EELEC = -1234351.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 54846.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702941.8266 EKtot = 193836.4894 EPtot = -896778.3160 BOND = 9984.1554 ANGLE = 26071.5454 DIHED = 37931.9077 1-4 NB = 12529.4252 1-4 EEL = 163074.2010 VDWAALS = 87724.7876 EELEC = -1234094.3382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 54847.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702941.1965 EKtot = 193551.2827 EPtot = -896492.4793 BOND = 9836.7730 ANGLE = 26220.1097 DIHED = 37992.4455 1-4 NB = 12622.3934 1-4 EEL = 163127.8759 VDWAALS = 88056.2900 EELEC = -1234348.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 54848.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702940.1050 EKtot = 194052.8685 EPtot = -896992.9735 BOND = 9744.2185 ANGLE = 26294.4094 DIHED = 37952.5963 1-4 NB = 12600.2634 1-4 EEL = 163175.2821 VDWAALS = 88188.0549 EELEC = -1234947.7981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 54849.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702941.9593 EKtot = 194104.5203 EPtot = -897046.4796 BOND = 9897.8477 ANGLE = 26344.6401 DIHED = 37905.8732 1-4 NB = 12553.7897 1-4 EEL = 162891.8980 VDWAALS = 88510.9394 EELEC = -1235151.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 54850.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702940.8685 EKtot = 193758.4739 EPtot = -896699.3424 BOND = 9788.9537 ANGLE = 26355.9634 DIHED = 37849.5491 1-4 NB = 12616.5674 1-4 EEL = 162951.5578 VDWAALS = 87568.6160 EELEC = -1233830.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 54851.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702941.1556 EKtot = 193847.4506 EPtot = -896788.6061 BOND = 9794.9127 ANGLE = 26443.9959 DIHED = 37905.5146 1-4 NB = 12641.0115 1-4 EEL = 163033.9664 VDWAALS = 88966.3678 EELEC = -1235574.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 54852.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702946.9795 EKtot = 194031.7230 EPtot = -896978.7025 BOND = 9961.3650 ANGLE = 26233.1483 DIHED = 37946.9940 1-4 NB = 12549.6985 1-4 EEL = 162697.9262 VDWAALS = 87140.8339 EELEC = -1233508.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 54853.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702945.1284 EKtot = 194054.4838 EPtot = -896999.6122 BOND = 9918.8788 ANGLE = 26309.4592 DIHED = 37932.7982 1-4 NB = 12668.0986 1-4 EEL = 163016.5949 VDWAALS = 88014.9829 EELEC = -1234860.4248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 54854.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702937.3612 EKtot = 193348.7664 EPtot = -896286.1276 BOND = 9926.8576 ANGLE = 26471.4682 DIHED = 37910.1902 1-4 NB = 12693.7073 1-4 EEL = 163141.1020 VDWAALS = 87840.5264 EELEC = -1234269.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 54855.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702938.1073 EKtot = 193756.7975 EPtot = -896694.9047 BOND = 10119.6754 ANGLE = 26247.9866 DIHED = 37986.6410 1-4 NB = 12603.9617 1-4 EEL = 163046.1306 VDWAALS = 88276.7731 EELEC = -1234976.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 54856.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702944.4543 EKtot = 193344.5544 EPtot = -896289.0087 BOND = 10146.0993 ANGLE = 26110.3360 DIHED = 37904.2360 1-4 NB = 12544.9416 1-4 EEL = 163004.4386 VDWAALS = 87986.4768 EELEC = -1233985.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 54857.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702942.4639 EKtot = 193895.4892 EPtot = -896837.9531 BOND = 9934.8818 ANGLE = 26472.9010 DIHED = 37859.5883 1-4 NB = 12745.7435 1-4 EEL = 163098.0009 VDWAALS = 87734.2811 EELEC = -1234683.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 54858.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702939.1862 EKtot = 193587.1611 EPtot = -896526.3473 BOND = 9973.8396 ANGLE = 26337.1976 DIHED = 37898.7942 1-4 NB = 12633.5096 1-4 EEL = 163018.5191 VDWAALS = 87888.3188 EELEC = -1234276.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 54859.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702940.3224 EKtot = 193446.0325 EPtot = -896386.3549 BOND = 9804.9222 ANGLE = 26420.0152 DIHED = 37891.2384 1-4 NB = 12588.5982 1-4 EEL = 163101.2198 VDWAALS = 88179.1751 EELEC = -1234371.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 54860.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702941.0368 EKtot = 193673.4562 EPtot = -896614.4930 BOND = 9917.0664 ANGLE = 26388.1270 DIHED = 37970.7412 1-4 NB = 12649.9142 1-4 EEL = 162962.7158 VDWAALS = 87714.6573 EELEC = -1234217.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 54861.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702942.7090 EKtot = 193952.4076 EPtot = -896895.1166 BOND = 9968.5361 ANGLE = 26194.0787 DIHED = 37989.3763 1-4 NB = 12624.3499 1-4 EEL = 163023.9162 VDWAALS = 87955.2102 EELEC = -1234650.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 54862.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702941.3416 EKtot = 194141.2570 EPtot = -897082.5986 BOND = 10012.6120 ANGLE = 26160.9984 DIHED = 38011.8811 1-4 NB = 12657.4319 1-4 EEL = 162952.6920 VDWAALS = 88066.5729 EELEC = -1234944.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 54863.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702944.2772 EKtot = 194164.0372 EPtot = -897108.3144 BOND = 9930.8317 ANGLE = 26064.6314 DIHED = 37839.9442 1-4 NB = 12597.5213 1-4 EEL = 163078.2136 VDWAALS = 88300.2904 EELEC = -1234919.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 54864.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702945.6808 EKtot = 194049.9250 EPtot = -896995.6058 BOND = 9957.1556 ANGLE = 26182.5255 DIHED = 38004.0132 1-4 NB = 12586.6481 1-4 EEL = 163122.7210 VDWAALS = 88247.6751 EELEC = -1235096.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 54865.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702943.5116 EKtot = 193944.5706 EPtot = -896888.0822 BOND = 9945.2580 ANGLE = 26219.5405 DIHED = 37976.6451 1-4 NB = 12636.9857 1-4 EEL = 163202.0356 VDWAALS = 88004.9632 EELEC = -1234873.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 54866.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -702939.7476 EKtot = 194330.5934 EPtot = -897270.3410 BOND = 10089.8167 ANGLE = 26328.4655 DIHED = 37918.1939 1-4 NB = 12624.3734 1-4 EEL = 163155.8683 VDWAALS = 88663.3534 EELEC = -1236050.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 54867.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702940.2515 EKtot = 193524.5155 EPtot = -896464.7671 BOND = 9902.7766 ANGLE = 26207.6081 DIHED = 37959.6910 1-4 NB = 12593.2859 1-4 EEL = 163102.0945 VDWAALS = 87759.3231 EELEC = -1233989.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 54868.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702940.0676 EKtot = 193639.4022 EPtot = -896579.4698 BOND = 10169.7901 ANGLE = 26304.6094 DIHED = 38030.7927 1-4 NB = 12526.3948 1-4 EEL = 163001.0449 VDWAALS = 87588.2486 EELEC = -1234200.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 54869.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702943.2012 EKtot = 193512.0647 EPtot = -896455.2660 BOND = 9985.8239 ANGLE = 26393.5225 DIHED = 37936.1763 1-4 NB = 12581.0025 1-4 EEL = 162895.2793 VDWAALS = 87468.2194 EELEC = -1233715.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 54870.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702947.7084 EKtot = 193657.5999 EPtot = -896605.3084 BOND = 9987.5564 ANGLE = 26353.7821 DIHED = 37946.8526 1-4 NB = 12674.2138 1-4 EEL = 162820.9103 VDWAALS = 88515.3368 EELEC = -1234903.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 54871.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702941.7255 EKtot = 193363.9374 EPtot = -896305.6629 BOND = 10081.7339 ANGLE = 26454.7011 DIHED = 37992.9340 1-4 NB = 12574.2872 1-4 EEL = 162990.5969 VDWAALS = 87805.4589 EELEC = -1234205.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 54872.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702940.9752 EKtot = 194141.4366 EPtot = -897082.4118 BOND = 9991.7161 ANGLE = 26341.7275 DIHED = 37928.6036 1-4 NB = 12572.3880 1-4 EEL = 162938.4777 VDWAALS = 88312.2331 EELEC = -1235167.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 54873.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702942.9744 EKtot = 193734.4524 EPtot = -896677.4268 BOND = 9997.7998 ANGLE = 26436.6965 DIHED = 37905.9460 1-4 NB = 12595.5494 1-4 EEL = 162816.5008 VDWAALS = 88493.2154 EELEC = -1234923.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 54874.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702939.9390 EKtot = 194007.2497 EPtot = -896947.1887 BOND = 9916.9686 ANGLE = 26561.0306 DIHED = 37890.2160 1-4 NB = 12628.0009 1-4 EEL = 163014.7005 VDWAALS = 87738.7477 EELEC = -1234696.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 54875.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702940.3954 EKtot = 193468.4573 EPtot = -896408.8527 BOND = 9941.9021 ANGLE = 26617.6382 DIHED = 38021.0103 1-4 NB = 12602.0915 1-4 EEL = 163033.3750 VDWAALS = 88181.9347 EELEC = -1234806.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 54876.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702939.8617 EKtot = 193733.6186 EPtot = -896673.4803 BOND = 9819.1735 ANGLE = 26412.2920 DIHED = 37840.4095 1-4 NB = 12628.0513 1-4 EEL = 163147.0036 VDWAALS = 87483.8937 EELEC = -1234004.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 54877.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702944.0117 EKtot = 194051.2234 EPtot = -896995.2351 BOND = 9779.6076 ANGLE = 26206.4936 DIHED = 37940.2380 1-4 NB = 12692.1331 1-4 EEL = 163055.6387 VDWAALS = 87277.6722 EELEC = -1233947.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 54878.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702940.2224 EKtot = 193652.5247 EPtot = -896592.7471 BOND = 9814.9489 ANGLE = 26447.7058 DIHED = 38010.4953 1-4 NB = 12679.1828 1-4 EEL = 163230.3654 VDWAALS = 87771.2135 EELEC = -1234546.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 54879.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702948.2592 EKtot = 194078.0095 EPtot = -897026.2687 BOND = 9971.3350 ANGLE = 26247.5677 DIHED = 37920.7621 1-4 NB = 12647.1963 1-4 EEL = 163080.2885 VDWAALS = 89137.9042 EELEC = -1236031.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 54880.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702941.2403 EKtot = 193910.2131 EPtot = -896851.4534 BOND = 9998.0051 ANGLE = 26180.8687 DIHED = 37900.4546 1-4 NB = 12637.1134 1-4 EEL = 163070.2474 VDWAALS = 87985.1652 EELEC = -1234623.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 54881.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702943.5789 EKtot = 194139.0420 EPtot = -897082.6209 BOND = 9951.9070 ANGLE = 26339.2590 DIHED = 37873.6751 1-4 NB = 12585.3643 1-4 EEL = 163010.4321 VDWAALS = 87996.7731 EELEC = -1234840.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 54882.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702941.2261 EKtot = 193944.4240 EPtot = -896885.6501 BOND = 9960.9099 ANGLE = 26230.8637 DIHED = 37921.5248 1-4 NB = 12597.9496 1-4 EEL = 163121.6479 VDWAALS = 88245.7802 EELEC = -1234964.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 54883.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -702944.6126 EKtot = 194403.5716 EPtot = -897348.1842 BOND = 9928.5279 ANGLE = 26477.1475 DIHED = 37941.8707 1-4 NB = 12575.7873 1-4 EEL = 163116.0190 VDWAALS = 87842.8068 EELEC = -1235230.3434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 54884.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702944.2378 EKtot = 193849.7394 EPtot = -896793.9773 BOND = 9857.7717 ANGLE = 26485.5718 DIHED = 37963.7501 1-4 NB = 12590.2708 1-4 EEL = 163007.6980 VDWAALS = 87414.7148 EELEC = -1234113.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 54885.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702939.5591 EKtot = 193932.2619 EPtot = -896871.8209 BOND = 10074.4024 ANGLE = 26372.2593 DIHED = 38017.7116 1-4 NB = 12533.4721 1-4 EEL = 162933.5391 VDWAALS = 88093.5112 EELEC = -1234896.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 54886.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702943.9008 EKtot = 193567.1880 EPtot = -896511.0888 BOND = 9924.4699 ANGLE = 26493.3651 DIHED = 38058.0313 1-4 NB = 12585.3415 1-4 EEL = 162829.5632 VDWAALS = 87748.0216 EELEC = -1234149.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 54887.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702938.7421 EKtot = 193650.4584 EPtot = -896589.2005 BOND = 10088.8323 ANGLE = 26164.5672 DIHED = 38005.8771 1-4 NB = 12552.1676 1-4 EEL = 162938.1450 VDWAALS = 87015.4953 EELEC = -1233354.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 54888.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702944.7764 EKtot = 193823.0151 EPtot = -896767.7915 BOND = 9856.0675 ANGLE = 26203.1040 DIHED = 37921.4301 1-4 NB = 12643.8180 1-4 EEL = 163135.8969 VDWAALS = 88231.9773 EELEC = -1234760.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 54889.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702942.8266 EKtot = 193985.3213 EPtot = -896928.1479 BOND = 9959.6138 ANGLE = 26216.8089 DIHED = 37969.4303 1-4 NB = 12658.3112 1-4 EEL = 163180.3325 VDWAALS = 87012.6630 EELEC = -1233925.3076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 54890.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702945.7891 EKtot = 193823.8951 EPtot = -896769.6842 BOND = 10058.0858 ANGLE = 26243.9689 DIHED = 37931.1380 1-4 NB = 12571.2100 1-4 EEL = 162946.1007 VDWAALS = 87097.0809 EELEC = -1233617.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 54891.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702943.8221 EKtot = 193683.1628 EPtot = -896626.9849 BOND = 10050.3787 ANGLE = 26111.8181 DIHED = 37949.4347 1-4 NB = 12665.5235 1-4 EEL = 163058.4450 VDWAALS = 88089.9236 EELEC = -1234552.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 54892.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702942.7074 EKtot = 193637.3930 EPtot = -896580.1004 BOND = 9845.7807 ANGLE = 26308.1541 DIHED = 37953.1870 1-4 NB = 12549.7293 1-4 EEL = 162894.2375 VDWAALS = 87694.8632 EELEC = -1233826.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 54893.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702946.1464 EKtot = 193481.7791 EPtot = -896427.9255 BOND = 9911.5880 ANGLE = 26470.8535 DIHED = 37904.7189 1-4 NB = 12691.1136 1-4 EEL = 163114.4135 VDWAALS = 87065.7770 EELEC = -1233586.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 54894.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702941.3968 EKtot = 193598.5360 EPtot = -896539.9328 BOND = 9914.2698 ANGLE = 26242.0104 DIHED = 37954.5170 1-4 NB = 12620.3368 1-4 EEL = 163016.8556 VDWAALS = 87928.0564 EELEC = -1234215.9788 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) = 54895.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702943.9966 EKtot = 193960.1665 EPtot = -896904.1631 BOND = 9708.5396 ANGLE = 26191.2104 DIHED = 37955.2784 1-4 NB = 12683.5446 1-4 EEL = 162958.7063 VDWAALS = 87905.3668 EELEC = -1234306.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 54896.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702944.1937 EKtot = 193694.7415 EPtot = -896638.9352 BOND = 9902.9588 ANGLE = 26130.7823 DIHED = 37934.9754 1-4 NB = 12612.3925 1-4 EEL = 162995.9556 VDWAALS = 87293.4552 EELEC = -1233509.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 54897.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702944.2107 EKtot = 193933.9978 EPtot = -896878.2085 BOND = 9797.6851 ANGLE = 26136.9114 DIHED = 37857.1705 1-4 NB = 12588.6601 1-4 EEL = 163065.1126 VDWAALS = 87675.3396 EELEC = -1233999.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 54898.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -702938.3864 EKtot = 193192.1135 EPtot = -896130.4999 BOND = 9956.8647 ANGLE = 26281.4743 DIHED = 37921.9009 1-4 NB = 12549.8494 1-4 EEL = 162930.5891 VDWAALS = 87948.5387 EELEC = -1233719.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 54899.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702944.4846 EKtot = 193421.3918 EPtot = -896365.8765 BOND = 9994.7091 ANGLE = 26139.0608 DIHED = 37979.0177 1-4 NB = 12554.9998 1-4 EEL = 162818.1905 VDWAALS = 87917.4360 EELEC = -1233769.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 54900.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702939.4449 EKtot = 193892.9325 EPtot = -896832.3773 BOND = 9863.3359 ANGLE = 26230.7931 DIHED = 37974.4236 1-4 NB = 12702.8916 1-4 EEL = 163266.8051 VDWAALS = 88004.6098 EELEC = -1234875.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 54901.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702939.1254 EKtot = 193629.8762 EPtot = -896569.0016 BOND = 9951.3291 ANGLE = 26285.5098 DIHED = 37963.3734 1-4 NB = 12587.4338 1-4 EEL = 162883.2491 VDWAALS = 87704.5771 EELEC = -1233944.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 54902.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702944.2984 EKtot = 193949.9392 EPtot = -896894.2377 BOND = 9925.8694 ANGLE = 26098.9985 DIHED = 37943.1549 1-4 NB = 12652.6387 1-4 EEL = 163167.3023 VDWAALS = 87846.2681 EELEC = -1234528.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 54903.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702942.2534 EKtot = 193535.8853 EPtot = -896478.1387 BOND = 9883.2376 ANGLE = 26048.6581 DIHED = 37880.8398 1-4 NB = 12579.2706 1-4 EEL = 163098.5659 VDWAALS = 87728.9801 EELEC = -1233697.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 54904.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702941.6347 EKtot = 193734.8112 EPtot = -896676.4460 BOND = 9837.2078 ANGLE = 26192.2693 DIHED = 37863.8666 1-4 NB = 12651.1777 1-4 EEL = 163202.3218 VDWAALS = 88462.5262 EELEC = -1234885.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 54905.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702942.1328 EKtot = 193546.2459 EPtot = -896488.3787 BOND = 9850.2358 ANGLE = 26242.6026 DIHED = 37904.1955 1-4 NB = 12605.3865 1-4 EEL = 162927.9414 VDWAALS = 87900.6093 EELEC = -1233919.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 54906.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -702945.4745 EKtot = 194265.4327 EPtot = -897210.9072 BOND = 9900.3795 ANGLE = 25925.2858 DIHED = 37877.4043 1-4 NB = 12659.8318 1-4 EEL = 163032.7386 VDWAALS = 87066.1013 EELEC = -1233672.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 54907.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702944.1786 EKtot = 193666.3603 EPtot = -896610.5389 BOND = 9728.5628 ANGLE = 26187.7083 DIHED = 37996.0545 1-4 NB = 12680.5562 1-4 EEL = 163168.1326 VDWAALS = 88096.8945 EELEC = -1234468.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 54908.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702944.1531 EKtot = 193679.6691 EPtot = -896623.8223 BOND = 9773.1147 ANGLE = 26128.8730 DIHED = 37881.5906 1-4 NB = 12721.7132 1-4 EEL = 163124.4193 VDWAALS = 87973.9344 EELEC = -1234227.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 54909.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702941.3017 EKtot = 193732.9873 EPtot = -896674.2890 BOND = 9949.8059 ANGLE = 26066.0703 DIHED = 37878.9858 1-4 NB = 12663.4135 1-4 EEL = 163275.2611 VDWAALS = 87657.7581 EELEC = -1234165.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 54910.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702944.6131 EKtot = 194121.2684 EPtot = -897065.8815 BOND = 9835.5817 ANGLE = 26143.4191 DIHED = 37903.9474 1-4 NB = 12591.3348 1-4 EEL = 163144.6316 VDWAALS = 87878.7317 EELEC = -1234563.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 54911.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702943.3893 EKtot = 193866.2381 EPtot = -896809.6274 BOND = 9959.9515 ANGLE = 26196.0167 DIHED = 37955.3569 1-4 NB = 12604.8782 1-4 EEL = 163080.6733 VDWAALS = 88222.9329 EELEC = -1234829.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 54912.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702939.7705 EKtot = 193678.2589 EPtot = -896618.0294 BOND = 10007.8126 ANGLE = 26247.2670 DIHED = 37997.3564 1-4 NB = 12544.0028 1-4 EEL = 163014.7293 VDWAALS = 87793.0354 EELEC = -1234222.2328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 54913.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702942.5043 EKtot = 193795.6886 EPtot = -896738.1929 BOND = 9789.6680 ANGLE = 26235.8698 DIHED = 37929.5341 1-4 NB = 12644.6410 1-4 EEL = 163176.1267 VDWAALS = 88165.7122 EELEC = -1234679.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 54914.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702940.5710 EKtot = 193777.7395 EPtot = -896718.3106 BOND = 9948.4170 ANGLE = 26453.6944 DIHED = 37968.8729 1-4 NB = 12545.9537 1-4 EEL = 163114.4321 VDWAALS = 88104.7477 EELEC = -1234854.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 54915.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702942.8910 EKtot = 193336.3133 EPtot = -896279.2043 BOND = 9827.1700 ANGLE = 26209.2748 DIHED = 37883.9687 1-4 NB = 12711.4908 1-4 EEL = 163247.4989 VDWAALS = 87468.6458 EELEC = -1233627.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 54916.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702942.4260 EKtot = 193782.4396 EPtot = -896724.8656 BOND = 10011.9847 ANGLE = 26223.9876 DIHED = 37922.1818 1-4 NB = 12647.7536 1-4 EEL = 163078.6589 VDWAALS = 87595.5214 EELEC = -1234204.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 54917.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702943.5222 EKtot = 193981.1065 EPtot = -896924.6287 BOND = 10016.7732 ANGLE = 26426.4394 DIHED = 37790.4993 1-4 NB = 12598.1676 1-4 EEL = 162996.6638 VDWAALS = 88462.3189 EELEC = -1235215.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 54918.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702942.7198 EKtot = 193640.6971 EPtot = -896583.4169 BOND = 9832.7235 ANGLE = 26441.4359 DIHED = 37906.9702 1-4 NB = 12710.9228 1-4 EEL = 163072.9610 VDWAALS = 88024.9331 EELEC = -1234573.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 54919.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702944.0198 EKtot = 193966.7864 EPtot = -896910.8062 BOND = 9964.7300 ANGLE = 26225.2703 DIHED = 37915.5326 1-4 NB = 12557.6990 1-4 EEL = 162980.5823 VDWAALS = 87853.5040 EELEC = -1234408.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 54920.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702942.1095 EKtot = 194020.1359 EPtot = -896962.2454 BOND = 9886.3167 ANGLE = 26345.2107 DIHED = 37896.7626 1-4 NB = 12559.1819 1-4 EEL = 162941.5166 VDWAALS = 88154.1240 EELEC = -1234745.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 54921.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702940.5807 EKtot = 193455.5040 EPtot = -896396.0847 BOND = 10022.7885 ANGLE = 26162.7524 DIHED = 37917.4476 1-4 NB = 12600.2583 1-4 EEL = 163108.2430 VDWAALS = 88110.5029 EELEC = -1234318.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 54922.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702941.1259 EKtot = 193775.3958 EPtot = -896716.5217 BOND = 10017.7963 ANGLE = 26188.9412 DIHED = 37966.8586 1-4 NB = 12638.9385 1-4 EEL = 163126.4894 VDWAALS = 87732.7050 EELEC = -1234388.2508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 54923.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702948.8513 EKtot = 194117.0069 EPtot = -897065.8582 BOND = 10040.8263 ANGLE = 26300.9506 DIHED = 37927.7818 1-4 NB = 12608.0041 1-4 EEL = 163058.0788 VDWAALS = 88000.9580 EELEC = -1235002.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 54924.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702947.1271 EKtot = 193601.5225 EPtot = -896548.6496 BOND = 9895.8286 ANGLE = 26237.2082 DIHED = 37928.4341 1-4 NB = 12649.2689 1-4 EEL = 163208.6199 VDWAALS = 87514.5398 EELEC = -1233982.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 54925.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702943.2443 EKtot = 193656.9321 EPtot = -896600.1764 BOND = 9943.2016 ANGLE = 26384.4115 DIHED = 37903.6884 1-4 NB = 12647.7964 1-4 EEL = 163093.9215 VDWAALS = 88413.6817 EELEC = -1234986.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 54926.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702946.3853 EKtot = 193972.3843 EPtot = -896918.7697 BOND = 9941.5203 ANGLE = 26178.3010 DIHED = 37949.8292 1-4 NB = 12672.4154 1-4 EEL = 163069.7670 VDWAALS = 88287.5449 EELEC = -1235018.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 54927.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702941.4037 EKtot = 193848.5571 EPtot = -896789.9608 BOND = 10004.4844 ANGLE = 26360.1041 DIHED = 37756.0569 1-4 NB = 12676.7017 1-4 EEL = 163102.4939 VDWAALS = 88059.5477 EELEC = -1234749.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 54928.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702942.6125 EKtot = 193908.1277 EPtot = -896850.7402 BOND = 9964.1097 ANGLE = 26399.0633 DIHED = 38074.9240 1-4 NB = 12653.7578 1-4 EEL = 162978.9288 VDWAALS = 87295.4131 EELEC = -1234216.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 54929.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702940.5944 EKtot = 194203.0809 EPtot = -897143.6752 BOND = 9956.8299 ANGLE = 26175.4737 DIHED = 37870.2063 1-4 NB = 12577.2889 1-4 EEL = 162992.3082 VDWAALS = 87662.6207 EELEC = -1234378.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 54930.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702946.7672 EKtot = 193917.7680 EPtot = -896864.5352 BOND = 9952.1809 ANGLE = 25996.3599 DIHED = 37971.8083 1-4 NB = 12681.0190 1-4 EEL = 162937.0508 VDWAALS = 87127.8590 EELEC = -1233530.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 54931.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702943.3182 EKtot = 193357.0026 EPtot = -896300.3209 BOND = 10000.8055 ANGLE = 26489.0085 DIHED = 37885.2940 1-4 NB = 12590.0269 1-4 EEL = 162876.8657 VDWAALS = 88312.0468 EELEC = -1234454.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 54932.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702943.3510 EKtot = 193838.3173 EPtot = -896781.6683 BOND = 10063.6366 ANGLE = 26457.0529 DIHED = 37981.9529 1-4 NB = 12617.5618 1-4 EEL = 162808.0799 VDWAALS = 87902.0023 EELEC = -1234611.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 54933.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702942.4442 EKtot = 193620.4471 EPtot = -896562.8913 BOND = 10062.6003 ANGLE = 26562.7384 DIHED = 37907.8860 1-4 NB = 12463.7993 1-4 EEL = 162934.1880 VDWAALS = 88081.7702 EELEC = -1234575.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 54934.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702944.1638 EKtot = 193997.4031 EPtot = -896941.5669 BOND = 10007.9386 ANGLE = 26402.1208 DIHED = 38081.6963 1-4 NB = 12585.9230 1-4 EEL = 162983.7173 VDWAALS = 88043.1928 EELEC = -1235046.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 54935.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702945.7333 EKtot = 193710.4249 EPtot = -896656.1582 BOND = 10063.9414 ANGLE = 26122.7029 DIHED = 37935.9220 1-4 NB = 12495.5071 1-4 EEL = 163088.1101 VDWAALS = 87918.4554 EELEC = -1234280.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 54936.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702940.7285 EKtot = 193702.4587 EPtot = -896643.1872 BOND = 9876.5447 ANGLE = 26138.2410 DIHED = 37978.1613 1-4 NB = 12668.7371 1-4 EEL = 163234.7925 VDWAALS = 88132.5660 EELEC = -1234672.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 54937.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702944.0551 EKtot = 193709.7575 EPtot = -896653.8127 BOND = 9867.6692 ANGLE = 26335.8619 DIHED = 37868.4352 1-4 NB = 12646.4090 1-4 EEL = 163233.4338 VDWAALS = 87645.8081 EELEC = -1234251.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 54938.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702940.0216 EKtot = 193440.9162 EPtot = -896380.9378 BOND = 9962.7157 ANGLE = 26362.3644 DIHED = 37843.1666 1-4 NB = 12558.8124 1-4 EEL = 163124.6621 VDWAALS = 87103.1799 EELEC = -1233335.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 54939.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702938.3885 EKtot = 193809.4914 EPtot = -896747.8798 BOND = 9892.4407 ANGLE = 26442.0630 DIHED = 37919.4605 1-4 NB = 12573.2015 1-4 EEL = 162825.4152 VDWAALS = 88603.4846 EELEC = -1235003.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 54940.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702940.2986 EKtot = 193581.8021 EPtot = -896522.1007 BOND = 9894.9186 ANGLE = 26327.2763 DIHED = 37976.7884 1-4 NB = 12695.9602 1-4 EEL = 163314.4672 VDWAALS = 87561.7155 EELEC = -1234293.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 54941.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702939.0330 EKtot = 193990.0033 EPtot = -896929.0364 BOND = 10001.5710 ANGLE = 26214.3608 DIHED = 37950.5063 1-4 NB = 12546.0398 1-4 EEL = 162999.9703 VDWAALS = 87430.1293 EELEC = -1234071.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 54942.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702937.6031 EKtot = 193815.7877 EPtot = -896753.3907 BOND = 9900.4520 ANGLE = 26108.1545 DIHED = 37986.3055 1-4 NB = 12542.0850 1-4 EEL = 163229.4049 VDWAALS = 88896.3938 EELEC = -1235416.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 54943.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702937.0917 EKtot = 193885.6427 EPtot = -896822.7344 BOND = 10003.9755 ANGLE = 26185.0562 DIHED = 37879.3833 1-4 NB = 12633.0222 1-4 EEL = 163081.5483 VDWAALS = 88161.4589 EELEC = -1234767.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 54944.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702938.8977 EKtot = 193734.2036 EPtot = -896673.1014 BOND = 9970.7235 ANGLE = 26298.4969 DIHED = 37937.8312 1-4 NB = 12615.5101 1-4 EEL = 163130.4917 VDWAALS = 87993.9384 EELEC = -1234620.0933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 54945.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702937.8862 EKtot = 193559.6487 EPtot = -896497.5349 BOND = 9793.9147 ANGLE = 26433.8937 DIHED = 37975.7718 1-4 NB = 12617.3115 1-4 EEL = 163149.5134 VDWAALS = 87560.4238 EELEC = -1234028.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 54946.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702942.1847 EKtot = 193914.1515 EPtot = -896856.3362 BOND = 9849.2643 ANGLE = 26227.1154 DIHED = 37806.5730 1-4 NB = 12534.6158 1-4 EEL = 162995.4020 VDWAALS = 88041.3985 EELEC = -1234310.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 54947.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702941.2608 EKtot = 193782.1537 EPtot = -896723.4144 BOND = 9879.4394 ANGLE = 26038.8197 DIHED = 37980.1165 1-4 NB = 12630.9706 1-4 EEL = 163208.0677 VDWAALS = 88237.9894 EELEC = -1234698.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 54948.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702942.5132 EKtot = 193917.0502 EPtot = -896859.5634 BOND = 9895.1337 ANGLE = 26108.4391 DIHED = 38001.2689 1-4 NB = 12688.6252 1-4 EEL = 163156.2935 VDWAALS = 87278.2456 EELEC = -1233987.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 54949.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702939.7183 EKtot = 193422.0265 EPtot = -896361.7448 BOND = 9822.7759 ANGLE = 26404.0754 DIHED = 38076.9650 1-4 NB = 12598.3589 1-4 EEL = 163155.6078 VDWAALS = 87470.4615 EELEC = -1233889.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 54950.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702940.6033 EKtot = 193975.3610 EPtot = -896915.9643 BOND = 9847.8951 ANGLE = 26137.6917 DIHED = 37995.7474 1-4 NB = 12697.9863 1-4 EEL = 163098.9103 VDWAALS = 88383.1651 EELEC = -1235077.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 54951.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702943.5301 EKtot = 193701.6763 EPtot = -896645.2064 BOND = 9835.2835 ANGLE = 26181.7040 DIHED = 37940.1887 1-4 NB = 12717.6896 1-4 EEL = 163154.1046 VDWAALS = 88253.9700 EELEC = -1234728.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 54952.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702940.4961 EKtot = 193644.3981 EPtot = -896584.8943 BOND = 9970.8161 ANGLE = 26175.1038 DIHED = 37939.2747 1-4 NB = 12569.0638 1-4 EEL = 163024.0290 VDWAALS = 87938.2826 EELEC = -1234201.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 54953.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702941.2149 EKtot = 193800.9869 EPtot = -896742.2019 BOND = 9940.5199 ANGLE = 26198.8909 DIHED = 37802.6360 1-4 NB = 12638.7616 1-4 EEL = 163018.7000 VDWAALS = 87301.4777 EELEC = -1233643.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 54954.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702942.7539 EKtot = 193536.7271 EPtot = -896479.4810 BOND = 9972.7489 ANGLE = 26253.5222 DIHED = 37882.8407 1-4 NB = 12567.6837 1-4 EEL = 163141.0292 VDWAALS = 87990.4719 EELEC = -1234287.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 54955.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702946.0487 EKtot = 193804.3134 EPtot = -896750.3622 BOND = 9897.0307 ANGLE = 26160.8330 DIHED = 37890.0635 1-4 NB = 12624.9877 1-4 EEL = 163045.2416 VDWAALS = 88412.0178 EELEC = -1234780.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 54956.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702943.0350 EKtot = 193853.5703 EPtot = -896796.6053 BOND = 9903.7708 ANGLE = 26269.7116 DIHED = 37986.1999 1-4 NB = 12643.6876 1-4 EEL = 162949.8961 VDWAALS = 88813.6654 EELEC = -1235363.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 54957.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702942.0113 EKtot = 194087.1233 EPtot = -897029.1345 BOND = 9826.7466 ANGLE = 26129.0792 DIHED = 37866.8139 1-4 NB = 12631.6487 1-4 EEL = 163157.4206 VDWAALS = 87335.3561 EELEC = -1233976.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 54958.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702939.3055 EKtot = 193995.4880 EPtot = -896934.7935 BOND = 9900.8472 ANGLE = 26373.0921 DIHED = 37936.5046 1-4 NB = 12599.4809 1-4 EEL = 163010.9572 VDWAALS = 88519.6684 EELEC = -1235275.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 54959.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702937.5905 EKtot = 193567.4546 EPtot = -896505.0451 BOND = 9866.1333 ANGLE = 26400.6111 DIHED = 37905.4056 1-4 NB = 12637.6124 1-4 EEL = 163001.3724 VDWAALS = 88140.6121 EELEC = -1234456.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 54960.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702946.8222 EKtot = 194058.9798 EPtot = -897005.8020 BOND = 9765.3430 ANGLE = 26198.1327 DIHED = 37973.3007 1-4 NB = 12650.6221 1-4 EEL = 162947.3497 VDWAALS = 87947.4144 EELEC = -1234487.9647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 54961.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702938.0793 EKtot = 193723.4833 EPtot = -896661.5626 BOND = 10071.7844 ANGLE = 26179.4162 DIHED = 37867.1126 1-4 NB = 12583.0584 1-4 EEL = 162938.8986 VDWAALS = 87674.3721 EELEC = -1233976.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 54962.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702939.9107 EKtot = 193479.2442 EPtot = -896419.1549 BOND = 9992.8697 ANGLE = 26125.0222 DIHED = 37885.2243 1-4 NB = 12648.9187 1-4 EEL = 162948.5334 VDWAALS = 88174.7257 EELEC = -1234194.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 54963.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702943.3219 EKtot = 194150.6162 EPtot = -897093.9382 BOND = 9870.7255 ANGLE = 26345.2654 DIHED = 37940.5018 1-4 NB = 12616.1213 1-4 EEL = 162978.4771 VDWAALS = 87874.0178 EELEC = -1234719.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 54964.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702938.1152 EKtot = 194096.0082 EPtot = -897034.1234 BOND = 9835.4440 ANGLE = 26357.6073 DIHED = 37964.5218 1-4 NB = 12605.5871 1-4 EEL = 163214.2672 VDWAALS = 87645.7372 EELEC = -1234657.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 54965.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702939.5852 EKtot = 193464.9572 EPtot = -896404.5424 BOND = 9870.2019 ANGLE = 26205.7727 DIHED = 38031.6018 1-4 NB = 12545.5515 1-4 EEL = 163141.6448 VDWAALS = 87606.5627 EELEC = -1233805.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 54966.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702937.2327 EKtot = 193498.3609 EPtot = -896435.5935 BOND = 9845.9645 ANGLE = 26417.0867 DIHED = 37948.1687 1-4 NB = 12599.5342 1-4 EEL = 163069.9500 VDWAALS = 88300.3719 EELEC = -1234616.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 54967.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702940.1980 EKtot = 193564.2222 EPtot = -896504.4202 BOND = 9940.4646 ANGLE = 26327.4920 DIHED = 37953.5110 1-4 NB = 12585.2242 1-4 EEL = 163087.4187 VDWAALS = 87889.2427 EELEC = -1234287.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 54968.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702941.3647 EKtot = 193611.9539 EPtot = -896553.3187 BOND = 9877.9121 ANGLE = 26323.1482 DIHED = 37889.4149 1-4 NB = 12530.6187 1-4 EEL = 163000.9644 VDWAALS = 87629.3860 EELEC = -1233804.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 54969.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702941.1006 EKtot = 193531.6442 EPtot = -896472.7448 BOND = 9907.0802 ANGLE = 26202.9658 DIHED = 37890.7291 1-4 NB = 12656.1698 1-4 EEL = 163163.9030 VDWAALS = 88352.4860 EELEC = -1234646.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 54970.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702943.4303 EKtot = 194196.7944 EPtot = -897140.2248 BOND = 9981.4232 ANGLE = 26152.4214 DIHED = 37866.9564 1-4 NB = 12707.0431 1-4 EEL = 163177.7268 VDWAALS = 87918.7512 EELEC = -1234944.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 54971.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702937.3465 EKtot = 193801.9653 EPtot = -896739.3118 BOND = 9968.6463 ANGLE = 26337.9277 DIHED = 37907.4900 1-4 NB = 12613.7250 1-4 EEL = 162896.7246 VDWAALS = 88357.6729 EELEC = -1234821.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 54972.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702941.0657 EKtot = 193826.9867 EPtot = -896768.0524 BOND = 9865.4870 ANGLE = 26223.0045 DIHED = 37922.5001 1-4 NB = 12602.9428 1-4 EEL = 163120.2364 VDWAALS = 89183.7087 EELEC = -1235685.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 54973.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702941.8643 EKtot = 194154.2226 EPtot = -897096.0869 BOND = 9940.3993 ANGLE = 26233.5161 DIHED = 37900.5715 1-4 NB = 12679.7281 1-4 EEL = 163251.1469 VDWAALS = 88143.5982 EELEC = -1235245.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 54974.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702939.2522 EKtot = 193728.2943 EPtot = -896667.5465 BOND = 10033.6812 ANGLE = 26322.1166 DIHED = 37878.3215 1-4 NB = 12626.2030 1-4 EEL = 162929.9349 VDWAALS = 87932.3831 EELEC = -1234390.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 54975.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702942.1900 EKtot = 194225.2779 EPtot = -897167.4678 BOND = 9860.0530 ANGLE = 26257.5074 DIHED = 37928.1128 1-4 NB = 12644.7274 1-4 EEL = 163227.0613 VDWAALS = 87958.4272 EELEC = -1235043.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 54976.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702943.6549 EKtot = 193577.4313 EPtot = -896521.0861 BOND = 10052.3828 ANGLE = 26160.5700 DIHED = 37918.2593 1-4 NB = 12627.3247 1-4 EEL = 163023.7360 VDWAALS = 88049.4262 EELEC = -1234352.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 54977.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702942.6668 EKtot = 193643.9941 EPtot = -896586.6610 BOND = 10012.8197 ANGLE = 26371.5160 DIHED = 38046.9413 1-4 NB = 12579.9222 1-4 EEL = 163054.2311 VDWAALS = 87394.9576 EELEC = -1234047.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 54978.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -702940.1023 EKtot = 193137.5474 EPtot = -896077.6497 BOND = 10036.9065 ANGLE = 26215.1524 DIHED = 37976.4076 1-4 NB = 12645.3717 1-4 EEL = 162936.3595 VDWAALS = 87951.9600 EELEC = -1233839.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 54979.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702940.9401 EKtot = 193433.0899 EPtot = -896374.0300 BOND = 9921.0057 ANGLE = 26474.6743 DIHED = 37878.9527 1-4 NB = 12655.9244 1-4 EEL = 162856.6110 VDWAALS = 87614.2924 EELEC = -1233775.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 54980.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702940.4641 EKtot = 193839.3430 EPtot = -896779.8071 BOND = 9875.1757 ANGLE = 26231.6359 DIHED = 37906.3922 1-4 NB = 12688.1328 1-4 EEL = 163272.8698 VDWAALS = 88764.8809 EELEC = -1235518.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 54981.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702940.7013 EKtot = 193724.0884 EPtot = -896664.7897 BOND = 10011.9092 ANGLE = 26343.8907 DIHED = 37875.9306 1-4 NB = 12642.2873 1-4 EEL = 163152.2406 VDWAALS = 88361.3495 EELEC = -1235052.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 54982.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702940.8779 EKtot = 193906.4220 EPtot = -896847.3000 BOND = 9818.7276 ANGLE = 26358.1886 DIHED = 38048.2064 1-4 NB = 12669.2825 1-4 EEL = 163144.8125 VDWAALS = 88240.8939 EELEC = -1235127.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 54983.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702940.6029 EKtot = 193463.2454 EPtot = -896403.8483 BOND = 10000.3491 ANGLE = 26479.0912 DIHED = 38006.5896 1-4 NB = 12564.8428 1-4 EEL = 163020.9067 VDWAALS = 87699.4264 EELEC = -1234175.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 54984.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702940.3922 EKtot = 193564.8416 EPtot = -896505.2338 BOND = 9955.6699 ANGLE = 26131.8088 DIHED = 38056.9065 1-4 NB = 12715.1112 1-4 EEL = 163220.2547 VDWAALS = 87404.0369 EELEC = -1233989.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 54985.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702938.5387 EKtot = 193624.2979 EPtot = -896562.8365 BOND = 9953.7499 ANGLE = 26536.6757 DIHED = 37954.1948 1-4 NB = 12657.9048 1-4 EEL = 163110.8703 VDWAALS = 87845.9652 EELEC = -1234622.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 54986.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702939.1307 EKtot = 193973.9745 EPtot = -896913.1052 BOND = 9866.8767 ANGLE = 26361.4228 DIHED = 37932.2500 1-4 NB = 12693.6631 1-4 EEL = 163066.1317 VDWAALS = 88220.3548 EELEC = -1235053.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 54987.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702941.2885 EKtot = 193778.9676 EPtot = -896720.2561 BOND = 10031.0808 ANGLE = 26346.8348 DIHED = 37955.6368 1-4 NB = 12649.5953 1-4 EEL = 163011.1931 VDWAALS = 87695.9566 EELEC = -1234410.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 54988.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702936.4452 EKtot = 193705.6987 EPtot = -896642.1439 BOND = 10019.1430 ANGLE = 26334.9623 DIHED = 37885.9943 1-4 NB = 12642.7360 1-4 EEL = 162992.6927 VDWAALS = 87836.4542 EELEC = -1234354.1264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 54989.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702944.9279 EKtot = 194005.0860 EPtot = -896950.0139 BOND = 9882.4048 ANGLE = 26214.1051 DIHED = 37836.2799 1-4 NB = 12682.5458 1-4 EEL = 163271.9914 VDWAALS = 88314.2126 EELEC = -1235151.5535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 54990.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702942.4366 EKtot = 193649.6023 EPtot = -896592.0389 BOND = 10005.3110 ANGLE = 26102.4380 DIHED = 37954.1907 1-4 NB = 12633.6529 1-4 EEL = 163091.9515 VDWAALS = 88101.6686 EELEC = -1234481.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 54991.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -702938.4129 EKtot = 193227.2674 EPtot = -896165.6804 BOND = 10027.6275 ANGLE = 26393.9015 DIHED = 37858.9877 1-4 NB = 12657.8479 1-4 EEL = 162934.1060 VDWAALS = 87522.2605 EELEC = -1233560.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 54992.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702944.0245 EKtot = 193657.4426 EPtot = -896601.4670 BOND = 9866.2993 ANGLE = 26311.6372 DIHED = 37913.4428 1-4 NB = 12688.4731 1-4 EEL = 163117.4732 VDWAALS = 88580.0294 EELEC = -1235078.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 54993.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702944.9227 EKtot = 194085.4560 EPtot = -897030.3787 BOND = 9977.7481 ANGLE = 26153.4234 DIHED = 37909.6115 1-4 NB = 12677.4292 1-4 EEL = 163000.1459 VDWAALS = 89363.8031 EELEC = -1236112.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 54994.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702938.5048 EKtot = 193886.4922 EPtot = -896824.9970 BOND = 9890.5767 ANGLE = 26408.2700 DIHED = 37869.2237 1-4 NB = 12643.1238 1-4 EEL = 163212.5412 VDWAALS = 88639.4922 EELEC = -1235488.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 54995.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702937.5005 EKtot = 193663.0445 EPtot = -896600.5449 BOND = 9901.5250 ANGLE = 26324.1152 DIHED = 37967.4892 1-4 NB = 12647.8092 1-4 EEL = 162895.9179 VDWAALS = 87724.0683 EELEC = -1234061.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 54996.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702938.0119 EKtot = 193365.2089 EPtot = -896303.2208 BOND = 10111.7133 ANGLE = 26280.1058 DIHED = 37913.4313 1-4 NB = 12592.8841 1-4 EEL = 163055.4116 VDWAALS = 87683.0078 EELEC = -1233939.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 54997.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702938.3068 EKtot = 193578.1103 EPtot = -896516.4171 BOND = 9884.1335 ANGLE = 26399.8696 DIHED = 37913.5091 1-4 NB = 12579.4915 1-4 EEL = 163060.1369 VDWAALS = 87542.9267 EELEC = -1233896.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 54998.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702940.9608 EKtot = 193842.0003 EPtot = -896782.9611 BOND = 10003.1206 ANGLE = 26439.9859 DIHED = 37957.0760 1-4 NB = 12628.6128 1-4 EEL = 162942.4145 VDWAALS = 88129.9280 EELEC = -1234884.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 54999.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -702944.0354 EKtot = 194420.3785 EPtot = -897364.4138 BOND = 9886.8274 ANGLE = 26235.7534 DIHED = 37857.7089 1-4 NB = 12630.0947 1-4 EEL = 163282.5388 VDWAALS = 88045.3473 EELEC = -1235302.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 55000.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702941.1040 EKtot = 193542.8555 EPtot = -896483.9594 BOND = 9977.3590 ANGLE = 26203.2469 DIHED = 37961.7754 1-4 NB = 12650.0610 1-4 EEL = 163032.9623 VDWAALS = 88659.5549 EELEC = -1234968.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 55001.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702937.7931 EKtot = 193869.1592 EPtot = -896806.9523 BOND = 9981.2749 ANGLE = 26353.0557 DIHED = 38108.2279 1-4 NB = 12567.6326 1-4 EEL = 162857.5644 VDWAALS = 87883.2659 EELEC = -1234557.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 55002.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702941.8099 EKtot = 193857.2953 EPtot = -896799.1052 BOND = 9806.9397 ANGLE = 26144.1093 DIHED = 38019.5233 1-4 NB = 12750.7916 1-4 EEL = 163104.2479 VDWAALS = 88263.7159 EELEC = -1234888.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 55003.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702935.6394 EKtot = 193670.8127 EPtot = -896606.4521 BOND = 9964.4121 ANGLE = 26291.1800 DIHED = 37958.3899 1-4 NB = 12694.6529 1-4 EEL = 163191.5345 VDWAALS = 87183.9784 EELEC = -1233890.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 55004.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702933.7309 EKtot = 193387.4953 EPtot = -896321.2262 BOND = 9969.1692 ANGLE = 26387.7942 DIHED = 37962.5140 1-4 NB = 12603.1283 1-4 EEL = 163136.4865 VDWAALS = 88036.4142 EELEC = -1234416.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 55005.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702936.7131 EKtot = 193504.8931 EPtot = -896441.6062 BOND = 9895.6033 ANGLE = 26380.5335 DIHED = 37957.5977 1-4 NB = 12639.9030 1-4 EEL = 163073.8236 VDWAALS = 88479.1653 EELEC = -1234868.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 55006.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702938.3147 EKtot = 193563.5336 EPtot = -896501.8483 BOND = 9937.9274 ANGLE = 26336.0301 DIHED = 38018.9635 1-4 NB = 12570.6455 1-4 EEL = 162942.9074 VDWAALS = 88114.6737 EELEC = -1234422.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 55007.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702938.5322 EKtot = 193917.5911 EPtot = -896856.1233 BOND = 9976.1918 ANGLE = 26161.9412 DIHED = 37951.9221 1-4 NB = 12650.3985 1-4 EEL = 163335.9185 VDWAALS = 87636.1490 EELEC = -1234568.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 55008.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702943.9073 EKtot = 193828.8631 EPtot = -896772.7704 BOND = 9928.7966 ANGLE = 26366.4743 DIHED = 37924.8565 1-4 NB = 12575.9721 1-4 EEL = 162961.4271 VDWAALS = 88343.8081 EELEC = -1234874.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 55009.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702942.5149 EKtot = 193551.2291 EPtot = -896493.7441 BOND = 9993.9406 ANGLE = 26332.1859 DIHED = 38014.4290 1-4 NB = 12581.9434 1-4 EEL = 162714.5534 VDWAALS = 87651.3897 EELEC = -1233782.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 55010.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702943.1182 EKtot = 193732.7305 EPtot = -896675.8487 BOND = 9974.8894 ANGLE = 26164.3610 DIHED = 37923.8764 1-4 NB = 12621.8854 1-4 EEL = 162947.5968 VDWAALS = 88416.0858 EELEC = -1234724.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 55011.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702940.5262 EKtot = 193501.9730 EPtot = -896442.4992 BOND = 9878.2737 ANGLE = 26601.5565 DIHED = 37995.5728 1-4 NB = 12592.2095 1-4 EEL = 162933.7452 VDWAALS = 88482.0426 EELEC = -1234925.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 55012.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702939.9713 EKtot = 193852.7544 EPtot = -896792.7258 BOND = 9947.8925 ANGLE = 26333.8851 DIHED = 37909.8649 1-4 NB = 12566.1177 1-4 EEL = 162897.2887 VDWAALS = 86829.4957 EELEC = -1233277.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 55013.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702935.4018 EKtot = 193633.4616 EPtot = -896568.8634 BOND = 9899.0076 ANGLE = 26355.6768 DIHED = 37967.0689 1-4 NB = 12642.5980 1-4 EEL = 163207.9930 VDWAALS = 87766.5659 EELEC = -1234407.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 55014.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702940.8719 EKtot = 193353.0749 EPtot = -896293.9468 BOND = 9882.7381 ANGLE = 26267.0517 DIHED = 37942.1344 1-4 NB = 12635.5351 1-4 EEL = 163216.6633 VDWAALS = 87794.5960 EELEC = -1234032.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 55015.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702939.8350 EKtot = 193722.2429 EPtot = -896662.0778 BOND = 9894.6058 ANGLE = 26522.1325 DIHED = 38011.5194 1-4 NB = 12611.1117 1-4 EEL = 163108.9080 VDWAALS = 87620.4749 EELEC = -1234430.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 55016.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702937.2241 EKtot = 193596.0948 EPtot = -896533.3189 BOND = 10017.1394 ANGLE = 26497.9468 DIHED = 37944.9960 1-4 NB = 12565.9152 1-4 EEL = 163081.3588 VDWAALS = 88233.4921 EELEC = -1234874.1672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 55017.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702936.6574 EKtot = 193661.2789 EPtot = -896597.9363 BOND = 10134.9925 ANGLE = 26174.1454 DIHED = 37891.2889 1-4 NB = 12599.7117 1-4 EEL = 163002.2976 VDWAALS = 88413.3193 EELEC = -1234813.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 55018.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702938.6993 EKtot = 193977.5708 EPtot = -896916.2701 BOND = 10098.5896 ANGLE = 26681.7937 DIHED = 37887.9982 1-4 NB = 12472.9446 1-4 EEL = 162981.0880 VDWAALS = 88219.5815 EELEC = -1235258.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 55019.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702940.7094 EKtot = 193491.6284 EPtot = -896432.3377 BOND = 10030.2674 ANGLE = 26301.7751 DIHED = 37945.0978 1-4 NB = 12608.0944 1-4 EEL = 163285.9447 VDWAALS = 87714.2503 EELEC = -1234317.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 55020.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702939.5053 EKtot = 193806.0971 EPtot = -896745.6024 BOND = 9998.2347 ANGLE = 26430.8930 DIHED = 37964.6077 1-4 NB = 12579.7265 1-4 EEL = 163013.8521 VDWAALS = 87983.1742 EELEC = -1234716.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 55021.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702938.5854 EKtot = 193655.7668 EPtot = -896594.3522 BOND = 9920.5200 ANGLE = 26433.1996 DIHED = 37911.0873 1-4 NB = 12619.3154 1-4 EEL = 163035.1352 VDWAALS = 88570.4319 EELEC = -1235084.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 55022.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702939.1200 EKtot = 193465.9220 EPtot = -896405.0420 BOND = 9958.1963 ANGLE = 26525.4535 DIHED = 38022.4997 1-4 NB = 12537.9870 1-4 EEL = 163025.3973 VDWAALS = 87947.3008 EELEC = -1234421.8765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 55023.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702940.5442 EKtot = 193867.8410 EPtot = -896808.3852 BOND = 9838.6592 ANGLE = 26257.5924 DIHED = 37986.7189 1-4 NB = 12644.7938 1-4 EEL = 163266.8459 VDWAALS = 87550.5612 EELEC = -1234353.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 55024.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702939.4130 EKtot = 193937.9075 EPtot = -896877.3205 BOND = 10032.9190 ANGLE = 26175.8596 DIHED = 37899.1758 1-4 NB = 12609.8397 1-4 EEL = 163018.5817 VDWAALS = 87585.0282 EELEC = -1234198.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 55025.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702939.4064 EKtot = 193987.7236 EPtot = -896927.1300 BOND = 10073.3061 ANGLE = 26273.2381 DIHED = 37759.4945 1-4 NB = 12574.3167 1-4 EEL = 163149.9347 VDWAALS = 87726.0970 EELEC = -1234483.5170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 55026.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702939.9738 EKtot = 193780.9232 EPtot = -896720.8970 BOND = 9900.2957 ANGLE = 26260.2812 DIHED = 38007.1343 1-4 NB = 12632.4345 1-4 EEL = 163211.8260 VDWAALS = 87887.5797 EELEC = -1234620.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 55027.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702942.2718 EKtot = 194082.9975 EPtot = -897025.2693 BOND = 9852.2474 ANGLE = 26340.9669 DIHED = 37896.2787 1-4 NB = 12630.3891 1-4 EEL = 163113.8325 VDWAALS = 87964.2225 EELEC = -1234823.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 55028.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702939.3945 EKtot = 193350.1589 EPtot = -896289.5534 BOND = 9921.1088 ANGLE = 26428.7933 DIHED = 37972.6857 1-4 NB = 12617.1243 1-4 EEL = 162965.3967 VDWAALS = 87874.0446 EELEC = -1234068.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 55029.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702941.0901 EKtot = 193662.8924 EPtot = -896603.9825 BOND = 9975.5341 ANGLE = 26497.5762 DIHED = 37957.0039 1-4 NB = 12617.4160 1-4 EEL = 163192.2553 VDWAALS = 87841.0863 EELEC = -1234684.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 55030.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702937.9015 EKtot = 193315.4829 EPtot = -896253.3844 BOND = 9960.7638 ANGLE = 26377.3615 DIHED = 38075.1751 1-4 NB = 12624.3567 1-4 EEL = 163168.6033 VDWAALS = 87980.5952 EELEC = -1234440.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 55031.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702937.7006 EKtot = 193710.2023 EPtot = -896647.9029 BOND = 9926.1858 ANGLE = 26473.1253 DIHED = 37846.4083 1-4 NB = 12654.6928 1-4 EEL = 163127.1955 VDWAALS = 88423.3382 EELEC = -1235098.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 55032.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702942.1623 EKtot = 193362.7898 EPtot = -896304.9521 BOND = 9910.4481 ANGLE = 26201.8179 DIHED = 37863.9828 1-4 NB = 12688.4473 1-4 EEL = 163249.2575 VDWAALS = 88683.0369 EELEC = -1234901.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 55033.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702941.6739 EKtot = 193829.1780 EPtot = -896770.8519 BOND = 9994.3960 ANGLE = 26212.1218 DIHED = 37954.6576 1-4 NB = 12605.9903 1-4 EEL = 163202.5518 VDWAALS = 88011.4470 EELEC = -1234752.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 55034.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702940.7956 EKtot = 193722.4613 EPtot = -896663.2568 BOND = 10151.9926 ANGLE = 26119.9025 DIHED = 37857.5573 1-4 NB = 12611.1468 1-4 EEL = 163223.7795 VDWAALS = 88576.8973 EELEC = -1235204.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 55035.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702940.1460 EKtot = 193796.3357 EPtot = -896736.4817 BOND = 9815.1318 ANGLE = 26380.8306 DIHED = 38008.3672 1-4 NB = 12658.4784 1-4 EEL = 163071.9154 VDWAALS = 88835.7947 EELEC = -1235506.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 55036.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702937.3279 EKtot = 193598.5372 EPtot = -896535.8651 BOND = 9851.6499 ANGLE = 26251.0449 DIHED = 37888.9746 1-4 NB = 12686.1697 1-4 EEL = 163092.8885 VDWAALS = 87056.8333 EELEC = -1233363.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 55037.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702939.4844 EKtot = 193833.5071 EPtot = -896772.9916 BOND = 9974.5106 ANGLE = 26278.6395 DIHED = 37868.9761 1-4 NB = 12621.0816 1-4 EEL = 163198.7421 VDWAALS = 88464.8192 EELEC = -1235179.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 55038.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702936.4440 EKtot = 193401.0630 EPtot = -896337.5070 BOND = 9901.0326 ANGLE = 26374.3522 DIHED = 38000.0726 1-4 NB = 12695.8411 1-4 EEL = 163237.2953 VDWAALS = 88217.3694 EELEC = -1234763.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 55039.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702937.2288 EKtot = 193553.8877 EPtot = -896491.1165 BOND = 9896.4017 ANGLE = 26516.6241 DIHED = 37935.0351 1-4 NB = 12634.3472 1-4 EEL = 162986.2666 VDWAALS = 87627.9331 EELEC = -1234087.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 55040.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -702945.1569 EKtot = 194384.3357 EPtot = -897329.4926 BOND = 9974.7233 ANGLE = 26159.9757 DIHED = 37911.8500 1-4 NB = 12637.5810 1-4 EEL = 163047.3507 VDWAALS = 88920.2951 EELEC = -1235981.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 55041.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702938.8884 EKtot = 193450.0068 EPtot = -896388.8952 BOND = 9973.5382 ANGLE = 26331.1617 DIHED = 37985.3840 1-4 NB = 12606.2610 1-4 EEL = 163200.4299 VDWAALS = 87485.6901 EELEC = -1233971.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 55042.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702939.8793 EKtot = 193886.1791 EPtot = -896826.0584 BOND = 9909.7065 ANGLE = 26467.0647 DIHED = 38032.0924 1-4 NB = 12658.9144 1-4 EEL = 163098.8553 VDWAALS = 88278.8231 EELEC = -1235271.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 55043.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702940.3746 EKtot = 193853.7678 EPtot = -896794.1424 BOND = 9933.8921 ANGLE = 26314.8819 DIHED = 37846.5267 1-4 NB = 12681.5907 1-4 EEL = 163041.7832 VDWAALS = 87796.8556 EELEC = -1234409.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 55044.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702936.6249 EKtot = 193407.6137 EPtot = -896344.2386 BOND = 9967.1570 ANGLE = 26430.3844 DIHED = 37888.9469 1-4 NB = 12598.5367 1-4 EEL = 163172.2455 VDWAALS = 87863.9223 EELEC = -1234265.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 55045.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702939.7384 EKtot = 193790.0039 EPtot = -896729.7423 BOND = 9946.1329 ANGLE = 26351.7863 DIHED = 37914.6530 1-4 NB = 12634.5472 1-4 EEL = 162986.3516 VDWAALS = 88208.6497 EELEC = -1234771.8630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 55046.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702939.1241 EKtot = 193321.7910 EPtot = -896260.9151 BOND = 9909.9807 ANGLE = 26325.4676 DIHED = 37924.0525 1-4 NB = 12641.1551 1-4 EEL = 163158.4397 VDWAALS = 86717.4655 EELEC = -1232937.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 55047.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702942.5230 EKtot = 193929.4348 EPtot = -896871.9578 BOND = 9983.1865 ANGLE = 26248.6069 DIHED = 37899.3282 1-4 NB = 12584.1149 1-4 EEL = 163045.1809 VDWAALS = 87892.8004 EELEC = -1234525.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 55048.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702937.9595 EKtot = 193891.4479 EPtot = -896829.4074 BOND = 10095.8476 ANGLE = 26070.0248 DIHED = 37957.3383 1-4 NB = 12595.1950 1-4 EEL = 162948.7469 VDWAALS = 88317.3615 EELEC = -1234813.9215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 55049.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702937.5164 EKtot = 193849.1611 EPtot = -896786.6775 BOND = 9889.4569 ANGLE = 26259.5519 DIHED = 37971.1882 1-4 NB = 12641.1370 1-4 EEL = 163162.8006 VDWAALS = 87842.6056 EELEC = -1234553.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 55050.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702937.4129 EKtot = 193668.8937 EPtot = -896606.3066 BOND = 9881.8855 ANGLE = 26218.5341 DIHED = 37907.4204 1-4 NB = 12662.2926 1-4 EEL = 163155.8519 VDWAALS = 88224.1668 EELEC = -1234656.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 55051.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702939.9529 EKtot = 193770.1068 EPtot = -896710.0598 BOND = 9869.8078 ANGLE = 26296.6699 DIHED = 37964.2433 1-4 NB = 12613.3703 1-4 EEL = 162967.1461 VDWAALS = 88527.3975 EELEC = -1234948.6945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 55052.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702940.8021 EKtot = 193645.8244 EPtot = -896586.6265 BOND = 9842.1393 ANGLE = 26099.3352 DIHED = 37997.4628 1-4 NB = 12703.0869 1-4 EEL = 163188.8887 VDWAALS = 88520.3175 EELEC = -1234937.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 55053.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702939.6637 EKtot = 193624.7757 EPtot = -896564.4394 BOND = 9876.5447 ANGLE = 26200.2251 DIHED = 37962.0846 1-4 NB = 12608.1812 1-4 EEL = 163151.5935 VDWAALS = 88520.0312 EELEC = -1234883.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 55054.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702940.5365 EKtot = 193508.0191 EPtot = -896448.5557 BOND = 9885.7085 ANGLE = 26112.5252 DIHED = 37850.2212 1-4 NB = 12685.2695 1-4 EEL = 163140.5647 VDWAALS = 88621.5932 EELEC = -1234744.4380 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) = 55055.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702940.4647 EKtot = 193695.3048 EPtot = -896635.7695 BOND = 9844.1931 ANGLE = 26424.3815 DIHED = 38041.6804 1-4 NB = 12529.5853 1-4 EEL = 162860.7386 VDWAALS = 87435.1990 EELEC = -1233771.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 55056.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702939.4119 EKtot = 193551.1600 EPtot = -896490.5719 BOND = 9954.0426 ANGLE = 26340.8612 DIHED = 37971.2379 1-4 NB = 12580.5401 1-4 EEL = 163159.6301 VDWAALS = 87634.4409 EELEC = -1234131.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 55057.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702941.0607 EKtot = 193845.0394 EPtot = -896786.1001 BOND = 9897.3032 ANGLE = 26146.6916 DIHED = 37871.5316 1-4 NB = 12660.5623 1-4 EEL = 163066.0270 VDWAALS = 87355.8008 EELEC = -1233784.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 55058.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702936.1927 EKtot = 193843.6691 EPtot = -896779.8619 BOND = 10130.5428 ANGLE = 26334.4704 DIHED = 37818.6565 1-4 NB = 12575.6061 1-4 EEL = 163122.9418 VDWAALS = 87449.1535 EELEC = -1234211.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 55059.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702942.7487 EKtot = 193468.9769 EPtot = -896411.7256 BOND = 9925.4011 ANGLE = 26165.1146 DIHED = 37894.7405 1-4 NB = 12658.2731 1-4 EEL = 163238.7014 VDWAALS = 87584.5273 EELEC = -1233878.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 55060.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702945.8538 EKtot = 194104.1142 EPtot = -897049.9680 BOND = 9905.1808 ANGLE = 26313.4373 DIHED = 37894.2180 1-4 NB = 12639.3682 1-4 EEL = 162964.6817 VDWAALS = 87695.2432 EELEC = -1234462.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 55061.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702936.5797 EKtot = 193490.4192 EPtot = -896426.9989 BOND = 10034.4427 ANGLE = 26262.6718 DIHED = 37980.4559 1-4 NB = 12635.5218 1-4 EEL = 163109.5919 VDWAALS = 87895.7167 EELEC = -1234345.3997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 55062.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702940.7082 EKtot = 193611.9526 EPtot = -896552.6607 BOND = 9920.4028 ANGLE = 26068.2007 DIHED = 37963.1506 1-4 NB = 12628.4755 1-4 EEL = 162959.3775 VDWAALS = 87374.3982 EELEC = -1233466.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 55063.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -702938.1120 EKtot = 193062.8598 EPtot = -896000.9718 BOND = 9914.0212 ANGLE = 26414.6697 DIHED = 37919.5184 1-4 NB = 12666.3051 1-4 EEL = 163154.6340 VDWAALS = 88123.3065 EELEC = -1234193.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 55064.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702936.4715 EKtot = 193591.7023 EPtot = -896528.1738 BOND = 9914.2513 ANGLE = 26361.6254 DIHED = 37963.1789 1-4 NB = 12568.9695 1-4 EEL = 163157.7025 VDWAALS = 88006.7046 EELEC = -1234500.6060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 55065.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702939.3021 EKtot = 193860.2214 EPtot = -896799.5235 BOND = 9931.7069 ANGLE = 26167.3941 DIHED = 37934.9539 1-4 NB = 12636.9971 1-4 EEL = 163146.4623 VDWAALS = 88284.4299 EELEC = -1234901.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 55066.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -702940.0914 EKtot = 194452.7286 EPtot = -897392.8199 BOND = 10057.1051 ANGLE = 26006.5016 DIHED = 37995.0448 1-4 NB = 12603.8607 1-4 EEL = 163052.2666 VDWAALS = 88444.9089 EELEC = -1235552.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 55067.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702939.1123 EKtot = 193710.5575 EPtot = -896649.6698 BOND = 9979.7945 ANGLE = 26268.9664 DIHED = 37863.8262 1-4 NB = 12673.6541 1-4 EEL = 163142.8614 VDWAALS = 86839.4154 EELEC = -1233418.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 55068.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702941.9177 EKtot = 193660.0239 EPtot = -896601.9415 BOND = 9853.4353 ANGLE = 26197.8377 DIHED = 37912.5051 1-4 NB = 12667.3779 1-4 EEL = 163021.5293 VDWAALS = 87841.2160 EELEC = -1234095.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 55069.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702939.8118 EKtot = 193584.6144 EPtot = -896524.4262 BOND = 9862.4412 ANGLE = 26497.9925 DIHED = 37932.9888 1-4 NB = 12580.4524 1-4 EEL = 163291.6684 VDWAALS = 88497.5506 EELEC = -1235187.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 55070.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702938.4363 EKtot = 193293.7007 EPtot = -896232.1370 BOND = 10011.4774 ANGLE = 26237.8537 DIHED = 37909.1062 1-4 NB = 12633.3387 1-4 EEL = 162897.7835 VDWAALS = 88864.8175 EELEC = -1234786.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 55071.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702937.2201 EKtot = 193522.0640 EPtot = -896459.2840 BOND = 9840.2865 ANGLE = 26131.4108 DIHED = 37963.1421 1-4 NB = 12648.8319 1-4 EEL = 163105.1121 VDWAALS = 87847.1296 EELEC = -1233995.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 55072.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702942.3803 EKtot = 193975.9343 EPtot = -896918.3147 BOND = 9974.7380 ANGLE = 26203.0673 DIHED = 37872.9995 1-4 NB = 12633.2530 1-4 EEL = 163333.4131 VDWAALS = 87897.7789 EELEC = -1234833.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 55073.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702941.9989 EKtot = 193945.7869 EPtot = -896887.7858 BOND = 9876.7685 ANGLE = 26266.9472 DIHED = 38033.6878 1-4 NB = 12629.9302 1-4 EEL = 163089.8575 VDWAALS = 87988.8510 EELEC = -1234773.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 55074.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702943.7476 EKtot = 193943.9414 EPtot = -896887.6890 BOND = 9902.0372 ANGLE = 26480.2464 DIHED = 37927.7039 1-4 NB = 12644.4850 1-4 EEL = 163095.6476 VDWAALS = 87892.0644 EELEC = -1234829.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 55075.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702939.2977 EKtot = 193650.4782 EPtot = -896589.7760 BOND = 10079.9883 ANGLE = 26341.9270 DIHED = 37956.3320 1-4 NB = 12594.5207 1-4 EEL = 163131.6767 VDWAALS = 87204.0875 EELEC = -1233898.3082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 55076.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702939.5924 EKtot = 193669.6800 EPtot = -896609.2724 BOND = 9833.0469 ANGLE = 26248.6467 DIHED = 38062.6474 1-4 NB = 12630.5945 1-4 EEL = 163060.1157 VDWAALS = 88065.8801 EELEC = -1234510.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 55077.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702938.1161 EKtot = 194015.5334 EPtot = -896953.6495 BOND = 9833.4436 ANGLE = 26202.6390 DIHED = 38043.5802 1-4 NB = 12622.1134 1-4 EEL = 163094.8999 VDWAALS = 88414.9097 EELEC = -1235165.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 55078.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702937.6248 EKtot = 193661.2986 EPtot = -896598.9234 BOND = 10017.9858 ANGLE = 26166.1736 DIHED = 37848.7680 1-4 NB = 12685.7738 1-4 EEL = 163393.7867 VDWAALS = 87673.4024 EELEC = -1234384.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 55079.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702941.2532 EKtot = 194102.1733 EPtot = -897043.4265 BOND = 9871.0185 ANGLE = 26257.0825 DIHED = 38000.6386 1-4 NB = 12650.2089 1-4 EEL = 163134.8133 VDWAALS = 87313.1807 EELEC = -1234270.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 55080.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702942.9869 EKtot = 194071.6154 EPtot = -897014.6023 BOND = 9948.0120 ANGLE = 26130.0579 DIHED = 37856.2393 1-4 NB = 12665.3047 1-4 EEL = 163245.0619 VDWAALS = 87453.8363 EELEC = -1234313.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 55081.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -702944.2648 EKtot = 194447.0529 EPtot = -897391.3176 BOND = 9887.0309 ANGLE = 26441.2298 DIHED = 38045.2779 1-4 NB = 12612.9362 1-4 EEL = 163149.4099 VDWAALS = 88420.6833 EELEC = -1235947.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 55082.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702938.8737 EKtot = 193923.1933 EPtot = -896862.0670 BOND = 9839.3358 ANGLE = 26561.1208 DIHED = 37798.4371 1-4 NB = 12640.4467 1-4 EEL = 163037.9657 VDWAALS = 88325.4054 EELEC = -1235064.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 55083.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702939.4839 EKtot = 193648.0556 EPtot = -896587.5395 BOND = 9883.3606 ANGLE = 26294.6739 DIHED = 37873.0396 1-4 NB = 12600.1633 1-4 EEL = 163093.1776 VDWAALS = 88030.1372 EELEC = -1234362.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 55084.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702938.9418 EKtot = 193844.8035 EPtot = -896783.7452 BOND = 10055.3406 ANGLE = 26350.0906 DIHED = 37923.9495 1-4 NB = 12558.9966 1-4 EEL = 162943.1348 VDWAALS = 87860.6338 EELEC = -1234475.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 55085.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702940.7478 EKtot = 194026.1767 EPtot = -896966.9245 BOND = 9995.2847 ANGLE = 26244.0774 DIHED = 38005.1398 1-4 NB = 12575.5945 1-4 EEL = 163149.5509 VDWAALS = 88153.1789 EELEC = -1235089.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 55086.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702942.1396 EKtot = 194196.5912 EPtot = -897138.7308 BOND = 9929.0810 ANGLE = 25983.8651 DIHED = 37902.2941 1-4 NB = 12642.9658 1-4 EEL = 163272.5355 VDWAALS = 87986.0166 EELEC = -1234855.4889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 55087.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702938.3457 EKtot = 194074.5169 EPtot = -897012.8626 BOND = 9884.2964 ANGLE = 26339.8327 DIHED = 37905.3874 1-4 NB = 12636.7145 1-4 EEL = 163336.4279 VDWAALS = 87069.2433 EELEC = -1234184.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 55088.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702940.3018 EKtot = 193204.3645 EPtot = -896144.6663 BOND = 9834.8362 ANGLE = 26184.7770 DIHED = 38036.7531 1-4 NB = 12640.8789 1-4 EEL = 163238.4998 VDWAALS = 87910.6966 EELEC = -1233991.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 55089.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702941.6482 EKtot = 193865.1662 EPtot = -896806.8144 BOND = 9938.4625 ANGLE = 26181.1906 DIHED = 37973.7938 1-4 NB = 12622.4065 1-4 EEL = 163022.6166 VDWAALS = 87751.7522 EELEC = -1234297.0365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 55090.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702938.7100 EKtot = 193659.9921 EPtot = -896598.7020 BOND = 10014.2222 ANGLE = 26091.6917 DIHED = 37871.5338 1-4 NB = 12620.1821 1-4 EEL = 163056.4342 VDWAALS = 87527.7017 EELEC = -1233780.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 55091.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702942.0765 EKtot = 193801.0977 EPtot = -896743.1742 BOND = 9930.5866 ANGLE = 26254.7520 DIHED = 37754.3619 1-4 NB = 12663.4598 1-4 EEL = 163062.7130 VDWAALS = 87926.7731 EELEC = -1234335.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 55092.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702940.5816 EKtot = 193332.6981 EPtot = -896273.2798 BOND = 10050.3439 ANGLE = 26145.3478 DIHED = 38008.9869 1-4 NB = 12582.0684 1-4 EEL = 163221.3683 VDWAALS = 88622.8088 EELEC = -1234904.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 55093.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702939.2902 EKtot = 193488.4665 EPtot = -896427.7567 BOND = 9888.9212 ANGLE = 26419.1359 DIHED = 37809.8587 1-4 NB = 12630.0811 1-4 EEL = 163055.6374 VDWAALS = 87517.2687 EELEC = -1233748.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 55094.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702936.5713 EKtot = 193706.7436 EPtot = -896643.3148 BOND = 9833.1749 ANGLE = 26318.1025 DIHED = 37848.6743 1-4 NB = 12721.0045 1-4 EEL = 163069.0123 VDWAALS = 87814.8587 EELEC = -1234248.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 55095.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702941.8464 EKtot = 193829.9167 EPtot = -896771.7631 BOND = 9999.7330 ANGLE = 26116.4811 DIHED = 37999.8310 1-4 NB = 12641.2998 1-4 EEL = 162916.1674 VDWAALS = 87919.7024 EELEC = -1234364.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 55096.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702937.0801 EKtot = 193524.2442 EPtot = -896461.3243 BOND = 10008.9033 ANGLE = 26638.0404 DIHED = 37946.8739 1-4 NB = 12613.5358 1-4 EEL = 162944.7007 VDWAALS = 88571.6085 EELEC = -1235184.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 55097.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702943.0734 EKtot = 193769.5372 EPtot = -896712.6106 BOND = 9944.3766 ANGLE = 26264.7459 DIHED = 37929.8802 1-4 NB = 12622.0994 1-4 EEL = 162987.1557 VDWAALS = 87589.7524 EELEC = -1234050.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 55098.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702945.0955 EKtot = 193837.4435 EPtot = -896782.5390 BOND = 9954.2943 ANGLE = 26293.6106 DIHED = 37944.3854 1-4 NB = 12742.3742 1-4 EEL = 163205.5329 VDWAALS = 88348.8206 EELEC = -1235271.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 55099.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702940.8812 EKtot = 193746.0061 EPtot = -896686.8873 BOND = 9987.6545 ANGLE = 26498.0147 DIHED = 37931.0722 1-4 NB = 12546.5428 1-4 EEL = 162940.2887 VDWAALS = 87127.6682 EELEC = -1233718.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 55100.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702941.2224 EKtot = 193803.4353 EPtot = -896744.6577 BOND = 10029.0334 ANGLE = 26433.0016 DIHED = 37980.7699 1-4 NB = 12611.8682 1-4 EEL = 163110.4901 VDWAALS = 87992.1517 EELEC = -1234901.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 55101.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702938.4507 EKtot = 193540.5066 EPtot = -896478.9574 BOND = 9813.3408 ANGLE = 26354.0420 DIHED = 37901.4421 1-4 NB = 12736.0092 1-4 EEL = 163198.3290 VDWAALS = 88304.9876 EELEC = -1234787.1082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 55102.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702940.1117 EKtot = 193918.9755 EPtot = -896859.0873 BOND = 9867.6752 ANGLE = 26335.1292 DIHED = 37978.7710 1-4 NB = 12543.4956 1-4 EEL = 163070.6092 VDWAALS = 87985.3044 EELEC = -1234640.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 55103.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702939.8981 EKtot = 194062.4687 EPtot = -897002.3667 BOND = 10015.5850 ANGLE = 26361.0081 DIHED = 38086.6352 1-4 NB = 12586.2330 1-4 EEL = 162938.5640 VDWAALS = 87612.5304 EELEC = -1234602.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 55104.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702942.0960 EKtot = 193868.2451 EPtot = -896810.3410 BOND = 10013.6263 ANGLE = 26310.8519 DIHED = 37958.7564 1-4 NB = 12670.4291 1-4 EEL = 163041.2241 VDWAALS = 87488.4904 EELEC = -1234293.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 55105.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702940.8094 EKtot = 193477.2229 EPtot = -896418.0323 BOND = 9940.8125 ANGLE = 26383.5980 DIHED = 37952.2645 1-4 NB = 12680.4548 1-4 EEL = 163111.0263 VDWAALS = 87632.9743 EELEC = -1234119.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 55106.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702941.8644 EKtot = 194142.0489 EPtot = -897083.9134 BOND = 9935.2557 ANGLE = 26164.6391 DIHED = 37852.6744 1-4 NB = 12678.2958 1-4 EEL = 162984.8767 VDWAALS = 88555.5553 EELEC = -1235255.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 55107.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702938.0078 EKtot = 193615.7540 EPtot = -896553.7619 BOND = 9914.2738 ANGLE = 26321.4743 DIHED = 37907.5890 1-4 NB = 12612.7555 1-4 EEL = 162846.1236 VDWAALS = 87701.6525 EELEC = -1233857.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 55108.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702936.2921 EKtot = 193787.9679 EPtot = -896724.2601 BOND = 9801.7687 ANGLE = 26206.7088 DIHED = 37939.9446 1-4 NB = 12654.4287 1-4 EEL = 163066.4703 VDWAALS = 86911.6999 EELEC = -1233305.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 55109.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702934.4761 EKtot = 193703.7488 EPtot = -896638.2249 BOND = 10003.1383 ANGLE = 26432.6934 DIHED = 37957.8377 1-4 NB = 12549.9516 1-4 EEL = 163150.5355 VDWAALS = 87820.9156 EELEC = -1234553.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 55110.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -702938.1257 EKtot = 193106.0957 EPtot = -896044.2214 BOND = 10154.7910 ANGLE = 26349.8206 DIHED = 37974.8848 1-4 NB = 12575.2856 1-4 EEL = 162913.0828 VDWAALS = 88459.8409 EELEC = -1234471.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 55111.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702940.7539 EKtot = 193661.0573 EPtot = -896601.8112 BOND = 9970.8923 ANGLE = 26384.7509 DIHED = 37934.0676 1-4 NB = 12619.0511 1-4 EEL = 163015.1550 VDWAALS = 88075.2965 EELEC = -1234601.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 55112.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702942.2523 EKtot = 194106.2566 EPtot = -897048.5089 BOND = 9884.2150 ANGLE = 26463.0453 DIHED = 38019.3140 1-4 NB = 12639.2752 1-4 EEL = 163017.3360 VDWAALS = 88080.2113 EELEC = -1235151.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 55113.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702939.9174 EKtot = 193781.5228 EPtot = -896721.4401 BOND = 9976.2507 ANGLE = 26255.7744 DIHED = 38083.7831 1-4 NB = 12699.0336 1-4 EEL = 163019.6825 VDWAALS = 87961.2894 EELEC = -1234717.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 55114.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702940.4849 EKtot = 194044.0600 EPtot = -896984.5448 BOND = 9978.6192 ANGLE = 26099.5258 DIHED = 37935.7560 1-4 NB = 12688.9848 1-4 EEL = 163084.5722 VDWAALS = 87653.0086 EELEC = -1234425.0114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 55115.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702943.2185 EKtot = 193579.3694 EPtot = -896522.5879 BOND = 9942.3525 ANGLE = 26274.3895 DIHED = 37936.1544 1-4 NB = 12655.3295 1-4 EEL = 163130.4328 VDWAALS = 88605.2648 EELEC = -1235066.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 55116.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702940.0094 EKtot = 193698.5910 EPtot = -896638.6004 BOND = 9774.0864 ANGLE = 26308.5500 DIHED = 38002.6837 1-4 NB = 12676.8939 1-4 EEL = 162905.8955 VDWAALS = 88269.2084 EELEC = -1234575.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 55117.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702936.0565 EKtot = 193616.9936 EPtot = -896553.0501 BOND = 9922.0566 ANGLE = 26394.8485 DIHED = 37920.7874 1-4 NB = 12570.6743 1-4 EEL = 162921.3822 VDWAALS = 88053.0228 EELEC = -1234335.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 55118.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702937.6691 EKtot = 193843.7802 EPtot = -896781.4493 BOND = 9926.8559 ANGLE = 26303.8106 DIHED = 38012.1797 1-4 NB = 12542.9818 1-4 EEL = 162908.5163 VDWAALS = 87710.3644 EELEC = -1234186.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 55119.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702935.1468 EKtot = 193959.3103 EPtot = -896894.4571 BOND = 10008.4668 ANGLE = 26338.1892 DIHED = 37969.8470 1-4 NB = 12623.0678 1-4 EEL = 162962.4693 VDWAALS = 88411.1040 EELEC = -1235207.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 55120.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702935.7341 EKtot = 194021.6923 EPtot = -896957.4265 BOND = 9933.8736 ANGLE = 26372.7004 DIHED = 38004.8038 1-4 NB = 12585.8959 1-4 EEL = 162957.8580 VDWAALS = 87923.3837 EELEC = -1234735.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 55121.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702935.1248 EKtot = 193856.7880 EPtot = -896791.9127 BOND = 9897.6407 ANGLE = 26454.5792 DIHED = 37908.4395 1-4 NB = 12558.2416 1-4 EEL = 162859.5310 VDWAALS = 88487.7397 EELEC = -1234958.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 55122.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702936.5428 EKtot = 193506.0489 EPtot = -896442.5917 BOND = 10057.2147 ANGLE = 26376.2284 DIHED = 38110.4313 1-4 NB = 12565.6118 1-4 EEL = 162985.1704 VDWAALS = 88029.0967 EELEC = -1234566.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 55123.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702940.7901 EKtot = 193834.0362 EPtot = -896774.8263 BOND = 9874.9599 ANGLE = 26328.3405 DIHED = 38064.8656 1-4 NB = 12655.1078 1-4 EEL = 162962.4775 VDWAALS = 88478.3302 EELEC = -1235138.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 55124.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702935.7992 EKtot = 193958.2636 EPtot = -896894.0628 BOND = 10059.4949 ANGLE = 26473.5031 DIHED = 37863.9838 1-4 NB = 12616.4147 1-4 EEL = 162984.1253 VDWAALS = 87843.5017 EELEC = -1234735.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 55125.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702937.8240 EKtot = 193749.1511 EPtot = -896686.9751 BOND = 9836.1344 ANGLE = 26315.8990 DIHED = 38003.6279 1-4 NB = 12652.8597 1-4 EEL = 163243.1714 VDWAALS = 88132.8565 EELEC = -1234871.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 55126.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702936.4761 EKtot = 194037.6928 EPtot = -896974.1689 BOND = 9911.7718 ANGLE = 26243.7575 DIHED = 37869.0095 1-4 NB = 12688.8944 1-4 EEL = 162903.9675 VDWAALS = 87924.3039 EELEC = -1234515.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 55127.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702939.9558 EKtot = 193630.8887 EPtot = -896570.8446 BOND = 10038.8311 ANGLE = 25998.3711 DIHED = 37981.9894 1-4 NB = 12547.2417 1-4 EEL = 163045.7999 VDWAALS = 87886.6710 EELEC = -1234069.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 55128.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702934.6684 EKtot = 193293.8828 EPtot = -896228.5511 BOND = 10032.6110 ANGLE = 26299.7486 DIHED = 37999.2293 1-4 NB = 12583.5206 1-4 EEL = 162875.0228 VDWAALS = 88010.8610 EELEC = -1234029.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 55129.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702942.2768 EKtot = 194024.0363 EPtot = -896966.3130 BOND = 9893.5853 ANGLE = 26015.6126 DIHED = 38001.6391 1-4 NB = 12724.3710 1-4 EEL = 163337.5068 VDWAALS = 87822.9761 EELEC = -1234762.0039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 55130.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702939.8116 EKtot = 193593.5238 EPtot = -896533.3355 BOND = 9862.2557 ANGLE = 26324.7902 DIHED = 37911.2389 1-4 NB = 12600.7641 1-4 EEL = 163044.5444 VDWAALS = 88057.1356 EELEC = -1234334.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 55131.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702938.4451 EKtot = 193891.3917 EPtot = -896829.8368 BOND = 9913.7736 ANGLE = 26184.7839 DIHED = 37901.0903 1-4 NB = 12615.6468 1-4 EEL = 163006.3418 VDWAALS = 88044.1434 EELEC = -1234495.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 55132.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702941.8294 EKtot = 193651.4323 EPtot = -896593.2617 BOND = 9965.3006 ANGLE = 26246.4423 DIHED = 38022.8471 1-4 NB = 12575.6277 1-4 EEL = 162937.5244 VDWAALS = 88418.8325 EELEC = -1234759.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 55133.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -702940.5638 EKtot = 194322.6531 EPtot = -897263.2169 BOND = 9883.9580 ANGLE = 26091.5323 DIHED = 37875.6919 1-4 NB = 12533.6287 1-4 EEL = 162916.1909 VDWAALS = 88444.0693 EELEC = -1235008.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 55134.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702938.5747 EKtot = 193791.8950 EPtot = -896730.4697 BOND = 9852.2244 ANGLE = 26171.6367 DIHED = 37774.2563 1-4 NB = 12639.8092 1-4 EEL = 163163.4037 VDWAALS = 87684.5170 EELEC = -1234016.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 55135.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702932.6581 EKtot = 193437.6683 EPtot = -896370.3265 BOND = 9933.1050 ANGLE = 26053.7522 DIHED = 38006.2740 1-4 NB = 12612.0763 1-4 EEL = 163058.5739 VDWAALS = 87418.1987 EELEC = -1233452.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 55136.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702935.7003 EKtot = 193440.6753 EPtot = -896376.3757 BOND = 9849.4887 ANGLE = 26433.6369 DIHED = 37989.2382 1-4 NB = 12685.4480 1-4 EEL = 163107.7064 VDWAALS = 87860.7945 EELEC = -1234302.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 55137.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702936.0569 EKtot = 193701.9126 EPtot = -896637.9695 BOND = 9774.1365 ANGLE = 26197.7588 DIHED = 37974.8623 1-4 NB = 12633.0973 1-4 EEL = 163174.6087 VDWAALS = 88124.4756 EELEC = -1234516.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 55138.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702937.0570 EKtot = 193461.7097 EPtot = -896398.7667 BOND = 9939.3896 ANGLE = 26129.7486 DIHED = 37962.3292 1-4 NB = 12601.7992 1-4 EEL = 162994.3699 VDWAALS = 87029.8439 EELEC = -1233056.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 55139.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702935.8628 EKtot = 193416.0473 EPtot = -896351.9101 BOND = 9957.2109 ANGLE = 26308.7155 DIHED = 37805.2843 1-4 NB = 12660.7956 1-4 EEL = 163070.3373 VDWAALS = 88039.8051 EELEC = -1234194.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 55140.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702941.7889 EKtot = 193667.0947 EPtot = -896608.8836 BOND = 9827.4855 ANGLE = 26119.8594 DIHED = 37961.6064 1-4 NB = 12619.0030 1-4 EEL = 163101.5879 VDWAALS = 87813.5155 EELEC = -1234051.9413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 55141.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702939.2562 EKtot = 193782.6362 EPtot = -896721.8924 BOND = 9893.4091 ANGLE = 26101.3866 DIHED = 37913.9351 1-4 NB = 12704.2997 1-4 EEL = 163202.6907 VDWAALS = 87868.1328 EELEC = -1234405.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 55142.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702936.2048 EKtot = 193955.6353 EPtot = -896891.8401 BOND = 9966.9782 ANGLE = 26197.0350 DIHED = 38001.0715 1-4 NB = 12621.1759 1-4 EEL = 162881.5905 VDWAALS = 88540.8534 EELEC = -1235100.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 55143.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702939.0191 EKtot = 193500.3567 EPtot = -896439.3758 BOND = 10021.5488 ANGLE = 26037.8953 DIHED = 37992.9716 1-4 NB = 12655.7260 1-4 EEL = 163174.3010 VDWAALS = 88254.9240 EELEC = -1234576.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 55144.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702934.8584 EKtot = 193989.8728 EPtot = -896924.7313 BOND = 9990.4858 ANGLE = 26368.3835 DIHED = 37935.3133 1-4 NB = 12575.0360 1-4 EEL = 163177.3694 VDWAALS = 87785.5915 EELEC = -1234756.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 55145.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702937.2458 EKtot = 193430.9386 EPtot = -896368.1844 BOND = 9978.8207 ANGLE = 26086.8344 DIHED = 38069.7434 1-4 NB = 12649.0412 1-4 EEL = 163155.2193 VDWAALS = 87634.6990 EELEC = -1233942.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 55146.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702935.9922 EKtot = 193302.8270 EPtot = -896238.8192 BOND = 9994.2648 ANGLE = 26497.3208 DIHED = 38010.0844 1-4 NB = 12610.0204 1-4 EEL = 163209.3392 VDWAALS = 87136.6816 EELEC = -1233696.5304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 55147.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702939.1254 EKtot = 193944.9266 EPtot = -896884.0520 BOND = 9739.0277 ANGLE = 26349.5400 DIHED = 38041.6286 1-4 NB = 12691.4396 1-4 EEL = 163185.8715 VDWAALS = 88466.2689 EELEC = -1235357.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 55148.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702935.2126 EKtot = 193771.4162 EPtot = -896706.6289 BOND = 9956.0675 ANGLE = 26347.6459 DIHED = 37974.6189 1-4 NB = 12585.0821 1-4 EEL = 163011.9467 VDWAALS = 87693.3429 EELEC = -1234275.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 55149.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -702936.8259 EKtot = 194449.1272 EPtot = -897385.9531 BOND = 9923.0557 ANGLE = 26446.1802 DIHED = 37813.8821 1-4 NB = 12557.4371 1-4 EEL = 163042.4223 VDWAALS = 88846.3022 EELEC = -1236015.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 55150.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702935.4819 EKtot = 193466.8837 EPtot = -896402.3655 BOND = 9847.7779 ANGLE = 26443.7116 DIHED = 38021.0228 1-4 NB = 12667.4512 1-4 EEL = 163042.9004 VDWAALS = 87647.3857 EELEC = -1234072.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 55151.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702938.8758 EKtot = 193770.7172 EPtot = -896709.5930 BOND = 9972.3278 ANGLE = 26216.4832 DIHED = 38055.1449 1-4 NB = 12624.0935 1-4 EEL = 163203.5743 VDWAALS = 87749.5850 EELEC = -1234530.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 55152.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702938.1459 EKtot = 193914.6986 EPtot = -896852.8445 BOND = 9860.0114 ANGLE = 26216.5211 DIHED = 37986.0379 1-4 NB = 12679.8505 1-4 EEL = 162987.7747 VDWAALS = 88263.5790 EELEC = -1234846.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 55153.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702937.9584 EKtot = 193933.7136 EPtot = -896871.6719 BOND = 9900.1911 ANGLE = 26467.1107 DIHED = 38016.9652 1-4 NB = 12705.6014 1-4 EEL = 163032.9312 VDWAALS = 88309.0535 EELEC = -1235303.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 55154.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702937.8039 EKtot = 193981.3641 EPtot = -896919.1680 BOND = 9910.3678 ANGLE = 26530.8479 DIHED = 37982.2045 1-4 NB = 12624.2261 1-4 EEL = 162998.3955 VDWAALS = 88660.7115 EELEC = -1235625.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 55155.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702939.3888 EKtot = 193853.2017 EPtot = -896792.5904 BOND = 9964.0143 ANGLE = 26321.4621 DIHED = 38167.7465 1-4 NB = 12674.7970 1-4 EEL = 163029.3698 VDWAALS = 88657.7394 EELEC = -1235607.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 55156.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702938.3715 EKtot = 193952.6821 EPtot = -896891.0536 BOND = 10053.4163 ANGLE = 26369.6138 DIHED = 37907.3740 1-4 NB = 12671.0615 1-4 EEL = 163062.0713 VDWAALS = 88485.4624 EELEC = -1235440.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 55157.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702940.5858 EKtot = 193901.7220 EPtot = -896842.3078 BOND = 9984.6874 ANGLE = 26152.4620 DIHED = 37835.3210 1-4 NB = 12655.9327 1-4 EEL = 163126.7264 VDWAALS = 88347.7970 EELEC = -1234945.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 55158.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702939.0192 EKtot = 193930.3680 EPtot = -896869.3872 BOND = 9809.0009 ANGLE = 26344.6596 DIHED = 38041.9907 1-4 NB = 12691.9464 1-4 EEL = 163214.9408 VDWAALS = 88442.6227 EELEC = -1235414.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 55159.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702938.7268 EKtot = 193772.8442 EPtot = -896711.5710 BOND = 9904.8135 ANGLE = 26605.6341 DIHED = 37887.0788 1-4 NB = 12643.2532 1-4 EEL = 163082.7753 VDWAALS = 87567.2820 EELEC = -1234402.4077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 55160.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702940.2652 EKtot = 193212.3282 EPtot = -896152.5934 BOND = 9982.1775 ANGLE = 26460.5801 DIHED = 38052.4719 1-4 NB = 12641.7030 1-4 EEL = 163009.3367 VDWAALS = 87697.7605 EELEC = -1233996.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 55161.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702939.0582 EKtot = 194126.3642 EPtot = -897065.4225 BOND = 9865.5191 ANGLE = 26244.1551 DIHED = 37942.0065 1-4 NB = 12627.0957 1-4 EEL = 163235.4519 VDWAALS = 88738.8060 EELEC = -1235718.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 55162.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702936.8507 EKtot = 193372.4651 EPtot = -896309.3158 BOND = 9815.0985 ANGLE = 26508.7286 DIHED = 37984.8250 1-4 NB = 12683.6055 1-4 EEL = 163234.7360 VDWAALS = 88857.5969 EELEC = -1235393.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 55163.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702936.2569 EKtot = 193939.4968 EPtot = -896875.7537 BOND = 9958.5025 ANGLE = 26638.2141 DIHED = 37913.4211 1-4 NB = 12549.5747 1-4 EEL = 162945.6190 VDWAALS = 88264.4985 EELEC = -1235145.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 55164.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702937.7807 EKtot = 194131.0041 EPtot = -897068.7849 BOND = 9918.5320 ANGLE = 26361.2688 DIHED = 37994.5790 1-4 NB = 12697.5773 1-4 EEL = 163070.0739 VDWAALS = 87665.0686 EELEC = -1234775.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 55165.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702934.0352 EKtot = 193777.1398 EPtot = -896711.1750 BOND = 10105.2874 ANGLE = 26192.6599 DIHED = 38126.7911 1-4 NB = 12686.5711 1-4 EEL = 162932.4316 VDWAALS = 87741.4658 EELEC = -1234496.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 55166.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702938.7817 EKtot = 194039.5271 EPtot = -896978.3088 BOND = 10032.4906 ANGLE = 26384.1138 DIHED = 38037.5278 1-4 NB = 12584.9586 1-4 EEL = 163139.1345 VDWAALS = 88505.0855 EELEC = -1235661.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 55167.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702940.4608 EKtot = 193743.1495 EPtot = -896683.6103 BOND = 9957.5225 ANGLE = 26361.3390 DIHED = 38013.8381 1-4 NB = 12747.5823 1-4 EEL = 163312.1480 VDWAALS = 87868.4028 EELEC = -1234944.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 55168.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702940.1886 EKtot = 193644.1014 EPtot = -896584.2900 BOND = 9967.5437 ANGLE = 26305.9863 DIHED = 38054.8099 1-4 NB = 12663.8815 1-4 EEL = 163058.3493 VDWAALS = 88224.6713 EELEC = -1234859.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 55169.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702940.3796 EKtot = 193906.3044 EPtot = -896846.6840 BOND = 9984.1375 ANGLE = 26360.8585 DIHED = 38089.0358 1-4 NB = 12683.3035 1-4 EEL = 163095.8120 VDWAALS = 88381.1210 EELEC = -1235440.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 55170.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702940.5442 EKtot = 193628.0648 EPtot = -896568.6090 BOND = 9998.1650 ANGLE = 26486.8226 DIHED = 37977.4422 1-4 NB = 12654.7536 1-4 EEL = 163042.7030 VDWAALS = 87935.3215 EELEC = -1234663.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 55171.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702942.2446 EKtot = 194112.5494 EPtot = -897054.7940 BOND = 9952.1633 ANGLE = 26394.3350 DIHED = 38090.1173 1-4 NB = 12668.1350 1-4 EEL = 163243.2875 VDWAALS = 87756.6419 EELEC = -1235159.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 55172.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702942.1723 EKtot = 194072.6009 EPtot = -897014.7732 BOND = 10133.5082 ANGLE = 26357.7009 DIHED = 38014.9125 1-4 NB = 12607.8662 1-4 EEL = 162927.0996 VDWAALS = 88323.3027 EELEC = -1235379.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 55173.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702939.0980 EKtot = 193788.8658 EPtot = -896727.9638 BOND = 10073.9401 ANGLE = 26565.6277 DIHED = 38013.9665 1-4 NB = 12656.5021 1-4 EEL = 163065.5307 VDWAALS = 88983.0669 EELEC = -1236086.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 55174.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702939.9700 EKtot = 193820.8830 EPtot = -896760.8530 BOND = 9898.6080 ANGLE = 26253.2184 DIHED = 38072.2733 1-4 NB = 12638.1611 1-4 EEL = 163279.1902 VDWAALS = 88465.0685 EELEC = -1235367.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 55175.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702939.4156 EKtot = 194054.4880 EPtot = -896993.9036 BOND = 10135.4502 ANGLE = 26370.5196 DIHED = 37925.1857 1-4 NB = 12637.3944 1-4 EEL = 162946.2081 VDWAALS = 88448.6309 EELEC = -1235457.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 55176.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702937.5988 EKtot = 194125.4139 EPtot = -897063.0127 BOND = 10061.3252 ANGLE = 26526.7487 DIHED = 38010.1588 1-4 NB = 12617.9601 1-4 EEL = 163181.0960 VDWAALS = 88821.3339 EELEC = -1236281.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 55177.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702933.9706 EKtot = 193548.7653 EPtot = -896482.7359 BOND = 10059.3271 ANGLE = 26422.4558 DIHED = 37925.8881 1-4 NB = 12701.8778 1-4 EEL = 163097.8319 VDWAALS = 88517.9890 EELEC = -1235208.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 55178.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702939.8397 EKtot = 193849.8085 EPtot = -896789.6482 BOND = 10024.9521 ANGLE = 26240.0429 DIHED = 37902.5287 1-4 NB = 12659.8371 1-4 EEL = 163305.5952 VDWAALS = 87937.3394 EELEC = -1234859.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 55179.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702938.5562 EKtot = 194006.5532 EPtot = -896945.1094 BOND = 10066.7428 ANGLE = 26357.5095 DIHED = 38061.1850 1-4 NB = 12633.8071 1-4 EEL = 163220.0613 VDWAALS = 87869.8617 EELEC = -1235154.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 55180.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702939.4982 EKtot = 194184.7194 EPtot = -897124.2176 BOND = 9994.9460 ANGLE = 26372.3667 DIHED = 37937.7375 1-4 NB = 12664.7343 1-4 EEL = 163182.4569 VDWAALS = 88453.9632 EELEC = -1235730.4222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 55181.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -702938.6304 EKtot = 194393.6009 EPtot = -897332.2313 BOND = 9855.0140 ANGLE = 26439.1384 DIHED = 37889.7768 1-4 NB = 12649.4803 1-4 EEL = 163081.1679 VDWAALS = 87955.2819 EELEC = -1235202.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 55182.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702939.9230 EKtot = 193744.3352 EPtot = -896684.2582 BOND = 10069.0977 ANGLE = 26414.3678 DIHED = 37993.7575 1-4 NB = 12596.8880 1-4 EEL = 162866.2952 VDWAALS = 88634.3467 EELEC = -1235259.0111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 55183.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702937.0632 EKtot = 193943.2628 EPtot = -896880.3260 BOND = 9948.2038 ANGLE = 26255.5791 DIHED = 37943.5189 1-4 NB = 12687.8947 1-4 EEL = 163186.9280 VDWAALS = 87735.9697 EELEC = -1234638.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 55184.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702938.1136 EKtot = 193772.1162 EPtot = -896710.2298 BOND = 9913.3947 ANGLE = 26169.3462 DIHED = 38024.7976 1-4 NB = 12616.7886 1-4 EEL = 163335.8351 VDWAALS = 87597.1626 EELEC = -1234367.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 55185.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702939.0610 EKtot = 193970.6947 EPtot = -896909.7557 BOND = 9900.8010 ANGLE = 26375.0080 DIHED = 37873.6928 1-4 NB = 12672.5438 1-4 EEL = 163034.1002 VDWAALS = 88245.7376 EELEC = -1235011.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 55186.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702939.4095 EKtot = 193882.1493 EPtot = -896821.5588 BOND = 9944.7087 ANGLE = 26348.4195 DIHED = 37867.1736 1-4 NB = 12713.9072 1-4 EEL = 163229.0519 VDWAALS = 88230.1086 EELEC = -1235154.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 55187.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702938.6492 EKtot = 193981.8946 EPtot = -896920.5439 BOND = 9932.2826 ANGLE = 26316.4495 DIHED = 37924.7356 1-4 NB = 12609.4911 1-4 EEL = 163044.4615 VDWAALS = 87839.3754 EELEC = -1234587.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 55188.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702935.8304 EKtot = 193648.1760 EPtot = -896584.0064 BOND = 9999.6894 ANGLE = 26315.9809 DIHED = 37966.8850 1-4 NB = 12710.6730 1-4 EEL = 163190.1798 VDWAALS = 88844.6776 EELEC = -1235612.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 55189.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702941.4448 EKtot = 193385.2868 EPtot = -896326.7316 BOND = 9843.1376 ANGLE = 26354.6122 DIHED = 38020.4220 1-4 NB = 12660.8771 1-4 EEL = 163216.1711 VDWAALS = 88392.5124 EELEC = -1234814.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 55190.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702940.9968 EKtot = 193949.6160 EPtot = -896890.6128 BOND = 9796.2229 ANGLE = 26278.8474 DIHED = 38005.9134 1-4 NB = 12592.4453 1-4 EEL = 163293.9678 VDWAALS = 88489.6518 EELEC = -1235347.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 55191.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702938.8419 EKtot = 193791.5762 EPtot = -896730.4181 BOND = 9841.2498 ANGLE = 26288.6888 DIHED = 37958.6077 1-4 NB = 12579.4190 1-4 EEL = 163085.9683 VDWAALS = 87887.1838 EELEC = -1234371.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 55192.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702939.8709 EKtot = 193635.6793 EPtot = -896575.5502 BOND = 9894.3494 ANGLE = 26261.3990 DIHED = 37870.1636 1-4 NB = 12633.0191 1-4 EEL = 163177.5823 VDWAALS = 87555.7693 EELEC = -1233967.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 55193.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702940.3974 EKtot = 193635.2113 EPtot = -896575.6087 BOND = 10013.8733 ANGLE = 26496.1961 DIHED = 37921.6207 1-4 NB = 12594.5145 1-4 EEL = 162980.7713 VDWAALS = 88439.3848 EELEC = -1235021.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 55194.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702937.5470 EKtot = 193773.0875 EPtot = -896710.6345 BOND = 9921.0571 ANGLE = 26306.2569 DIHED = 37992.1508 1-4 NB = 12641.3212 1-4 EEL = 163216.6704 VDWAALS = 87858.8984 EELEC = -1234646.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 55195.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702937.6404 EKtot = 193743.9603 EPtot = -896681.6007 BOND = 9836.0904 ANGLE = 26441.2734 DIHED = 37950.2521 1-4 NB = 12600.9097 1-4 EEL = 162959.3624 VDWAALS = 88770.3003 EELEC = -1235239.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 55196.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702933.1170 EKtot = 193840.5245 EPtot = -896773.6415 BOND = 9855.5230 ANGLE = 26626.5239 DIHED = 37936.2509 1-4 NB = 12528.1926 1-4 EEL = 163010.2038 VDWAALS = 87864.2898 EELEC = -1234594.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 55197.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702933.5578 EKtot = 193825.2137 EPtot = -896758.7715 BOND = 10014.5233 ANGLE = 26472.6487 DIHED = 37995.4789 1-4 NB = 12613.9619 1-4 EEL = 163101.9620 VDWAALS = 88807.6246 EELEC = -1235764.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 55198.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702936.0900 EKtot = 193975.8789 EPtot = -896911.9689 BOND = 9930.4408 ANGLE = 26335.5338 DIHED = 37946.3340 1-4 NB = 12635.3741 1-4 EEL = 163100.7237 VDWAALS = 88075.9121 EELEC = -1234936.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 55199.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702933.7563 EKtot = 193533.0248 EPtot = -896466.7811 BOND = 9986.1459 ANGLE = 26223.7610 DIHED = 38031.7253 1-4 NB = 12665.5403 1-4 EEL = 163144.4103 VDWAALS = 87368.3792 EELEC = -1233886.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 55200.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702937.4253 EKtot = 193932.3197 EPtot = -896869.7450 BOND = 10026.2052 ANGLE = 26204.6847 DIHED = 38170.0415 1-4 NB = 12573.2838 1-4 EEL = 163187.2920 VDWAALS = 87593.1148 EELEC = -1234624.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 55201.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702941.5803 EKtot = 193713.3904 EPtot = -896654.9707 BOND = 9889.7980 ANGLE = 26321.6764 DIHED = 38021.0825 1-4 NB = 12667.7686 1-4 EEL = 163012.4220 VDWAALS = 88387.4322 EELEC = -1234955.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 55202.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -702935.7379 EKtot = 193217.8566 EPtot = -896153.5944 BOND = 10021.6398 ANGLE = 26498.3491 DIHED = 38122.2001 1-4 NB = 12641.3729 1-4 EEL = 163020.7032 VDWAALS = 88145.7813 EELEC = -1234603.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 55203.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702940.8811 EKtot = 193866.6225 EPtot = -896807.5036 BOND = 9967.9093 ANGLE = 26176.1677 DIHED = 37921.5292 1-4 NB = 12530.7294 1-4 EEL = 163094.4631 VDWAALS = 88154.2589 EELEC = -1234652.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 55204.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702934.4917 EKtot = 193563.9431 EPtot = -896498.4348 BOND = 10140.0510 ANGLE = 26123.5120 DIHED = 38001.0412 1-4 NB = 12612.6350 1-4 EEL = 163242.1185 VDWAALS = 87603.7178 EELEC = -1234221.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 55205.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702938.2703 EKtot = 193942.4551 EPtot = -896880.7254 BOND = 9993.4238 ANGLE = 26069.5831 DIHED = 38008.1694 1-4 NB = 12715.2239 1-4 EEL = 163279.5319 VDWAALS = 87677.1572 EELEC = -1234623.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 55206.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702936.6024 EKtot = 193719.7557 EPtot = -896656.3580 BOND = 9928.0657 ANGLE = 26307.3677 DIHED = 38006.2911 1-4 NB = 12612.7135 1-4 EEL = 163042.1782 VDWAALS = 87733.6012 EELEC = -1234286.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 55207.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702935.9586 EKtot = 193972.8588 EPtot = -896908.8174 BOND = 9905.3495 ANGLE = 26326.0496 DIHED = 38042.0443 1-4 NB = 12588.3374 1-4 EEL = 163149.1104 VDWAALS = 87494.4501 EELEC = -1234414.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 55208.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702936.1986 EKtot = 193899.2955 EPtot = -896835.4940 BOND = 10113.5126 ANGLE = 26239.3037 DIHED = 37906.0345 1-4 NB = 12583.0890 1-4 EEL = 163003.4325 VDWAALS = 87929.0423 EELEC = -1234609.9087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 55209.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702939.4487 EKtot = 193649.1977 EPtot = -896588.6463 BOND = 9949.4052 ANGLE = 26237.7867 DIHED = 38152.0817 1-4 NB = 12655.5661 1-4 EEL = 163277.1328 VDWAALS = 87984.4855 EELEC = -1234845.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 55210.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702939.1061 EKtot = 193625.8757 EPtot = -896564.9818 BOND = 10042.8791 ANGLE = 26215.2407 DIHED = 37957.5305 1-4 NB = 12738.6299 1-4 EEL = 163216.9325 VDWAALS = 88048.5194 EELEC = -1234784.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 55211.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702935.7893 EKtot = 193872.2177 EPtot = -896808.0070 BOND = 9922.3896 ANGLE = 26312.1805 DIHED = 37963.9479 1-4 NB = 12689.6900 1-4 EEL = 163291.3962 VDWAALS = 88992.8447 EELEC = -1235980.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 55212.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702939.3178 EKtot = 193729.8187 EPtot = -896669.1365 BOND = 9943.7018 ANGLE = 26311.2931 DIHED = 38060.8011 1-4 NB = 12611.3689 1-4 EEL = 163136.2499 VDWAALS = 89084.4180 EELEC = -1235816.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 55213.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702939.5257 EKtot = 193744.4302 EPtot = -896683.9559 BOND = 9904.5292 ANGLE = 26079.4491 DIHED = 37984.8759 1-4 NB = 12611.5207 1-4 EEL = 163123.5242 VDWAALS = 87652.6523 EELEC = -1234040.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 55214.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702938.4714 EKtot = 193729.6751 EPtot = -896668.1465 BOND = 10057.1943 ANGLE = 26425.6882 DIHED = 38125.2440 1-4 NB = 12578.0671 1-4 EEL = 162934.9695 VDWAALS = 88292.1596 EELEC = -1235081.4692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 55215.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702936.8319 EKtot = 193607.9984 EPtot = -896544.8303 BOND = 9937.9785 ANGLE = 26176.2568 DIHED = 37870.4513 1-4 NB = 12565.5842 1-4 EEL = 163072.8693 VDWAALS = 87833.1591 EELEC = -1234001.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 55216.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702939.6294 EKtot = 193997.3177 EPtot = -896936.9471 BOND = 9942.2698 ANGLE = 26037.9026 DIHED = 38020.3536 1-4 NB = 12630.7584 1-4 EEL = 163144.5974 VDWAALS = 87858.7056 EELEC = -1234571.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 55217.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702936.9677 EKtot = 193985.1164 EPtot = -896922.0842 BOND = 10038.5319 ANGLE = 26309.7434 DIHED = 37938.5864 1-4 NB = 12508.0899 1-4 EEL = 162966.2491 VDWAALS = 88178.9057 EELEC = -1234862.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 55218.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702935.1714 EKtot = 194042.4776 EPtot = -896977.6489 BOND = 9957.8897 ANGLE = 26058.0402 DIHED = 37971.4159 1-4 NB = 12613.8548 1-4 EEL = 163216.0785 VDWAALS = 88222.7395 EELEC = -1235017.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 55219.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -702933.8611 EKtot = 193166.5180 EPtot = -896100.3791 BOND = 10137.1888 ANGLE = 26236.9706 DIHED = 37876.1688 1-4 NB = 12633.4578 1-4 EEL = 163111.6623 VDWAALS = 87393.6195 EELEC = -1233489.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 55220.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702936.7129 EKtot = 194070.4678 EPtot = -897007.1807 BOND = 9997.5453 ANGLE = 26229.9395 DIHED = 37961.4938 1-4 NB = 12624.8379 1-4 EEL = 163038.3281 VDWAALS = 88968.2215 EELEC = -1235827.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 55221.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702936.5370 EKtot = 193638.4231 EPtot = -896574.9601 BOND = 9855.7755 ANGLE = 26402.9683 DIHED = 37922.2336 1-4 NB = 12591.0736 1-4 EEL = 163047.3706 VDWAALS = 87808.8702 EELEC = -1234203.2520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 55222.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702941.6332 EKtot = 194076.1054 EPtot = -897017.7386 BOND = 9996.3496 ANGLE = 26268.1503 DIHED = 37929.4500 1-4 NB = 12633.0340 1-4 EEL = 163008.3143 VDWAALS = 88330.0498 EELEC = -1235183.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 55223.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702939.3805 EKtot = 194049.7565 EPtot = -896989.1370 BOND = 9946.5753 ANGLE = 26349.6995 DIHED = 37977.7405 1-4 NB = 12557.8189 1-4 EEL = 163094.2948 VDWAALS = 87713.5324 EELEC = -1234628.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 55224.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702938.8511 EKtot = 193714.5701 EPtot = -896653.4212 BOND = 9944.3601 ANGLE = 26205.8555 DIHED = 37905.8892 1-4 NB = 12596.5136 1-4 EEL = 163017.1268 VDWAALS = 88413.3693 EELEC = -1234736.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 55225.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702944.3514 EKtot = 193662.1101 EPtot = -896606.4615 BOND = 9908.6052 ANGLE = 26174.6913 DIHED = 38016.4451 1-4 NB = 12607.5595 1-4 EEL = 163148.5778 VDWAALS = 88680.5090 EELEC = -1235142.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 55226.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702938.6581 EKtot = 193436.2733 EPtot = -896374.9314 BOND = 9979.7217 ANGLE = 26336.7991 DIHED = 38073.0111 1-4 NB = 12534.3830 1-4 EEL = 162983.0637 VDWAALS = 87947.0343 EELEC = -1234228.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 55227.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702938.2922 EKtot = 194023.0933 EPtot = -896961.3855 BOND = 9945.1916 ANGLE = 26429.6643 DIHED = 37918.0602 1-4 NB = 12569.9340 1-4 EEL = 163141.8468 VDWAALS = 88090.9806 EELEC = -1235057.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 55228.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702936.3547 EKtot = 193789.9123 EPtot = -896726.2670 BOND = 10155.6136 ANGLE = 26251.8717 DIHED = 37888.5918 1-4 NB = 12624.7051 1-4 EEL = 162956.8319 VDWAALS = 88108.1624 EELEC = -1234712.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 55229.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702938.9685 EKtot = 194157.8833 EPtot = -897096.8518 BOND = 9996.0073 ANGLE = 26145.3683 DIHED = 37908.2109 1-4 NB = 12591.8710 1-4 EEL = 162917.9290 VDWAALS = 88269.2188 EELEC = -1234925.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 55230.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702937.3201 EKtot = 193909.3237 EPtot = -896846.6438 BOND = 9978.4682 ANGLE = 26477.5346 DIHED = 37850.8825 1-4 NB = 12561.9395 1-4 EEL = 162909.6830 VDWAALS = 87887.3551 EELEC = -1234512.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 55231.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702942.0570 EKtot = 194141.5661 EPtot = -897083.6231 BOND = 9822.3441 ANGLE = 26193.5135 DIHED = 37996.6551 1-4 NB = 12669.8215 1-4 EEL = 163145.0710 VDWAALS = 88269.7438 EELEC = -1235180.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 55232.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702939.7485 EKtot = 193906.6464 EPtot = -896846.3949 BOND = 9920.1409 ANGLE = 26380.1756 DIHED = 37932.3832 1-4 NB = 12592.7288 1-4 EEL = 163126.3413 VDWAALS = 88832.2949 EELEC = -1235630.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 55233.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702940.7734 EKtot = 193775.9347 EPtot = -896716.7081 BOND = 9924.3839 ANGLE = 26280.0676 DIHED = 37930.0506 1-4 NB = 12726.9504 1-4 EEL = 163158.0917 VDWAALS = 88840.3428 EELEC = -1235576.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 55234.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702939.9457 EKtot = 193696.3268 EPtot = -896636.2725 BOND = 10045.5152 ANGLE = 26405.1902 DIHED = 38014.9655 1-4 NB = 12600.2978 1-4 EEL = 163135.3936 VDWAALS = 88275.5234 EELEC = -1235113.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 55235.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702941.1536 EKtot = 194110.5520 EPtot = -897051.7056 BOND = 10048.9549 ANGLE = 26050.0523 DIHED = 37980.4016 1-4 NB = 12648.0268 1-4 EEL = 163291.0976 VDWAALS = 87799.8469 EELEC = -1234870.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 55236.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702939.1970 EKtot = 193965.2827 EPtot = -896904.4797 BOND = 9937.4401 ANGLE = 26383.5051 DIHED = 37996.7195 1-4 NB = 12703.5764 1-4 EEL = 163246.0332 VDWAALS = 88367.1008 EELEC = -1235538.8548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 55237.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702937.5548 EKtot = 193864.1188 EPtot = -896801.6736 BOND = 10037.0661 ANGLE = 26333.8872 DIHED = 38001.2455 1-4 NB = 12634.3562 1-4 EEL = 163158.4295 VDWAALS = 87778.4510 EELEC = -1234745.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 55238.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702942.2169 EKtot = 193902.5641 EPtot = -896844.7810 BOND = 9838.2200 ANGLE = 26279.0961 DIHED = 37972.4481 1-4 NB = 12624.1822 1-4 EEL = 163138.8143 VDWAALS = 87821.3528 EELEC = -1234518.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 55239.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702937.4692 EKtot = 193419.2992 EPtot = -896356.7685 BOND = 10021.8741 ANGLE = 26254.6359 DIHED = 37950.4285 1-4 NB = 12644.5735 1-4 EEL = 163202.1300 VDWAALS = 87722.5158 EELEC = -1234152.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 55240.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -702941.6351 EKtot = 194207.5223 EPtot = -897149.1574 BOND = 9975.0070 ANGLE = 26283.2130 DIHED = 37938.9973 1-4 NB = 12670.4295 1-4 EEL = 163045.5296 VDWAALS = 87782.8258 EELEC = -1234845.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 55241.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702937.7458 EKtot = 193768.9409 EPtot = -896706.6866 BOND = 9910.8641 ANGLE = 26212.7723 DIHED = 37878.6146 1-4 NB = 12697.4973 1-4 EEL = 163248.7518 VDWAALS = 88248.9931 EELEC = -1234904.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 55242.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702935.8709 EKtot = 193552.1379 EPtot = -896488.0088 BOND = 10027.0246 ANGLE = 26372.0555 DIHED = 37978.8445 1-4 NB = 12644.9606 1-4 EEL = 163112.2016 VDWAALS = 88313.7962 EELEC = -1234936.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 55243.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -702937.6824 EKtot = 194258.3807 EPtot = -897196.0631 BOND = 9869.4484 ANGLE = 26260.8399 DIHED = 37936.7574 1-4 NB = 12584.6045 1-4 EEL = 163118.8399 VDWAALS = 88237.4699 EELEC = -1235204.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 55244.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702939.1927 EKtot = 193451.2523 EPtot = -896390.4450 BOND = 9998.0084 ANGLE = 26197.2223 DIHED = 37929.3098 1-4 NB = 12717.3305 1-4 EEL = 163139.6310 VDWAALS = 87687.2368 EELEC = -1234059.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 55245.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702936.6151 EKtot = 193621.8899 EPtot = -896558.5050 BOND = 9942.6901 ANGLE = 26323.1934 DIHED = 37983.5581 1-4 NB = 12656.7964 1-4 EEL = 163260.1552 VDWAALS = 87622.7670 EELEC = -1234347.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 55246.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702940.6540 EKtot = 193736.0455 EPtot = -896676.6995 BOND = 9930.6732 ANGLE = 26233.6889 DIHED = 38050.4554 1-4 NB = 12697.3459 1-4 EEL = 163128.4362 VDWAALS = 88017.6762 EELEC = -1234734.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 55247.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702940.5766 EKtot = 193876.6728 EPtot = -896817.2494 BOND = 9988.4287 ANGLE = 26217.1052 DIHED = 37940.6026 1-4 NB = 12578.7411 1-4 EEL = 163052.6295 VDWAALS = 88112.5699 EELEC = -1234707.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 55248.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702936.3519 EKtot = 193518.8541 EPtot = -896455.2059 BOND = 10014.6294 ANGLE = 26365.3619 DIHED = 37962.8365 1-4 NB = 12557.5875 1-4 EEL = 163114.8712 VDWAALS = 88343.0257 EELEC = -1234813.5183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 55249.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702941.3380 EKtot = 193597.9096 EPtot = -896539.2476 BOND = 9891.4474 ANGLE = 26299.4888 DIHED = 37985.2258 1-4 NB = 12631.3925 1-4 EEL = 163051.5067 VDWAALS = 88568.1579 EELEC = -1234966.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 55250.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702936.9807 EKtot = 193716.6416 EPtot = -896653.6223 BOND = 10026.4969 ANGLE = 26281.2909 DIHED = 38065.3951 1-4 NB = 12585.2713 1-4 EEL = 162960.3950 VDWAALS = 87761.8255 EELEC = -1234334.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 55251.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702936.0821 EKtot = 194080.8137 EPtot = -897016.8958 BOND = 10001.8591 ANGLE = 26173.9139 DIHED = 37987.2281 1-4 NB = 12668.2679 1-4 EEL = 163176.5845 VDWAALS = 88188.4335 EELEC = -1235213.1828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 55252.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702935.8686 EKtot = 193199.5444 EPtot = -896135.4130 BOND = 9985.2703 ANGLE = 26411.6675 DIHED = 38047.1643 1-4 NB = 12561.3949 1-4 EEL = 162954.6089 VDWAALS = 87922.9944 EELEC = -1234018.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 55253.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702936.2128 EKtot = 193706.4080 EPtot = -896642.6209 BOND = 9935.0094 ANGLE = 26438.4005 DIHED = 38015.0764 1-4 NB = 12609.0369 1-4 EEL = 162792.1424 VDWAALS = 87149.7935 EELEC = -1233582.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 55254.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702937.0975 EKtot = 193625.2389 EPtot = -896562.3364 BOND = 9974.2617 ANGLE = 26249.8286 DIHED = 38014.2519 1-4 NB = 12616.2834 1-4 EEL = 162926.2587 VDWAALS = 88283.2635 EELEC = -1234626.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 55255.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702940.2128 EKtot = 194158.4049 EPtot = -897098.6177 BOND = 9955.1740 ANGLE = 26301.7999 DIHED = 37968.6286 1-4 NB = 12633.4331 1-4 EEL = 163127.5691 VDWAALS = 88224.1603 EELEC = -1235309.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 55256.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702938.0412 EKtot = 193826.4750 EPtot = -896764.5163 BOND = 9904.0092 ANGLE = 26354.2879 DIHED = 37896.8776 1-4 NB = 12564.9198 1-4 EEL = 162954.7866 VDWAALS = 87941.3828 EELEC = -1234380.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 55257.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -702940.8248 EKtot = 194271.7731 EPtot = -897212.5979 BOND = 10007.8372 ANGLE = 26279.9999 DIHED = 37941.1774 1-4 NB = 12623.6263 1-4 EEL = 163182.6064 VDWAALS = 87990.2609 EELEC = -1235238.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 55258.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702941.5479 EKtot = 194103.9315 EPtot = -897045.4794 BOND = 9948.9413 ANGLE = 26141.4139 DIHED = 37874.6412 1-4 NB = 12605.2556 1-4 EEL = 162969.0074 VDWAALS = 88105.4243 EELEC = -1234690.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 55259.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702941.5674 EKtot = 194072.7743 EPtot = -897014.3418 BOND = 10037.0551 ANGLE = 25988.0552 DIHED = 38089.9420 1-4 NB = 12630.0187 1-4 EEL = 163203.5249 VDWAALS = 87600.3105 EELEC = -1234563.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 55260.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702935.0916 EKtot = 193785.1365 EPtot = -896720.2281 BOND = 9877.9524 ANGLE = 26485.8184 DIHED = 37903.3999 1-4 NB = 12597.2793 1-4 EEL = 163000.3231 VDWAALS = 88207.7328 EELEC = -1234792.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 55261.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702939.9026 EKtot = 193992.6897 EPtot = -896932.5923 BOND = 9932.0584 ANGLE = 26295.3996 DIHED = 38025.4998 1-4 NB = 12562.2663 1-4 EEL = 163262.3024 VDWAALS = 88301.9904 EELEC = -1235312.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 55262.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702939.5294 EKtot = 193730.2200 EPtot = -896669.7494 BOND = 9897.6410 ANGLE = 26301.4845 DIHED = 38090.0474 1-4 NB = 12576.6422 1-4 EEL = 163138.8194 VDWAALS = 87900.0011 EELEC = -1234574.3851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 55263.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702937.8790 EKtot = 194052.2654 EPtot = -896990.1444 BOND = 9868.1932 ANGLE = 26128.1538 DIHED = 37979.8359 1-4 NB = 12608.2926 1-4 EEL = 163231.8134 VDWAALS = 87519.9780 EELEC = -1234326.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 55264.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702941.5544 EKtot = 193784.5114 EPtot = -896726.0658 BOND = 10016.3049 ANGLE = 26261.9840 DIHED = 38027.6676 1-4 NB = 12673.1685 1-4 EEL = 163102.7357 VDWAALS = 88353.4842 EELEC = -1235161.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 55265.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702940.8635 EKtot = 193853.6268 EPtot = -896794.4903 BOND = 9970.6165 ANGLE = 26235.7140 DIHED = 37906.8749 1-4 NB = 12688.1135 1-4 EEL = 163137.3227 VDWAALS = 87758.4698 EELEC = -1234491.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 55266.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -702942.5219 EKtot = 194430.8207 EPtot = -897373.3427 BOND = 9952.4175 ANGLE = 26341.1998 DIHED = 37961.1782 1-4 NB = 12562.1519 1-4 EEL = 162822.8512 VDWAALS = 87825.3402 EELEC = -1234838.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 55267.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702937.7239 EKtot = 194028.9136 EPtot = -896966.6374 BOND = 10101.4921 ANGLE = 26194.5972 DIHED = 37959.0001 1-4 NB = 12605.6953 1-4 EEL = 163082.5129 VDWAALS = 88033.0996 EELEC = -1234943.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 55268.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702940.4727 EKtot = 193798.9506 EPtot = -896739.4233 BOND = 9901.1652 ANGLE = 26145.8823 DIHED = 37926.7173 1-4 NB = 12636.5370 1-4 EEL = 162961.6973 VDWAALS = 87314.5766 EELEC = -1233625.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 55269.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702936.9382 EKtot = 194026.5709 EPtot = -896963.5091 BOND = 9945.2221 ANGLE = 26418.8167 DIHED = 37877.6993 1-4 NB = 12609.4758 1-4 EEL = 163180.5558 VDWAALS = 88459.8802 EELEC = -1235455.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 55270.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702944.6844 EKtot = 193669.5533 EPtot = -896614.2377 BOND = 9982.8628 ANGLE = 26327.7809 DIHED = 37905.4488 1-4 NB = 12607.1028 1-4 EEL = 163007.6484 VDWAALS = 87690.4637 EELEC = -1234135.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 55271.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702938.7680 EKtot = 193619.3914 EPtot = -896558.1593 BOND = 9819.9265 ANGLE = 26418.0161 DIHED = 38086.8535 1-4 NB = 12603.3109 1-4 EEL = 163005.6332 VDWAALS = 88397.9198 EELEC = -1234889.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 55272.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702936.9913 EKtot = 193900.3542 EPtot = -896837.3455 BOND = 9757.7434 ANGLE = 26342.2799 DIHED = 37895.8238 1-4 NB = 12632.5741 1-4 EEL = 162843.2236 VDWAALS = 87438.5091 EELEC = -1233747.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 55273.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -702937.1707 EKtot = 194380.0681 EPtot = -897317.2388 BOND = 9924.7819 ANGLE = 26026.1214 DIHED = 37899.9758 1-4 NB = 12600.2581 1-4 EEL = 162995.0803 VDWAALS = 87807.1309 EELEC = -1234570.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 55274.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -702935.4631 EKtot = 193156.9244 EPtot = -896092.3875 BOND = 10073.9380 ANGLE = 26433.3992 DIHED = 38055.8698 1-4 NB = 12608.3415 1-4 EEL = 162834.4370 VDWAALS = 88101.9529 EELEC = -1234200.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 55275.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702939.6299 EKtot = 193935.2697 EPtot = -896874.8996 BOND = 9910.5736 ANGLE = 26368.9915 DIHED = 38014.1204 1-4 NB = 12636.8189 1-4 EEL = 162973.0167 VDWAALS = 88520.0591 EELEC = -1235298.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 55276.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702936.5027 EKtot = 193563.3198 EPtot = -896499.8224 BOND = 9913.3158 ANGLE = 26240.0008 DIHED = 37949.9560 1-4 NB = 12637.4603 1-4 EEL = 163005.0259 VDWAALS = 87577.2505 EELEC = -1233822.8318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 55277.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702939.4068 EKtot = 193686.3325 EPtot = -896625.7393 BOND = 10006.1421 ANGLE = 26249.2727 DIHED = 37946.6689 1-4 NB = 12672.8145 1-4 EEL = 162914.5240 VDWAALS = 88648.4474 EELEC = -1235063.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 55278.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702936.4370 EKtot = 194040.2094 EPtot = -896976.6464 BOND = 9898.6482 ANGLE = 26294.7884 DIHED = 37900.2041 1-4 NB = 12667.7871 1-4 EEL = 163153.0150 VDWAALS = 88141.3152 EELEC = -1235032.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 55279.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702936.6919 EKtot = 193629.8985 EPtot = -896566.5903 BOND = 10005.0437 ANGLE = 26173.1503 DIHED = 37922.5943 1-4 NB = 12586.2773 1-4 EEL = 163212.3978 VDWAALS = 87254.1892 EELEC = -1233720.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 55280.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702939.7103 EKtot = 193700.6502 EPtot = -896640.3605 BOND = 9916.4063 ANGLE = 26127.1437 DIHED = 37939.7355 1-4 NB = 12639.4327 1-4 EEL = 163180.7075 VDWAALS = 87569.8653 EELEC = -1234013.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 55281.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702935.8417 EKtot = 193799.1091 EPtot = -896734.9508 BOND = 9854.6568 ANGLE = 26150.7580 DIHED = 38018.2792 1-4 NB = 12535.8179 1-4 EEL = 163112.5154 VDWAALS = 87877.5179 EELEC = -1234284.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 55282.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702939.0100 EKtot = 193563.2916 EPtot = -896502.3016 BOND = 9891.9076 ANGLE = 26302.8796 DIHED = 37886.0790 1-4 NB = 12590.9616 1-4 EEL = 163134.9676 VDWAALS = 87794.5312 EELEC = -1234103.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 55283.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702939.7344 EKtot = 193950.9631 EPtot = -896890.6975 BOND = 9958.8735 ANGLE = 26281.0352 DIHED = 38017.4826 1-4 NB = 12609.9256 1-4 EEL = 162982.3339 VDWAALS = 87995.1602 EELEC = -1234735.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 55284.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702938.3320 EKtot = 193906.6117 EPtot = -896844.9437 BOND = 9872.3247 ANGLE = 26224.5340 DIHED = 37935.2646 1-4 NB = 12530.5206 1-4 EEL = 163105.3789 VDWAALS = 87838.2975 EELEC = -1234351.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 55285.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702935.7798 EKtot = 193713.0910 EPtot = -896648.8708 BOND = 9884.1504 ANGLE = 26351.6827 DIHED = 37950.0743 1-4 NB = 12674.0826 1-4 EEL = 163004.8444 VDWAALS = 88309.8933 EELEC = -1234823.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 55286.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702938.9287 EKtot = 193485.2183 EPtot = -896424.1470 BOND = 9865.1563 ANGLE = 26228.7792 DIHED = 38023.6691 1-4 NB = 12725.2866 1-4 EEL = 163145.3055 VDWAALS = 87591.1400 EELEC = -1234003.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 55287.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702941.5594 EKtot = 193868.4009 EPtot = -896809.9602 BOND = 9976.9507 ANGLE = 25988.3095 DIHED = 37988.7033 1-4 NB = 12712.8147 1-4 EEL = 163258.0205 VDWAALS = 87490.6035 EELEC = -1234225.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 55288.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702938.2937 EKtot = 193743.0211 EPtot = -896681.3149 BOND = 9848.4536 ANGLE = 26326.0480 DIHED = 38026.8728 1-4 NB = 12644.7073 1-4 EEL = 163190.7297 VDWAALS = 87498.0063 EELEC = -1234216.1326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 55289.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702936.4024 EKtot = 193656.0382 EPtot = -896592.4406 BOND = 9973.5270 ANGLE = 26304.3375 DIHED = 38048.1749 1-4 NB = 12594.1212 1-4 EEL = 162960.8160 VDWAALS = 86505.8750 EELEC = -1232979.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 55290.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702936.3447 EKtot = 193716.0271 EPtot = -896652.3718 BOND = 9821.7544 ANGLE = 26395.4758 DIHED = 38032.1574 1-4 NB = 12614.1997 1-4 EEL = 163000.3195 VDWAALS = 87913.9061 EELEC = -1234430.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 55291.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702938.4611 EKtot = 193418.8106 EPtot = -896357.2718 BOND = 9885.2232 ANGLE = 26218.0799 DIHED = 37954.2958 1-4 NB = 12610.3509 1-4 EEL = 163274.6179 VDWAALS = 87069.3770 EELEC = -1233369.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 55292.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702941.5691 EKtot = 193912.5567 EPtot = -896854.1259 BOND = 9814.6511 ANGLE = 26150.9453 DIHED = 37988.3413 1-4 NB = 12595.2732 1-4 EEL = 162973.7916 VDWAALS = 88272.4203 EELEC = -1234649.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 55293.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702936.4455 EKtot = 193704.9404 EPtot = -896641.3859 BOND = 10012.4614 ANGLE = 26175.9261 DIHED = 38077.2435 1-4 NB = 12683.4757 1-4 EEL = 163203.7900 VDWAALS = 87839.4738 EELEC = -1234633.7565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 55294.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702933.9032 EKtot = 193434.4119 EPtot = -896368.3151 BOND = 9979.7149 ANGLE = 26325.7129 DIHED = 37995.1851 1-4 NB = 12602.9217 1-4 EEL = 163011.8181 VDWAALS = 87981.7260 EELEC = -1234265.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 55295.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702936.1691 EKtot = 193639.3221 EPtot = -896575.4912 BOND = 9987.0641 ANGLE = 26244.9109 DIHED = 38015.0859 1-4 NB = 12647.5840 1-4 EEL = 163040.4016 VDWAALS = 87345.2841 EELEC = -1233855.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 55296.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702934.6770 EKtot = 193553.2834 EPtot = -896487.9605 BOND = 9912.2554 ANGLE = 26291.8190 DIHED = 38095.0570 1-4 NB = 12629.8454 1-4 EEL = 163000.5349 VDWAALS = 88084.8007 EELEC = -1234502.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 55297.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702944.8042 EKtot = 193826.4872 EPtot = -896771.2914 BOND = 9884.7716 ANGLE = 26141.3201 DIHED = 37996.8239 1-4 NB = 12584.7058 1-4 EEL = 162906.9606 VDWAALS = 88494.8527 EELEC = -1234780.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 55298.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702937.4780 EKtot = 193621.2665 EPtot = -896558.7445 BOND = 9870.1204 ANGLE = 26395.7371 DIHED = 37954.6429 1-4 NB = 12587.7974 1-4 EEL = 163060.7357 VDWAALS = 88642.1045 EELEC = -1235069.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 55299.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -702941.0708 EKtot = 194076.0330 EPtot = -897017.1038 BOND = 9822.3133 ANGLE = 26269.3593 DIHED = 38018.8218 1-4 NB = 12576.3601 1-4 EEL = 163082.0655 VDWAALS = 87866.4155 EELEC = -1234652.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 55300.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702935.4888 EKtot = 193762.3462 EPtot = -896697.8350 BOND = 10033.8588 ANGLE = 26455.1201 DIHED = 37950.3218 1-4 NB = 12608.4516 1-4 EEL = 163019.3804 VDWAALS = 88268.3563 EELEC = -1235033.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 55300.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702941.7563 EKtot = 193771.6642 EPtot = -896713.4205 BOND = 9938.4416 ANGLE = 26281.4784 DIHED = 37953.5409 1-4 NB = 12629.3361 1-4 EEL = 163124.5126 VDWAALS = 87993.0748 EELEC = -1234633.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 55300.000 TEMP(K) = 0.41 PRESS = 0.0 Etot = 3.1387 EKtot = 261.0763 EPtot = 261.7847 BOND = 80.1355 ANGLE = 123.7506 DIHED = 65.6015 1-4 NB = 48.2727 1-4 EEL = 125.0729 VDWAALS = 443.4113 EELEC = 559.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.1770 Ewald error estimate: 0.2865E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 16386.45 21.16 | Nonbond 57756.81 74.58 | Bond 24.50 0.03 | Angle 178.43 0.23 | Dihedral 884.06 1.14 | Shake 986.23 1.27 | RunMD 1226.84 1.58 | Other 1.54 0.00 | ------------------------------ | Total 77444.86 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2814.28 3.63 | Build List 2649.76 3.42 | --------------------------------- | Total 5464.04 7.06 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 38110.30 49.21 | Exclude Masked 783.65 1.01 | Other 2321.83 3.00 | --------------------------------- | Total 41215.78 53.22 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 675.20 0.87 | Grid Charges 830.53 1.07 | Scalar Sum 3197.81 4.13 | Gradient Sum 1325.64 1.71 | FFT 4885.13 6.31 | --------------------------------- | Total 10914.31 14.09 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.31 0.19 | Image Reassign 17.64 0.02 | FFT Reassign 0.15 0.00 | ------------------------------------ | Total 162.10 0.21 | Master Setup CPU time: 2.70 seconds | Master NonSetup CPU time: 80382.91 seconds | Master Total CPU time: 80385.61 seconds 22.33 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 80541 seconds | Master Total wall time: 80543 seconds 22.37 hours