------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/19/2008 at 17:53:24 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod68.out | INPCRD: 116_1XCK_apo_temp320_prod67.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod68.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod68.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, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &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 = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 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 = 50000 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 = 500000, 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 = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 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 = 84900.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 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) = 84901.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644348.0014 EKtot = 488028.4182 EPtot = -2132376.4196 BOND = 20239.0168 ANGLE = 54583.8712 DIHED = 76319.9014 1-4 NB = 25361.6888 1-4 EEL = 341084.2539 VDWAALS = 230174.3095 EELEC = -2880139.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 84902.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644347.4164 EKtot = 487442.9568 EPtot = -2131790.3732 BOND = 20370.9868 ANGLE = 54356.3402 DIHED = 76331.0932 1-4 NB = 25222.6829 1-4 EEL = 341376.2477 VDWAALS = 230818.2690 EELEC = -2880265.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 84903.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644345.1866 EKtot = 487993.6610 EPtot = -2132338.8475 BOND = 20401.9275 ANGLE = 54078.8044 DIHED = 76271.0246 1-4 NB = 25216.2409 1-4 EEL = 341532.1794 VDWAALS = 231069.2772 EELEC = -2880908.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 84904.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644343.3722 EKtot = 487870.4525 EPtot = -2132213.8248 BOND = 20425.5651 ANGLE = 54418.3695 DIHED = 76274.4282 1-4 NB = 25257.0023 1-4 EEL = 341683.7135 VDWAALS = 231316.6473 EELEC = -2881589.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 84905.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644350.8997 EKtot = 488833.9054 EPtot = -2133184.8051 BOND = 20463.7576 ANGLE = 54142.9676 DIHED = 76110.6750 1-4 NB = 25406.0328 1-4 EEL = 341602.0653 VDWAALS = 230247.5156 EELEC = -2881157.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 84906.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644351.8618 EKtot = 487297.6634 EPtot = -2131649.5252 BOND = 20418.5893 ANGLE = 54259.8966 DIHED = 76178.4969 1-4 NB = 25322.4546 1-4 EEL = 341654.8185 VDWAALS = 229799.7512 EELEC = -2879283.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 84907.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644345.9991 EKtot = 488643.4857 EPtot = -2132989.4848 BOND = 20508.2713 ANGLE = 54406.0997 DIHED = 76265.8672 1-4 NB = 25260.6848 1-4 EEL = 341461.9130 VDWAALS = 231132.1111 EELEC = -2882024.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 84908.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644342.0118 EKtot = 488079.8889 EPtot = -2132421.9007 BOND = 20621.5845 ANGLE = 54262.8799 DIHED = 76239.7001 1-4 NB = 25184.6651 1-4 EEL = 341383.7480 VDWAALS = 232003.6320 EELEC = -2882118.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 84909.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644344.3540 EKtot = 487873.9202 EPtot = -2132218.2742 BOND = 20516.3029 ANGLE = 54424.6334 DIHED = 76223.5944 1-4 NB = 25256.9130 1-4 EEL = 341379.5990 VDWAALS = 230226.1739 EELEC = -2880245.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 84910.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644347.3994 EKtot = 488056.8920 EPtot = -2132404.2914 BOND = 20520.0018 ANGLE = 54021.3385 DIHED = 76296.4012 1-4 NB = 25399.2742 1-4 EEL = 341501.8691 VDWAALS = 230134.9045 EELEC = -2880278.0806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 84911.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644342.4756 EKtot = 487887.0790 EPtot = -2132229.5546 BOND = 20495.2039 ANGLE = 54380.0677 DIHED = 76177.7645 1-4 NB = 25122.6714 1-4 EEL = 341261.4006 VDWAALS = 229617.8564 EELEC = -2879284.5192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 84912.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644349.4110 EKtot = 487467.3016 EPtot = -2131816.7126 BOND = 20474.0085 ANGLE = 54265.8399 DIHED = 76178.6259 1-4 NB = 25282.8945 1-4 EEL = 341253.2520 VDWAALS = 231924.7171 EELEC = -2881196.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 84913.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644342.3972 EKtot = 487169.0089 EPtot = -2131511.4061 BOND = 20379.3089 ANGLE = 54366.0375 DIHED = 76197.9111 1-4 NB = 25194.5431 1-4 EEL = 341451.0715 VDWAALS = 230598.1225 EELEC = -2879698.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 84914.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644345.3315 EKtot = 488366.4486 EPtot = -2132711.7801 BOND = 20401.4697 ANGLE = 54419.2783 DIHED = 76075.6793 1-4 NB = 25271.9642 1-4 EEL = 341327.4149 VDWAALS = 229334.9502 EELEC = -2879542.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 84915.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644348.4290 EKtot = 487487.2454 EPtot = -2131835.6744 BOND = 20456.5195 ANGLE = 54135.3658 DIHED = 76076.3156 1-4 NB = 25258.4729 1-4 EEL = 341427.3372 VDWAALS = 230016.4680 EELEC = -2879206.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 84916.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644351.0184 EKtot = 487688.2541 EPtot = -2132039.2725 BOND = 20517.1656 ANGLE = 54071.7101 DIHED = 76027.8502 1-4 NB = 25253.3646 1-4 EEL = 341223.3139 VDWAALS = 229668.0370 EELEC = -2878800.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 84917.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644348.7758 EKtot = 488697.7143 EPtot = -2133046.4902 BOND = 20331.8411 ANGLE = 54311.1797 DIHED = 76102.0331 1-4 NB = 25245.6550 1-4 EEL = 341392.8514 VDWAALS = 228594.7563 EELEC = -2879024.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 84918.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644341.0994 EKtot = 487054.2659 EPtot = -2131395.3652 BOND = 20493.6466 ANGLE = 54076.8354 DIHED = 76293.2753 1-4 NB = 25332.8932 1-4 EEL = 341713.7731 VDWAALS = 229932.1251 EELEC = -2879237.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 84919.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644340.4788 EKtot = 487650.8236 EPtot = -2131991.3024 BOND = 20359.6040 ANGLE = 54043.6582 DIHED = 76166.7040 1-4 NB = 25176.5061 1-4 EEL = 341440.6403 VDWAALS = 231669.4485 EELEC = -2880847.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 84920.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644347.4604 EKtot = 487678.6074 EPtot = -2132026.0678 BOND = 20420.1256 ANGLE = 54026.7078 DIHED = 76258.5348 1-4 NB = 25286.3952 1-4 EEL = 341550.8242 VDWAALS = 230636.3883 EELEC = -2880205.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 84921.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644345.3226 EKtot = 487155.8731 EPtot = -2131501.1956 BOND = 20481.0034 ANGLE = 54365.7080 DIHED = 76233.8566 1-4 NB = 25163.7667 1-4 EEL = 341443.0798 VDWAALS = 230257.1277 EELEC = -2879445.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 84922.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644339.9623 EKtot = 487830.8130 EPtot = -2132170.7753 BOND = 20552.7023 ANGLE = 54529.2230 DIHED = 76259.5910 1-4 NB = 25280.9232 1-4 EEL = 341296.9149 VDWAALS = 231545.1252 EELEC = -2881635.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 84923.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644350.6772 EKtot = 488615.7453 EPtot = -2132966.4225 BOND = 20315.2978 ANGLE = 54117.6899 DIHED = 75975.8344 1-4 NB = 25399.2713 1-4 EEL = 341620.1639 VDWAALS = 229601.5037 EELEC = -2879996.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 84924.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644351.0404 EKtot = 487895.1292 EPtot = -2132246.1695 BOND = 20244.8827 ANGLE = 54340.7292 DIHED = 76374.7228 1-4 NB = 25363.4440 1-4 EEL = 341312.0985 VDWAALS = 230448.8498 EELEC = -2880330.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 84925.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644349.8628 EKtot = 487851.2249 EPtot = -2132201.0877 BOND = 20263.9145 ANGLE = 54220.7285 DIHED = 76249.0338 1-4 NB = 25358.2561 1-4 EEL = 341463.3319 VDWAALS = 230560.5420 EELEC = -2880316.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 84926.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644345.5203 EKtot = 487550.0638 EPtot = -2131895.5842 BOND = 20509.7703 ANGLE = 54128.0065 DIHED = 76208.6557 1-4 NB = 25302.4745 1-4 EEL = 341361.2690 VDWAALS = 229462.3494 EELEC = -2878868.1096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 84927.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644343.0957 EKtot = 488138.9501 EPtot = -2132482.0458 BOND = 20616.1028 ANGLE = 54257.5691 DIHED = 76355.6951 1-4 NB = 25200.3602 1-4 EEL = 341063.6217 VDWAALS = 229809.5937 EELEC = -2879784.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 84928.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644342.7223 EKtot = 486901.9217 EPtot = -2131244.6440 BOND = 20444.3089 ANGLE = 54335.5690 DIHED = 76373.3597 1-4 NB = 25316.2723 1-4 EEL = 341560.0022 VDWAALS = 230236.5275 EELEC = -2879510.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 84929.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644346.1529 EKtot = 488205.6079 EPtot = -2132551.7608 BOND = 20547.7937 ANGLE = 54103.5241 DIHED = 76053.1040 1-4 NB = 25248.9192 1-4 EEL = 341547.2283 VDWAALS = 229824.4188 EELEC = -2879876.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 84930.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644350.8809 EKtot = 487986.9473 EPtot = -2132337.8282 BOND = 20406.1202 ANGLE = 54426.5558 DIHED = 76357.7940 1-4 NB = 25239.8604 1-4 EEL = 341398.8521 VDWAALS = 231533.9704 EELEC = -2881700.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 84931.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644342.8167 EKtot = 487328.7832 EPtot = -2131671.5999 BOND = 20472.4729 ANGLE = 54373.1994 DIHED = 76080.4603 1-4 NB = 25236.8712 1-4 EEL = 341372.2587 VDWAALS = 229169.6009 EELEC = -2878376.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 84932.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644349.4531 EKtot = 488384.4910 EPtot = -2132733.9441 BOND = 20353.5991 ANGLE = 54212.4999 DIHED = 76292.2109 1-4 NB = 25260.9439 1-4 EEL = 341632.9654 VDWAALS = 231136.9707 EELEC = -2881623.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 84933.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644347.0707 EKtot = 487734.6031 EPtot = -2132081.6738 BOND = 20557.4760 ANGLE = 54271.2107 DIHED = 76203.7700 1-4 NB = 25230.7781 1-4 EEL = 341292.5692 VDWAALS = 231646.8913 EELEC = -2881284.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 84934.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644344.3311 EKtot = 488050.1384 EPtot = -2132394.4695 BOND = 20433.5133 ANGLE = 54544.4349 DIHED = 76289.0424 1-4 NB = 25291.6520 1-4 EEL = 341090.2342 VDWAALS = 231542.4599 EELEC = -2881585.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 84935.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644343.6097 EKtot = 487981.2449 EPtot = -2132324.8546 BOND = 20285.5593 ANGLE = 54316.6461 DIHED = 76259.1207 1-4 NB = 25255.0253 1-4 EEL = 341407.3883 VDWAALS = 229846.6608 EELEC = -2879695.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 84936.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644348.3272 EKtot = 487327.2029 EPtot = -2131675.5301 BOND = 20612.1514 ANGLE = 54084.3718 DIHED = 76272.6318 1-4 NB = 25343.9404 1-4 EEL = 341437.9880 VDWAALS = 231937.1249 EELEC = -2881363.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 84937.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644347.5076 EKtot = 487285.6776 EPtot = -2131633.1852 BOND = 20589.1034 ANGLE = 54158.5303 DIHED = 76127.2142 1-4 NB = 25299.5942 1-4 EEL = 341226.0575 VDWAALS = 230384.2169 EELEC = -2879417.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 84938.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644342.3876 EKtot = 487532.9718 EPtot = -2131875.3593 BOND = 20454.4609 ANGLE = 54619.0338 DIHED = 76075.3769 1-4 NB = 25167.4778 1-4 EEL = 341545.4686 VDWAALS = 229852.6013 EELEC = -2879589.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 84939.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644345.3410 EKtot = 487864.1564 EPtot = -2132209.4974 BOND = 20491.9850 ANGLE = 54396.2101 DIHED = 76121.9164 1-4 NB = 25187.3030 1-4 EEL = 341156.3328 VDWAALS = 230086.8658 EELEC = -2879650.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 84940.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644345.0509 EKtot = 487683.4100 EPtot = -2132028.4609 BOND = 20506.2279 ANGLE = 54470.6254 DIHED = 76274.2700 1-4 NB = 25089.1277 1-4 EEL = 341127.5392 VDWAALS = 230404.8285 EELEC = -2879901.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 84941.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644346.3226 EKtot = 487230.2243 EPtot = -2131576.5470 BOND = 20535.0785 ANGLE = 54228.2943 DIHED = 76407.2014 1-4 NB = 25253.0251 1-4 EEL = 341284.3156 VDWAALS = 230746.2784 EELEC = -2880030.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 84942.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644341.6934 EKtot = 488275.3267 EPtot = -2132617.0202 BOND = 20492.5814 ANGLE = 54171.3715 DIHED = 76255.7353 1-4 NB = 25271.9087 1-4 EEL = 341445.0235 VDWAALS = 230551.1039 EELEC = -2880804.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 84943.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644342.9536 EKtot = 488142.2876 EPtot = -2132485.2412 BOND = 20508.9896 ANGLE = 54320.7995 DIHED = 76187.5654 1-4 NB = 25253.9251 1-4 EEL = 341411.8529 VDWAALS = 229135.3743 EELEC = -2879303.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 84944.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644347.7557 EKtot = 487875.5787 EPtot = -2132223.3344 BOND = 20374.9621 ANGLE = 54156.4287 DIHED = 76178.8403 1-4 NB = 25308.0764 1-4 EEL = 341054.4263 VDWAALS = 230157.8736 EELEC = -2879453.9417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 84945.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644344.6499 EKtot = 488122.9612 EPtot = -2132467.6111 BOND = 20294.4534 ANGLE = 54437.8070 DIHED = 76320.3483 1-4 NB = 25329.4504 1-4 EEL = 341237.4162 VDWAALS = 231434.8089 EELEC = -2881521.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 84946.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644346.7022 EKtot = 487383.7716 EPtot = -2131730.4738 BOND = 20429.2734 ANGLE = 54349.1820 DIHED = 76099.4956 1-4 NB = 25354.1552 1-4 EEL = 341250.4212 VDWAALS = 231547.3418 EELEC = -2880760.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 84947.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644347.6043 EKtot = 488427.6465 EPtot = -2132775.2508 BOND = 20258.9730 ANGLE = 54281.3782 DIHED = 76208.9727 1-4 NB = 25315.4249 1-4 EEL = 341574.4771 VDWAALS = 231432.6085 EELEC = -2881847.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 84948.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644340.8240 EKtot = 487869.2080 EPtot = -2132210.0320 BOND = 20413.0519 ANGLE = 54293.4093 DIHED = 76339.8498 1-4 NB = 25214.4145 1-4 EEL = 341418.4361 VDWAALS = 230789.0468 EELEC = -2880678.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 84949.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644348.4063 EKtot = 488818.2376 EPtot = -2133166.6439 BOND = 20435.5047 ANGLE = 54265.6670 DIHED = 76082.1023 1-4 NB = 25205.6117 1-4 EEL = 341097.0129 VDWAALS = 231735.8320 EELEC = -2881988.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 84950.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644347.7028 EKtot = 488626.7566 EPtot = -2132974.4594 BOND = 20584.4005 ANGLE = 53803.8598 DIHED = 76059.4278 1-4 NB = 25286.4706 1-4 EEL = 341335.8815 VDWAALS = 231434.9015 EELEC = -2881479.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 84951.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644346.7116 EKtot = 487714.6944 EPtot = -2132061.4060 BOND = 20214.8808 ANGLE = 54213.3316 DIHED = 76143.8260 1-4 NB = 25272.8347 1-4 EEL = 341197.3125 VDWAALS = 230743.9855 EELEC = -2879847.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 84952.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644347.4006 EKtot = 488100.4819 EPtot = -2132447.8825 BOND = 20399.5102 ANGLE = 54408.0424 DIHED = 76369.1744 1-4 NB = 25218.5915 1-4 EEL = 341353.4355 VDWAALS = 230034.5832 EELEC = -2880231.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 84953.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644353.5103 EKtot = 488372.1779 EPtot = -2132725.6882 BOND = 20364.0094 ANGLE = 54152.2850 DIHED = 76029.2847 1-4 NB = 25299.4890 1-4 EEL = 341534.2163 VDWAALS = 230336.3442 EELEC = -2880441.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 84954.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644346.7709 EKtot = 487582.3731 EPtot = -2131929.1441 BOND = 20298.4863 ANGLE = 54234.0752 DIHED = 76175.9047 1-4 NB = 25292.5632 1-4 EEL = 341388.5546 VDWAALS = 230919.5967 EELEC = -2880238.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 84955.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644346.0738 EKtot = 488045.3369 EPtot = -2132391.4107 BOND = 20426.4656 ANGLE = 54226.4641 DIHED = 76041.0550 1-4 NB = 25275.2075 1-4 EEL = 341427.4133 VDWAALS = 231134.7390 EELEC = -2880922.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 84956.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644345.0691 EKtot = 488312.5471 EPtot = -2132657.6162 BOND = 20419.9347 ANGLE = 54570.4421 DIHED = 76268.1616 1-4 NB = 25171.7575 1-4 EEL = 341174.7524 VDWAALS = 231922.7751 EELEC = -2882185.4395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 84957.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644346.7143 EKtot = 487260.1362 EPtot = -2131606.8505 BOND = 20332.3819 ANGLE = 54405.4093 DIHED = 76342.7082 1-4 NB = 25232.7320 1-4 EEL = 341433.0744 VDWAALS = 230352.9246 EELEC = -2879706.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 84958.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644350.0706 EKtot = 488167.5869 EPtot = -2132517.6576 BOND = 20478.0789 ANGLE = 54103.5205 DIHED = 76322.2832 1-4 NB = 25233.8980 1-4 EEL = 341217.0734 VDWAALS = 231665.6006 EELEC = -2881538.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 84959.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644350.2539 EKtot = 487825.8654 EPtot = -2132176.1193 BOND = 20331.7662 ANGLE = 54415.8606 DIHED = 76129.8007 1-4 NB = 25222.4198 1-4 EEL = 341417.8850 VDWAALS = 229639.3436 EELEC = -2879333.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 84960.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644354.8120 EKtot = 487754.7493 EPtot = -2132109.5613 BOND = 20346.4505 ANGLE = 54188.1743 DIHED = 76202.5484 1-4 NB = 25318.9660 1-4 EEL = 341484.6690 VDWAALS = 230357.4859 EELEC = -2880007.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 84961.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644347.6670 EKtot = 488149.2131 EPtot = -2132496.8801 BOND = 20411.2743 ANGLE = 54473.9494 DIHED = 76248.7469 1-4 NB = 25203.1096 1-4 EEL = 341146.1158 VDWAALS = 229686.4942 EELEC = -2879666.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 84962.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644346.2053 EKtot = 486806.9575 EPtot = -2131153.1628 BOND = 20501.9756 ANGLE = 54537.9770 DIHED = 76385.3439 1-4 NB = 25241.8260 1-4 EEL = 341628.1840 VDWAALS = 229281.5985 EELEC = -2878730.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 84963.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644346.0998 EKtot = 487565.5769 EPtot = -2131911.6767 BOND = 20473.0822 ANGLE = 54166.6367 DIHED = 76310.9895 1-4 NB = 25285.2645 1-4 EEL = 341490.0016 VDWAALS = 231239.7474 EELEC = -2880877.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 84964.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644349.4021 EKtot = 487640.4560 EPtot = -2131989.8581 BOND = 20456.9011 ANGLE = 53966.6280 DIHED = 76211.3505 1-4 NB = 25229.7560 1-4 EEL = 341234.3575 VDWAALS = 229081.1758 EELEC = -2878170.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 84965.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644351.4282 EKtot = 486969.3343 EPtot = -2131320.7625 BOND = 20334.7390 ANGLE = 54252.3809 DIHED = 76064.8344 1-4 NB = 25221.2789 1-4 EEL = 341117.7044 VDWAALS = 229287.7400 EELEC = -2877599.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 84966.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644348.0665 EKtot = 488181.1562 EPtot = -2132529.2227 BOND = 20323.0154 ANGLE = 54440.0301 DIHED = 76342.4858 1-4 NB = 25148.9931 1-4 EEL = 341141.1829 VDWAALS = 230425.6536 EELEC = -2880350.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 84967.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644350.8065 EKtot = 488239.0133 EPtot = -2132589.8197 BOND = 20329.8750 ANGLE = 54471.0835 DIHED = 76106.0438 1-4 NB = 25061.1339 1-4 EEL = 341023.6731 VDWAALS = 230145.8559 EELEC = -2879727.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 84968.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644349.0907 EKtot = 488022.6033 EPtot = -2132371.6940 BOND = 20486.0353 ANGLE = 54320.8046 DIHED = 76249.7524 1-4 NB = 25294.9080 1-4 EEL = 341164.5046 VDWAALS = 229791.7062 EELEC = -2879679.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 84969.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644348.8521 EKtot = 488369.4486 EPtot = -2132718.3007 BOND = 20526.5740 ANGLE = 54248.5362 DIHED = 76349.8156 1-4 NB = 25241.9508 1-4 EEL = 341143.8362 VDWAALS = 231128.6639 EELEC = -2881357.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 84970.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644349.4784 EKtot = 487725.9139 EPtot = -2132075.3922 BOND = 20586.1080 ANGLE = 54248.2589 DIHED = 76173.2087 1-4 NB = 25258.6238 1-4 EEL = 341189.2105 VDWAALS = 229537.9768 EELEC = -2879068.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 84971.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644348.7203 EKtot = 487924.5535 EPtot = -2132273.2739 BOND = 20632.2021 ANGLE = 54055.3313 DIHED = 76213.0527 1-4 NB = 25207.0177 1-4 EEL = 341072.5219 VDWAALS = 230246.4037 EELEC = -2879699.8033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 84972.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644346.3691 EKtot = 487975.5554 EPtot = -2132321.9245 BOND = 20462.0356 ANGLE = 54350.3793 DIHED = 76263.2591 1-4 NB = 25267.2896 1-4 EEL = 341341.1539 VDWAALS = 228934.2810 EELEC = -2878940.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 84973.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644347.4703 EKtot = 488540.1001 EPtot = -2132887.5704 BOND = 20508.7196 ANGLE = 54108.8993 DIHED = 76282.3328 1-4 NB = 25274.2378 1-4 EEL = 341170.2810 VDWAALS = 231746.8686 EELEC = -2881978.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 84974.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644346.5439 EKtot = 487321.5810 EPtot = -2131668.1249 BOND = 20269.6395 ANGLE = 54269.2048 DIHED = 76455.4596 1-4 NB = 25294.3315 1-4 EEL = 341231.0108 VDWAALS = 230812.3128 EELEC = -2880000.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 84975.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644346.6007 EKtot = 487648.7878 EPtot = -2131995.3884 BOND = 20366.4470 ANGLE = 54119.7529 DIHED = 76224.0681 1-4 NB = 25335.6670 1-4 EEL = 341366.1715 VDWAALS = 230879.5989 EELEC = -2880287.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 84976.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644342.4069 EKtot = 487489.8718 EPtot = -2131832.2787 BOND = 20297.5992 ANGLE = 54316.4122 DIHED = 76404.5309 1-4 NB = 25343.5506 1-4 EEL = 341248.0752 VDWAALS = 230618.2228 EELEC = -2880060.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 84977.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644349.4224 EKtot = 487568.7989 EPtot = -2131918.2213 BOND = 20467.3530 ANGLE = 54417.3754 DIHED = 76210.0774 1-4 NB = 25219.9541 1-4 EEL = 341241.2863 VDWAALS = 230558.8567 EELEC = -2880033.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 84978.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644345.3776 EKtot = 487929.3041 EPtot = -2132274.6817 BOND = 20589.9692 ANGLE = 54188.4976 DIHED = 76252.0362 1-4 NB = 25182.3966 1-4 EEL = 341203.8915 VDWAALS = 229409.0073 EELEC = -2879100.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 84979.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644344.5606 EKtot = 487797.4719 EPtot = -2132142.0325 BOND = 20400.9814 ANGLE = 54277.3090 DIHED = 76155.9394 1-4 NB = 25213.8192 1-4 EEL = 341166.8309 VDWAALS = 230068.2333 EELEC = -2879425.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 84980.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644346.6019 EKtot = 488251.6483 EPtot = -2132598.2503 BOND = 20425.4442 ANGLE = 54585.0147 DIHED = 76180.2767 1-4 NB = 25335.3613 1-4 EEL = 341005.0232 VDWAALS = 230375.1082 EELEC = -2880504.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 84981.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644351.4531 EKtot = 487578.5327 EPtot = -2131929.9858 BOND = 20308.1554 ANGLE = 54528.9918 DIHED = 76208.6524 1-4 NB = 25174.9104 1-4 EEL = 341197.6213 VDWAALS = 229848.1897 EELEC = -2879196.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 84982.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644346.1117 EKtot = 487922.3748 EPtot = -2132268.4866 BOND = 20603.0268 ANGLE = 54234.1573 DIHED = 76028.6837 1-4 NB = 25386.8324 1-4 EEL = 341072.4561 VDWAALS = 230394.8560 EELEC = -2879988.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 84983.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644350.0931 EKtot = 488347.2281 EPtot = -2132697.3212 BOND = 20573.2154 ANGLE = 54271.9891 DIHED = 76105.4105 1-4 NB = 25261.4796 1-4 EEL = 341223.4983 VDWAALS = 229339.3222 EELEC = -2879472.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 84984.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644354.5805 EKtot = 488589.4436 EPtot = -2132944.0241 BOND = 20542.5403 ANGLE = 54152.3378 DIHED = 76319.1835 1-4 NB = 25231.8297 1-4 EEL = 340959.5385 VDWAALS = 230377.6418 EELEC = -2880527.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 84985.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644345.3628 EKtot = 488072.1444 EPtot = -2132417.5072 BOND = 20512.5916 ANGLE = 54290.4005 DIHED = 76178.7835 1-4 NB = 25203.9719 1-4 EEL = 341311.5534 VDWAALS = 230567.3404 EELEC = -2880482.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 84986.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644347.4040 EKtot = 487544.5037 EPtot = -2131891.9077 BOND = 20407.0002 ANGLE = 54488.1546 DIHED = 76371.7498 1-4 NB = 25254.9741 1-4 EEL = 341356.2308 VDWAALS = 230340.2645 EELEC = -2880110.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 84987.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644346.1842 EKtot = 487264.3235 EPtot = -2131610.5076 BOND = 20611.1870 ANGLE = 54296.6248 DIHED = 76304.8594 1-4 NB = 25203.2773 1-4 EEL = 341474.2106 VDWAALS = 228862.8833 EELEC = -2878363.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 84988.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644343.7479 EKtot = 488103.6661 EPtot = -2132447.4140 BOND = 20532.4686 ANGLE = 54370.2203 DIHED = 76235.8481 1-4 NB = 25313.3161 1-4 EEL = 341435.1517 VDWAALS = 230374.3904 EELEC = -2880708.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 84989.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644350.5682 EKtot = 487439.9134 EPtot = -2131790.4816 BOND = 20474.5199 ANGLE = 54165.2765 DIHED = 76334.6304 1-4 NB = 25245.7980 1-4 EEL = 341146.0725 VDWAALS = 230237.2024 EELEC = -2879393.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 84990.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644351.4794 EKtot = 488490.9775 EPtot = -2132842.4569 BOND = 20299.3636 ANGLE = 54460.2805 DIHED = 76202.7588 1-4 NB = 25332.1183 1-4 EEL = 341727.4485 VDWAALS = 231092.7094 EELEC = -2881957.1360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 84991.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644347.8309 EKtot = 487383.0243 EPtot = -2131730.8552 BOND = 20383.9403 ANGLE = 54232.3220 DIHED = 76135.3911 1-4 NB = 25316.6985 1-4 EEL = 341354.4581 VDWAALS = 230567.4234 EELEC = -2879721.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 84992.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644345.7638 EKtot = 488108.4444 EPtot = -2132454.2082 BOND = 20218.4671 ANGLE = 54445.8369 DIHED = 76266.4155 1-4 NB = 25320.4318 1-4 EEL = 341606.9400 VDWAALS = 230197.1149 EELEC = -2880509.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 84993.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644345.3171 EKtot = 487182.7690 EPtot = -2131528.0861 BOND = 20509.8721 ANGLE = 54185.2131 DIHED = 76258.8589 1-4 NB = 25242.2728 1-4 EEL = 341299.9658 VDWAALS = 230384.9987 EELEC = -2879409.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 84994.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644346.0152 EKtot = 487467.7251 EPtot = -2131813.7403 BOND = 20660.7922 ANGLE = 54203.8284 DIHED = 76284.0100 1-4 NB = 25175.7556 1-4 EEL = 341095.4987 VDWAALS = 231152.5084 EELEC = -2880386.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 84995.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644342.8369 EKtot = 487521.4587 EPtot = -2131864.2956 BOND = 20428.7767 ANGLE = 53968.5802 DIHED = 76376.9283 1-4 NB = 25275.3631 1-4 EEL = 341444.0448 VDWAALS = 230454.7185 EELEC = -2879812.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 84996.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644338.4887 EKtot = 487260.5343 EPtot = -2131599.0230 BOND = 20606.6211 ANGLE = 54279.2738 DIHED = 76253.8299 1-4 NB = 25196.9644 1-4 EEL = 341625.4116 VDWAALS = 230376.5237 EELEC = -2879937.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 84997.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644341.7819 EKtot = 487514.8917 EPtot = -2131856.6735 BOND = 20251.8069 ANGLE = 54397.8987 DIHED = 76306.3638 1-4 NB = 25252.1158 1-4 EEL = 341493.2639 VDWAALS = 231032.5076 EELEC = -2880590.6303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 84998.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644343.9423 EKtot = 488269.5925 EPtot = -2132613.5349 BOND = 20442.8992 ANGLE = 54346.5936 DIHED = 76193.9680 1-4 NB = 25278.0963 1-4 EEL = 341208.3936 VDWAALS = 231893.0831 EELEC = -2881976.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 84999.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644340.3511 EKtot = 487896.3736 EPtot = -2132236.7247 BOND = 20443.2071 ANGLE = 54156.7165 DIHED = 76116.5411 1-4 NB = 25346.0397 1-4 EEL = 341488.8328 VDWAALS = 230733.9909 EELEC = -2880522.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 85000.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644345.6316 EKtot = 487749.8202 EPtot = -2132095.4518 BOND = 20462.4471 ANGLE = 54206.8652 DIHED = 76389.4275 1-4 NB = 25134.7281 1-4 EEL = 341534.1446 VDWAALS = 230992.2371 EELEC = -2880815.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 85001.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644351.7292 EKtot = 489014.3998 EPtot = -2133366.1290 BOND = 20499.7180 ANGLE = 54104.8698 DIHED = 76068.0070 1-4 NB = 25145.9767 1-4 EEL = 341496.6063 VDWAALS = 230347.1865 EELEC = -2881028.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 85002.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644348.9267 EKtot = 487490.1608 EPtot = -2131839.0875 BOND = 20466.6957 ANGLE = 54332.0239 DIHED = 76321.9118 1-4 NB = 25052.3039 1-4 EEL = 341015.1381 VDWAALS = 230590.2107 EELEC = -2879617.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 85003.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644353.8371 EKtot = 488774.8382 EPtot = -2133128.6754 BOND = 20224.5153 ANGLE = 54021.7673 DIHED = 76239.2877 1-4 NB = 25222.7696 1-4 EEL = 341392.5493 VDWAALS = 230848.0501 EELEC = -2881077.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 85004.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644345.9059 EKtot = 487037.8112 EPtot = -2131383.7172 BOND = 20277.2625 ANGLE = 54394.8453 DIHED = 76201.5884 1-4 NB = 25292.6249 1-4 EEL = 341517.6445 VDWAALS = 230834.1714 EELEC = -2879901.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 85005.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644343.7827 EKtot = 488131.7242 EPtot = -2132475.5069 BOND = 20418.2131 ANGLE = 54160.0399 DIHED = 76130.4323 1-4 NB = 25318.2938 1-4 EEL = 341230.0097 VDWAALS = 229842.1308 EELEC = -2879574.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 85006.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644341.1705 EKtot = 487654.4319 EPtot = -2131995.6024 BOND = 20347.3399 ANGLE = 54461.6420 DIHED = 76139.8444 1-4 NB = 25240.4734 1-4 EEL = 341359.7201 VDWAALS = 231238.4550 EELEC = -2880783.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 85007.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644343.0045 EKtot = 488647.5796 EPtot = -2132990.5841 BOND = 20437.9183 ANGLE = 54267.4860 DIHED = 76055.0130 1-4 NB = 25308.4547 1-4 EEL = 341546.8957 VDWAALS = 231540.5827 EELEC = -2882146.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 85008.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644345.6351 EKtot = 488867.8146 EPtot = -2133213.4497 BOND = 20393.0709 ANGLE = 54562.6687 DIHED = 76069.7512 1-4 NB = 25193.1844 1-4 EEL = 341451.8973 VDWAALS = 230549.8680 EELEC = -2881433.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 85009.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644343.5374 EKtot = 487706.8632 EPtot = -2132050.4006 BOND = 20478.2800 ANGLE = 54286.2984 DIHED = 76215.3041 1-4 NB = 25238.0194 1-4 EEL = 341288.4222 VDWAALS = 229690.0778 EELEC = -2879246.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 85010.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644346.3840 EKtot = 487134.8343 EPtot = -2131481.2183 BOND = 20467.5280 ANGLE = 54278.4811 DIHED = 76336.2060 1-4 NB = 25200.5934 1-4 EEL = 341215.0346 VDWAALS = 230107.5062 EELEC = -2879086.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 85011.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644345.1971 EKtot = 487614.1247 EPtot = -2131959.3218 BOND = 20381.9046 ANGLE = 54011.5029 DIHED = 76161.0019 1-4 NB = 25374.4972 1-4 EEL = 341225.1537 VDWAALS = 231303.9514 EELEC = -2880417.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 85012.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644344.7469 EKtot = 487668.1342 EPtot = -2132012.8811 BOND = 20310.5202 ANGLE = 54090.9946 DIHED = 76043.2811 1-4 NB = 25328.3539 1-4 EEL = 341551.2830 VDWAALS = 230006.4566 EELEC = -2879343.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 85013.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644339.0701 EKtot = 487569.5578 EPtot = -2131908.6279 BOND = 20520.8835 ANGLE = 54739.4768 DIHED = 76267.2208 1-4 NB = 25093.7008 1-4 EEL = 341028.1419 VDWAALS = 230741.7027 EELEC = -2880299.7543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 85014.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644343.4843 EKtot = 488669.3582 EPtot = -2133012.8426 BOND = 20429.7097 ANGLE = 54145.8443 DIHED = 76186.2825 1-4 NB = 25267.3578 1-4 EEL = 341548.3070 VDWAALS = 230971.2400 EELEC = -2881561.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 85015.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644345.6768 EKtot = 487484.8998 EPtot = -2131830.5766 BOND = 20373.6460 ANGLE = 54499.3523 DIHED = 76297.6738 1-4 NB = 25298.7119 1-4 EEL = 341326.2246 VDWAALS = 230090.0280 EELEC = -2879716.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 85016.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644343.7913 EKtot = 487426.6396 EPtot = -2131770.4309 BOND = 20562.5262 ANGLE = 54372.5816 DIHED = 76076.1321 1-4 NB = 25240.6738 1-4 EEL = 341418.5873 VDWAALS = 230481.6273 EELEC = -2879922.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 85017.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644348.1285 EKtot = 487889.6663 EPtot = -2132237.7947 BOND = 20409.5786 ANGLE = 54284.4751 DIHED = 76215.1928 1-4 NB = 25276.9675 1-4 EEL = 341628.8272 VDWAALS = 231139.4732 EELEC = -2881192.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 85018.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644348.9254 EKtot = 488167.6776 EPtot = -2132516.6030 BOND = 20429.0081 ANGLE = 54248.0235 DIHED = 76313.0982 1-4 NB = 25254.2498 1-4 EEL = 341599.8136 VDWAALS = 230570.6071 EELEC = -2880931.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 85019.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644346.5745 EKtot = 487681.7619 EPtot = -2132028.3364 BOND = 20329.6487 ANGLE = 54398.6729 DIHED = 76259.7214 1-4 NB = 25241.0261 1-4 EEL = 341298.3600 VDWAALS = 230369.7762 EELEC = -2879925.5416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 85020.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644347.2476 EKtot = 488646.0132 EPtot = -2132993.2608 BOND = 20681.9210 ANGLE = 54535.3196 DIHED = 76001.2590 1-4 NB = 25154.8786 1-4 EEL = 341212.9486 VDWAALS = 230725.6147 EELEC = -2881305.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 85021.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644343.2700 EKtot = 487436.2660 EPtot = -2131779.5360 BOND = 20523.0169 ANGLE = 54643.0137 DIHED = 76273.2759 1-4 NB = 25171.1492 1-4 EEL = 341148.7357 VDWAALS = 228565.4615 EELEC = -2878104.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 85022.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644342.6735 EKtot = 488977.9231 EPtot = -2133320.5966 BOND = 20512.1951 ANGLE = 54249.8138 DIHED = 76433.9757 1-4 NB = 25219.3038 1-4 EEL = 341180.0479 VDWAALS = 230391.7011 EELEC = -2881307.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 85023.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644344.6322 EKtot = 487067.6279 EPtot = -2131412.2600 BOND = 20415.0033 ANGLE = 54585.7742 DIHED = 76290.8592 1-4 NB = 25271.4748 1-4 EEL = 341160.0852 VDWAALS = 230620.7453 EELEC = -2879756.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 85024.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644340.8944 EKtot = 487684.0105 EPtot = -2132024.9049 BOND = 20491.8159 ANGLE = 54352.0404 DIHED = 76309.0335 1-4 NB = 25265.4271 1-4 EEL = 341310.3075 VDWAALS = 230555.2132 EELEC = -2880308.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 85025.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644349.0834 EKtot = 487812.8573 EPtot = -2132161.9407 BOND = 20456.9950 ANGLE = 54272.1794 DIHED = 76275.8176 1-4 NB = 25246.3752 1-4 EEL = 341311.3585 VDWAALS = 230841.0720 EELEC = -2880565.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 85026.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644343.4432 EKtot = 487955.5936 EPtot = -2132299.0368 BOND = 20641.7357 ANGLE = 54491.5160 DIHED = 76271.4069 1-4 NB = 25143.9753 1-4 EEL = 341408.8921 VDWAALS = 231414.1708 EELEC = -2881670.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 85027.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644344.5199 EKtot = 487504.1974 EPtot = -2131848.7173 BOND = 20516.9194 ANGLE = 54686.1069 DIHED = 76303.4407 1-4 NB = 25119.9845 1-4 EEL = 341137.4864 VDWAALS = 230512.9895 EELEC = -2880125.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 85028.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644340.5752 EKtot = 486834.2516 EPtot = -2131174.8268 BOND = 20543.9148 ANGLE = 54541.0599 DIHED = 76307.6239 1-4 NB = 25222.2236 1-4 EEL = 341140.8120 VDWAALS = 231062.3248 EELEC = -2879992.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 85029.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644342.8271 EKtot = 487407.5168 EPtot = -2131750.3439 BOND = 20376.9200 ANGLE = 54419.9453 DIHED = 76214.2309 1-4 NB = 25244.1389 1-4 EEL = 341276.2840 VDWAALS = 230853.0874 EELEC = -2880134.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 85030.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644344.5580 EKtot = 488069.0838 EPtot = -2132413.6418 BOND = 20494.7264 ANGLE = 54334.3974 DIHED = 76375.1259 1-4 NB = 25293.3525 1-4 EEL = 341195.7113 VDWAALS = 229957.5193 EELEC = -2880064.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 85031.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644343.3051 EKtot = 487692.1882 EPtot = -2132035.4934 BOND = 20266.7389 ANGLE = 54351.4164 DIHED = 76221.6908 1-4 NB = 25238.6191 1-4 EEL = 341178.7762 VDWAALS = 229431.3344 EELEC = -2878724.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 85032.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644344.4236 EKtot = 487813.8400 EPtot = -2132158.2636 BOND = 20433.9172 ANGLE = 54289.6907 DIHED = 76138.1854 1-4 NB = 25215.9127 1-4 EEL = 341410.6224 VDWAALS = 230203.1489 EELEC = -2879849.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 85033.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644345.1590 EKtot = 488213.8519 EPtot = -2132559.0109 BOND = 20497.2809 ANGLE = 54097.5383 DIHED = 76232.4001 1-4 NB = 25138.0691 1-4 EEL = 341288.6268 VDWAALS = 228050.2096 EELEC = -2877863.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 85034.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644345.2873 EKtot = 487337.3516 EPtot = -2131682.6389 BOND = 20339.8244 ANGLE = 54418.6442 DIHED = 76304.0097 1-4 NB = 25229.0996 1-4 EEL = 341198.4318 VDWAALS = 230235.9182 EELEC = -2879408.5667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 85035.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644345.0295 EKtot = 487765.2594 EPtot = -2132110.2889 BOND = 20464.3536 ANGLE = 54268.0613 DIHED = 76297.9607 1-4 NB = 25156.3690 1-4 EEL = 341552.5153 VDWAALS = 231159.1915 EELEC = -2881008.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 85036.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644349.2177 EKtot = 488298.0726 EPtot = -2132647.2902 BOND = 20306.1553 ANGLE = 53949.9261 DIHED = 76258.1934 1-4 NB = 25230.9195 1-4 EEL = 341623.4339 VDWAALS = 231177.6000 EELEC = -2881193.5185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 85037.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644345.1925 EKtot = 487651.8791 EPtot = -2131997.0715 BOND = 20398.8335 ANGLE = 54494.1555 DIHED = 76218.5836 1-4 NB = 25173.9443 1-4 EEL = 341289.1018 VDWAALS = 229773.2044 EELEC = -2879344.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 85038.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644347.5155 EKtot = 488094.0071 EPtot = -2132441.5225 BOND = 20513.0735 ANGLE = 54228.1158 DIHED = 76250.6964 1-4 NB = 25152.1786 1-4 EEL = 341388.5411 VDWAALS = 229848.4468 EELEC = -2879822.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 85039.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644348.8748 EKtot = 488062.8927 EPtot = -2132411.7675 BOND = 20346.1852 ANGLE = 54248.4663 DIHED = 76113.9925 1-4 NB = 25325.8481 1-4 EEL = 341561.2533 VDWAALS = 231366.7522 EELEC = -2881374.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 85040.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644346.5950 EKtot = 487318.1324 EPtot = -2131664.7274 BOND = 20428.8451 ANGLE = 54317.2767 DIHED = 76346.2651 1-4 NB = 25358.8630 1-4 EEL = 341418.1563 VDWAALS = 231984.3974 EELEC = -2881518.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 85041.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644347.3934 EKtot = 488279.1971 EPtot = -2132626.5904 BOND = 20517.0828 ANGLE = 54308.4688 DIHED = 76040.3380 1-4 NB = 25125.1278 1-4 EEL = 341200.9359 VDWAALS = 230779.1631 EELEC = -2880597.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 85042.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644347.0224 EKtot = 488124.9419 EPtot = -2132471.9643 BOND = 20464.7803 ANGLE = 54173.1816 DIHED = 76112.2226 1-4 NB = 25268.6852 1-4 EEL = 341591.2908 VDWAALS = 230295.1937 EELEC = -2880377.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 85043.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644339.3033 EKtot = 487048.3320 EPtot = -2131387.6353 BOND = 20376.2035 ANGLE = 54479.9330 DIHED = 76378.7902 1-4 NB = 25197.8124 1-4 EEL = 341280.7209 VDWAALS = 229931.4357 EELEC = -2879032.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 85044.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644345.8537 EKtot = 487704.2224 EPtot = -2132050.0761 BOND = 20302.8306 ANGLE = 54153.7159 DIHED = 76256.4013 1-4 NB = 25314.7933 1-4 EEL = 341689.5889 VDWAALS = 230492.3859 EELEC = -2880259.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 85045.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644346.5636 EKtot = 488707.4845 EPtot = -2133054.0481 BOND = 20406.6626 ANGLE = 54334.6475 DIHED = 76411.8350 1-4 NB = 25154.4293 1-4 EEL = 341137.0232 VDWAALS = 231355.9974 EELEC = -2881854.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 85046.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644345.3422 EKtot = 487838.6463 EPtot = -2132183.9885 BOND = 20426.8222 ANGLE = 54262.6551 DIHED = 76119.0746 1-4 NB = 25241.9362 1-4 EEL = 341490.2900 VDWAALS = 230896.7894 EELEC = -2880621.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 85047.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644347.4863 EKtot = 487279.4353 EPtot = -2131626.9216 BOND = 20532.3460 ANGLE = 54373.1536 DIHED = 76340.7076 1-4 NB = 25226.8645 1-4 EEL = 341526.5797 VDWAALS = 230638.1668 EELEC = -2880264.7399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 85048.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644339.5710 EKtot = 487149.9518 EPtot = -2131489.5228 BOND = 20446.4321 ANGLE = 54414.3610 DIHED = 76311.0462 1-4 NB = 25296.4724 1-4 EEL = 341528.0799 VDWAALS = 230023.3978 EELEC = -2879509.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 85049.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644347.8731 EKtot = 488633.5942 EPtot = -2132981.4674 BOND = 20605.8288 ANGLE = 53941.0299 DIHED = 76233.4738 1-4 NB = 25157.9622 1-4 EEL = 341401.2027 VDWAALS = 230521.7992 EELEC = -2880842.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 85050.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644347.0408 EKtot = 488689.5518 EPtot = -2133036.5926 BOND = 20420.9656 ANGLE = 53895.2440 DIHED = 76281.2189 1-4 NB = 25220.3141 1-4 EEL = 341384.1123 VDWAALS = 230673.9002 EELEC = -2880912.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 85051.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644344.1217 EKtot = 487470.7353 EPtot = -2131814.8570 BOND = 20534.1178 ANGLE = 53967.9238 DIHED = 76397.0032 1-4 NB = 25228.4137 1-4 EEL = 341439.2579 VDWAALS = 231190.3939 EELEC = -2880571.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 85052.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644348.2651 EKtot = 488507.9406 EPtot = -2132856.2057 BOND = 20309.4396 ANGLE = 54125.7384 DIHED = 76100.7635 1-4 NB = 25210.4196 1-4 EEL = 341432.4518 VDWAALS = 230831.9513 EELEC = -2880866.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 85053.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644347.8299 EKtot = 488071.7219 EPtot = -2132419.5518 BOND = 20330.1610 ANGLE = 54208.5550 DIHED = 76168.5129 1-4 NB = 25192.7389 1-4 EEL = 341327.6268 VDWAALS = 230825.2019 EELEC = -2880472.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 85054.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644347.1068 EKtot = 487212.9760 EPtot = -2131560.0828 BOND = 20573.7123 ANGLE = 54161.9393 DIHED = 76286.6810 1-4 NB = 25155.8173 1-4 EEL = 341453.9949 VDWAALS = 231236.5165 EELEC = -2880428.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 85055.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644349.0814 EKtot = 487741.2427 EPtot = -2132090.3241 BOND = 20616.2231 ANGLE = 53854.4479 DIHED = 76389.8677 1-4 NB = 25161.1983 1-4 EEL = 341348.2622 VDWAALS = 229819.3810 EELEC = -2879279.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 85056.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644346.6424 EKtot = 488291.3593 EPtot = -2132638.0017 BOND = 20556.1313 ANGLE = 54688.9207 DIHED = 76292.5589 1-4 NB = 25049.2639 1-4 EEL = 341030.6116 VDWAALS = 230669.8299 EELEC = -2880925.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 85057.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644346.5664 EKtot = 488274.3043 EPtot = -2132620.8707 BOND = 20341.0671 ANGLE = 54628.2858 DIHED = 76293.2017 1-4 NB = 25188.0002 1-4 EEL = 341431.7821 VDWAALS = 232202.1153 EELEC = -2882705.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 85058.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644347.3607 EKtot = 487996.2322 EPtot = -2132343.5929 BOND = 20436.5281 ANGLE = 54291.1086 DIHED = 76242.6374 1-4 NB = 25229.6999 1-4 EEL = 341453.3248 VDWAALS = 231362.1962 EELEC = -2881359.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 85059.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644343.5329 EKtot = 488565.8872 EPtot = -2132909.4201 BOND = 20443.0108 ANGLE = 54237.5501 DIHED = 76329.6159 1-4 NB = 25339.3021 1-4 EEL = 341532.1304 VDWAALS = 231894.0496 EELEC = -2882685.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 85060.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644343.7235 EKtot = 487495.0488 EPtot = -2131838.7722 BOND = 20655.4919 ANGLE = 54105.9684 DIHED = 76237.5715 1-4 NB = 25259.2098 1-4 EEL = 341263.7011 VDWAALS = 230839.1515 EELEC = -2880199.8664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 85061.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644345.7218 EKtot = 488186.5128 EPtot = -2132532.2346 BOND = 20316.0761 ANGLE = 54644.9607 DIHED = 76253.4484 1-4 NB = 25287.7718 1-4 EEL = 341268.2543 VDWAALS = 229972.2095 EELEC = -2880274.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 85062.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644347.1899 EKtot = 487603.4106 EPtot = -2131950.6005 BOND = 20375.7481 ANGLE = 54437.5816 DIHED = 76223.9385 1-4 NB = 25308.6830 1-4 EEL = 341242.4518 VDWAALS = 229640.9002 EELEC = -2879179.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 85063.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644347.1640 EKtot = 487911.9489 EPtot = -2132259.1129 BOND = 20347.1553 ANGLE = 54356.6686 DIHED = 76102.7002 1-4 NB = 25255.7935 1-4 EEL = 341261.3894 VDWAALS = 229888.4841 EELEC = -2879471.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 85064.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644347.3299 EKtot = 487035.5682 EPtot = -2131382.8981 BOND = 20464.9442 ANGLE = 54633.4843 DIHED = 76152.3650 1-4 NB = 25306.8258 1-4 EEL = 341213.0605 VDWAALS = 229580.1344 EELEC = -2878733.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 85065.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644350.8605 EKtot = 488296.1547 EPtot = -2132647.0152 BOND = 20661.8696 ANGLE = 54264.8073 DIHED = 76280.9457 1-4 NB = 25304.2188 1-4 EEL = 341476.0071 VDWAALS = 230227.9789 EELEC = -2880862.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 85066.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644342.9200 EKtot = 488323.8626 EPtot = -2132666.7825 BOND = 20391.2137 ANGLE = 54065.9442 DIHED = 76295.1257 1-4 NB = 25322.7029 1-4 EEL = 341166.7756 VDWAALS = 230487.1351 EELEC = -2880395.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 85067.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644342.8935 EKtot = 488525.4046 EPtot = -2132868.2981 BOND = 20538.8930 ANGLE = 54374.5492 DIHED = 76128.7805 1-4 NB = 25184.7482 1-4 EEL = 341359.5087 VDWAALS = 231395.4074 EELEC = -2881850.1852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 85068.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644342.5443 EKtot = 487643.8807 EPtot = -2131986.4249 BOND = 20447.0960 ANGLE = 54193.9470 DIHED = 76287.9455 1-4 NB = 25343.4448 1-4 EEL = 341329.3010 VDWAALS = 230262.4433 EELEC = -2879850.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 85069.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644343.1000 EKtot = 487706.3105 EPtot = -2132049.4105 BOND = 20471.3131 ANGLE = 54332.5218 DIHED = 76317.6601 1-4 NB = 25173.5233 1-4 EEL = 341506.5308 VDWAALS = 229998.8622 EELEC = -2879849.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 85070.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644341.4066 EKtot = 487967.9317 EPtot = -2132309.3382 BOND = 20499.7543 ANGLE = 54351.4227 DIHED = 76310.5112 1-4 NB = 25254.2608 1-4 EEL = 341226.4626 VDWAALS = 231569.3623 EELEC = -2881521.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 85071.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644347.6774 EKtot = 488241.8105 EPtot = -2132589.4879 BOND = 20295.9259 ANGLE = 54100.7054 DIHED = 76259.8996 1-4 NB = 25331.2460 1-4 EEL = 341532.3740 VDWAALS = 230037.2779 EELEC = -2880146.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 85072.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644339.7757 EKtot = 487693.4531 EPtot = -2132033.2288 BOND = 20496.0867 ANGLE = 54309.0884 DIHED = 76471.6624 1-4 NB = 25219.0260 1-4 EEL = 341212.1357 VDWAALS = 231048.3192 EELEC = -2880789.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 85073.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644344.9491 EKtot = 488456.6298 EPtot = -2132801.5789 BOND = 20356.1409 ANGLE = 54232.9426 DIHED = 76316.4219 1-4 NB = 25306.2838 1-4 EEL = 341244.0946 VDWAALS = 231169.7970 EELEC = -2881427.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 85074.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644341.0968 EKtot = 487636.3524 EPtot = -2131977.4492 BOND = 20441.9970 ANGLE = 54334.1035 DIHED = 76415.7683 1-4 NB = 25232.6469 1-4 EEL = 341330.8728 VDWAALS = 230492.3818 EELEC = -2880225.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 85075.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644346.7917 EKtot = 488625.4607 EPtot = -2132972.2524 BOND = 20367.5939 ANGLE = 54011.3811 DIHED = 76212.2793 1-4 NB = 25276.7371 1-4 EEL = 341801.2576 VDWAALS = 228464.1946 EELEC = -2879105.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 85076.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644343.3975 EKtot = 487403.3263 EPtot = -2131746.7237 BOND = 20438.7077 ANGLE = 54030.4845 DIHED = 76175.9113 1-4 NB = 25325.6762 1-4 EEL = 341476.7749 VDWAALS = 230305.6639 EELEC = -2879499.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 85077.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644340.9137 EKtot = 487760.9242 EPtot = -2132101.8379 BOND = 20636.9745 ANGLE = 53933.5559 DIHED = 76196.7664 1-4 NB = 25293.7193 1-4 EEL = 341399.5645 VDWAALS = 230947.3446 EELEC = -2880509.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 85078.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644343.7164 EKtot = 487161.4404 EPtot = -2131505.1568 BOND = 20446.3273 ANGLE = 54310.2864 DIHED = 76416.3363 1-4 NB = 25236.2583 1-4 EEL = 341388.5785 VDWAALS = 229533.3731 EELEC = -2878836.3167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 85079.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644343.3887 EKtot = 488104.7161 EPtot = -2132448.1048 BOND = 20281.4110 ANGLE = 54367.0885 DIHED = 76265.6082 1-4 NB = 25274.2570 1-4 EEL = 341367.9336 VDWAALS = 230127.0399 EELEC = -2880131.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 85080.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644345.9534 EKtot = 487865.7399 EPtot = -2132211.6933 BOND = 20492.3952 ANGLE = 54558.4340 DIHED = 76431.7996 1-4 NB = 25236.0865 1-4 EEL = 341360.2590 VDWAALS = 230250.4694 EELEC = -2880541.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 85081.000 TEMP(K) = 318.00 PRESS = 0.0 Etot = -1644340.3102 EKtot = 486461.3133 EPtot = -2130801.6235 BOND = 20493.6410 ANGLE = 54297.4245 DIHED = 76278.1479 1-4 NB = 25299.7317 1-4 EEL = 341571.1205 VDWAALS = 229312.5574 EELEC = -2878054.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 85082.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644337.7019 EKtot = 487588.2199 EPtot = -2131925.9218 BOND = 20461.8181 ANGLE = 54479.7505 DIHED = 76201.0917 1-4 NB = 25287.6327 1-4 EEL = 341198.4723 VDWAALS = 229891.4680 EELEC = -2879446.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 85083.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644346.7996 EKtot = 488195.7837 EPtot = -2132542.5833 BOND = 20272.8102 ANGLE = 54029.2356 DIHED = 76164.1775 1-4 NB = 25459.6134 1-4 EEL = 341526.8207 VDWAALS = 230896.9396 EELEC = -2880892.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 85084.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644346.7438 EKtot = 488044.4696 EPtot = -2132391.2134 BOND = 20442.2322 ANGLE = 54275.6248 DIHED = 76353.4673 1-4 NB = 25278.1587 1-4 EEL = 341492.4457 VDWAALS = 230003.0063 EELEC = -2880236.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 85085.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644347.3025 EKtot = 487406.7684 EPtot = -2131754.0709 BOND = 20367.0931 ANGLE = 54477.4192 DIHED = 76326.0332 1-4 NB = 25319.3838 1-4 EEL = 341500.6300 VDWAALS = 230889.5193 EELEC = -2880634.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 85086.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644349.3955 EKtot = 487966.5035 EPtot = -2132315.8991 BOND = 20386.6113 ANGLE = 53990.8365 DIHED = 76328.2769 1-4 NB = 25271.4409 1-4 EEL = 341497.3043 VDWAALS = 230183.6817 EELEC = -2879974.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 85087.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644345.3007 EKtot = 487826.5213 EPtot = -2132171.8219 BOND = 20425.6895 ANGLE = 54171.7313 DIHED = 76302.4668 1-4 NB = 25299.0189 1-4 EEL = 341581.6958 VDWAALS = 231171.7567 EELEC = -2881124.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 85088.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644345.2891 EKtot = 488239.9304 EPtot = -2132585.2194 BOND = 20477.1887 ANGLE = 54072.3781 DIHED = 76282.2447 1-4 NB = 25262.2110 1-4 EEL = 341583.9785 VDWAALS = 230125.8576 EELEC = -2880389.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 85089.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644347.6953 EKtot = 488169.4307 EPtot = -2132517.1260 BOND = 20320.8303 ANGLE = 54138.0461 DIHED = 76389.4756 1-4 NB = 25246.4516 1-4 EEL = 341460.8880 VDWAALS = 231166.4385 EELEC = -2881239.2561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 85090.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644343.2470 EKtot = 487897.6427 EPtot = -2132240.8896 BOND = 20489.5326 ANGLE = 54535.3462 DIHED = 76166.7174 1-4 NB = 25261.8639 1-4 EEL = 341454.7229 VDWAALS = 230464.9076 EELEC = -2880613.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 85091.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644344.1531 EKtot = 487335.5280 EPtot = -2131679.6811 BOND = 20386.1572 ANGLE = 54340.4582 DIHED = 76361.6776 1-4 NB = 25258.2780 1-4 EEL = 341628.8537 VDWAALS = 230785.4741 EELEC = -2880440.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 85092.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644342.4348 EKtot = 488922.5542 EPtot = -2133264.9890 BOND = 20185.1049 ANGLE = 54205.8419 DIHED = 76310.8361 1-4 NB = 25278.1419 1-4 EEL = 341524.9824 VDWAALS = 230833.7624 EELEC = -2881603.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 85093.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644342.3588 EKtot = 487201.0327 EPtot = -2131543.3915 BOND = 20209.8444 ANGLE = 54241.4214 DIHED = 76255.4649 1-4 NB = 25381.3600 1-4 EEL = 341502.6528 VDWAALS = 230226.0804 EELEC = -2879360.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 85094.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644336.0523 EKtot = 487680.8554 EPtot = -2132016.9077 BOND = 20475.2297 ANGLE = 54654.7333 DIHED = 76196.9324 1-4 NB = 25171.5344 1-4 EEL = 341572.8741 VDWAALS = 230734.1381 EELEC = -2880822.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 85095.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644335.4989 EKtot = 488216.7044 EPtot = -2132552.2032 BOND = 20610.7133 ANGLE = 54334.2735 DIHED = 76428.8740 1-4 NB = 25222.3738 1-4 EEL = 341345.4036 VDWAALS = 232027.1541 EELEC = -2882520.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 85096.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644338.4960 EKtot = 487264.7856 EPtot = -2131603.2816 BOND = 20707.9222 ANGLE = 54492.7036 DIHED = 76307.6038 1-4 NB = 25188.4848 1-4 EEL = 341163.7098 VDWAALS = 230095.7721 EELEC = -2879559.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 85097.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644340.9254 EKtot = 487776.4844 EPtot = -2132117.4098 BOND = 20472.5115 ANGLE = 54401.8107 DIHED = 76236.4294 1-4 NB = 25270.3188 1-4 EEL = 341415.2273 VDWAALS = 229198.4492 EELEC = -2879112.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 85098.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644344.9538 EKtot = 487435.6585 EPtot = -2131780.6123 BOND = 20226.6286 ANGLE = 54568.9038 DIHED = 76188.8784 1-4 NB = 25308.1247 1-4 EEL = 341809.4866 VDWAALS = 231317.5844 EELEC = -2881200.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 85099.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644343.2707 EKtot = 487984.1709 EPtot = -2132327.4417 BOND = 20493.1379 ANGLE = 54462.5600 DIHED = 76169.3455 1-4 NB = 25313.7529 1-4 EEL = 341683.1362 VDWAALS = 228889.1947 EELEC = -2879338.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 85100.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644345.1638 EKtot = 488580.8272 EPtot = -2132925.9911 BOND = 20539.1787 ANGLE = 54492.9994 DIHED = 76317.8582 1-4 NB = 25310.5887 1-4 EEL = 341593.7292 VDWAALS = 232298.4608 EELEC = -2883478.8061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 85101.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644342.3242 EKtot = 487426.1560 EPtot = -2131768.4802 BOND = 20162.0500 ANGLE = 54571.0553 DIHED = 76347.1415 1-4 NB = 25201.4279 1-4 EEL = 341385.9500 VDWAALS = 230508.6482 EELEC = -2879944.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 85102.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644339.9597 EKtot = 488181.0249 EPtot = -2132520.9846 BOND = 20554.3355 ANGLE = 54401.3476 DIHED = 76208.3514 1-4 NB = 25360.9025 1-4 EEL = 341589.2064 VDWAALS = 230515.1812 EELEC = -2881150.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 85103.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644344.5337 EKtot = 487607.9236 EPtot = -2131952.4573 BOND = 20538.9036 ANGLE = 54414.1762 DIHED = 76292.9017 1-4 NB = 25267.2356 1-4 EEL = 341435.0432 VDWAALS = 230644.4760 EELEC = -2880545.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 85104.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644346.6177 EKtot = 488188.1993 EPtot = -2132534.8171 BOND = 20377.7996 ANGLE = 54384.5921 DIHED = 76246.2988 1-4 NB = 25187.4797 1-4 EEL = 341626.7308 VDWAALS = 229616.6333 EELEC = -2879974.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 85105.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644344.0702 EKtot = 487920.2977 EPtot = -2132264.3679 BOND = 20333.4870 ANGLE = 54101.1328 DIHED = 76397.1368 1-4 NB = 25468.4166 1-4 EEL = 341673.9613 VDWAALS = 229544.7026 EELEC = -2879783.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 85106.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644341.0032 EKtot = 488286.1046 EPtot = -2132627.1079 BOND = 20342.3735 ANGLE = 54244.6869 DIHED = 76285.1274 1-4 NB = 25285.2117 1-4 EEL = 341545.1445 VDWAALS = 231062.2930 EELEC = -2881391.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 85107.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644339.8632 EKtot = 487819.6570 EPtot = -2132159.5202 BOND = 20611.3635 ANGLE = 54076.3443 DIHED = 76370.7727 1-4 NB = 25190.8647 1-4 EEL = 341376.6454 VDWAALS = 230158.9356 EELEC = -2879944.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 85108.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644339.1555 EKtot = 488498.7103 EPtot = -2132837.8658 BOND = 20466.2779 ANGLE = 54191.6664 DIHED = 76224.2803 1-4 NB = 25245.3801 1-4 EEL = 341529.9853 VDWAALS = 230863.1895 EELEC = -2881358.6454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 85109.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644340.9190 EKtot = 487737.4577 EPtot = -2132078.3767 BOND = 20414.7725 ANGLE = 54251.0422 DIHED = 76209.7808 1-4 NB = 25270.4092 1-4 EEL = 341205.6136 VDWAALS = 230465.7156 EELEC = -2879895.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 85110.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644338.4683 EKtot = 487642.9713 EPtot = -2131981.4397 BOND = 20678.2946 ANGLE = 54226.5469 DIHED = 76230.4201 1-4 NB = 25181.6988 1-4 EEL = 341444.3077 VDWAALS = 231953.5303 EELEC = -2881696.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 85111.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644343.4412 EKtot = 487346.7863 EPtot = -2131690.2275 BOND = 20293.2512 ANGLE = 54720.8811 DIHED = 76274.1232 1-4 NB = 25186.7437 1-4 EEL = 341412.8766 VDWAALS = 230629.3161 EELEC = -2880207.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 85112.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644345.8644 EKtot = 487935.2199 EPtot = -2132281.0843 BOND = 20255.3089 ANGLE = 54254.6031 DIHED = 76453.7936 1-4 NB = 25273.2845 1-4 EEL = 341018.5351 VDWAALS = 230497.5848 EELEC = -2880034.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 85113.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644346.0510 EKtot = 488514.8870 EPtot = -2132860.9381 BOND = 20522.6422 ANGLE = 53933.5709 DIHED = 76156.4979 1-4 NB = 25276.6069 1-4 EEL = 341495.1948 VDWAALS = 230644.0719 EELEC = -2880889.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 85114.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644343.8762 EKtot = 488105.6921 EPtot = -2132449.5683 BOND = 20364.0035 ANGLE = 54271.3798 DIHED = 76398.3831 1-4 NB = 25404.4985 1-4 EEL = 341547.9599 VDWAALS = 230683.7426 EELEC = -2881119.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 85115.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644343.5411 EKtot = 487430.1883 EPtot = -2131773.7294 BOND = 20691.8850 ANGLE = 54153.3259 DIHED = 76231.4252 1-4 NB = 25181.2821 1-4 EEL = 341312.0382 VDWAALS = 231602.0139 EELEC = -2880945.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 85116.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644347.7551 EKtot = 487646.6018 EPtot = -2131994.3570 BOND = 20479.0044 ANGLE = 54374.2067 DIHED = 76407.7497 1-4 NB = 25239.4842 1-4 EEL = 341315.7652 VDWAALS = 231327.5786 EELEC = -2881138.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 85117.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644343.3733 EKtot = 487758.5230 EPtot = -2132101.8963 BOND = 20812.4407 ANGLE = 54130.4779 DIHED = 76245.0425 1-4 NB = 25270.3940 1-4 EEL = 340991.1413 VDWAALS = 231250.0408 EELEC = -2880801.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 85118.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644338.9224 EKtot = 487494.4415 EPtot = -2131833.3640 BOND = 20325.2664 ANGLE = 54338.1345 DIHED = 76354.1017 1-4 NB = 25379.7020 1-4 EEL = 341663.8316 VDWAALS = 231153.9470 EELEC = -2881048.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 85119.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644343.4541 EKtot = 488051.3001 EPtot = -2132394.7542 BOND = 20383.8133 ANGLE = 53870.9593 DIHED = 76388.9053 1-4 NB = 25228.6238 1-4 EEL = 341660.8386 VDWAALS = 230787.6841 EELEC = -2880715.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 85120.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644340.3732 EKtot = 487608.3750 EPtot = -2131948.7482 BOND = 20568.9190 ANGLE = 54304.9180 DIHED = 76524.0607 1-4 NB = 25265.2912 1-4 EEL = 341366.8406 VDWAALS = 231321.0465 EELEC = -2881299.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 85121.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644341.3296 EKtot = 487839.7091 EPtot = -2132181.0387 BOND = 20559.8927 ANGLE = 54069.7019 DIHED = 76514.4910 1-4 NB = 25250.1631 1-4 EEL = 341355.3840 VDWAALS = 230461.6691 EELEC = -2880392.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 85122.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644343.5027 EKtot = 488053.3713 EPtot = -2132396.8740 BOND = 20629.0993 ANGLE = 54269.2229 DIHED = 76268.0544 1-4 NB = 25150.5235 1-4 EEL = 341219.3080 VDWAALS = 231215.3106 EELEC = -2881148.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 85123.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644341.8360 EKtot = 487982.0118 EPtot = -2132323.8478 BOND = 20462.1063 ANGLE = 54697.9133 DIHED = 76403.3950 1-4 NB = 25382.3875 1-4 EEL = 341129.4075 VDWAALS = 231215.3470 EELEC = -2881614.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 85124.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644343.4031 EKtot = 487072.5753 EPtot = -2131415.9785 BOND = 20508.3085 ANGLE = 54202.2833 DIHED = 76263.3224 1-4 NB = 25326.4032 1-4 EEL = 341226.4472 VDWAALS = 230476.4418 EELEC = -2879419.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 85125.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644347.5964 EKtot = 487628.9636 EPtot = -2131976.5600 BOND = 20466.6347 ANGLE = 53993.9164 DIHED = 76177.9488 1-4 NB = 25300.0521 1-4 EEL = 341567.1513 VDWAALS = 230207.2384 EELEC = -2879689.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 85126.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644343.4871 EKtot = 488551.0006 EPtot = -2132894.4877 BOND = 20463.5234 ANGLE = 54533.6065 DIHED = 76320.8127 1-4 NB = 25195.4129 1-4 EEL = 341290.6506 VDWAALS = 231084.1245 EELEC = -2881782.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 85127.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644343.0027 EKtot = 488159.9855 EPtot = -2132502.9881 BOND = 20333.5294 ANGLE = 54065.9848 DIHED = 76315.4385 1-4 NB = 25201.7245 1-4 EEL = 341408.6686 VDWAALS = 232023.0534 EELEC = -2881851.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 85128.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644340.8613 EKtot = 488097.3566 EPtot = -2132438.2180 BOND = 20464.4923 ANGLE = 54201.2998 DIHED = 76292.0438 1-4 NB = 25270.3065 1-4 EEL = 341323.3488 VDWAALS = 230731.1279 EELEC = -2880720.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 85129.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644336.3969 EKtot = 487405.3251 EPtot = -2131741.7219 BOND = 20511.4415 ANGLE = 54145.0640 DIHED = 76076.7169 1-4 NB = 25227.3495 1-4 EEL = 341222.6885 VDWAALS = 230354.7837 EELEC = -2879279.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 85130.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644340.6369 EKtot = 487950.4904 EPtot = -2132291.1273 BOND = 20370.4795 ANGLE = 54034.8585 DIHED = 76229.7307 1-4 NB = 25224.6342 1-4 EEL = 341334.1898 VDWAALS = 230534.2538 EELEC = -2880019.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 85131.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644339.2230 EKtot = 488111.4152 EPtot = -2132450.6382 BOND = 20349.5910 ANGLE = 54244.6901 DIHED = 76096.3748 1-4 NB = 25171.8119 1-4 EEL = 340966.3102 VDWAALS = 230662.8839 EELEC = -2879942.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 85132.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644342.8642 EKtot = 488231.2089 EPtot = -2132574.0730 BOND = 20244.2534 ANGLE = 54137.2335 DIHED = 76201.0930 1-4 NB = 25198.3322 1-4 EEL = 341262.2887 VDWAALS = 231289.5952 EELEC = -2880906.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 85133.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644339.9967 EKtot = 488320.8306 EPtot = -2132660.8273 BOND = 20287.1708 ANGLE = 54310.1254 DIHED = 76072.2204 1-4 NB = 25174.8405 1-4 EEL = 341503.6823 VDWAALS = 231603.8198 EELEC = -2881612.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 85134.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644340.1139 EKtot = 487818.8935 EPtot = -2132159.0074 BOND = 20325.8702 ANGLE = 54133.2949 DIHED = 76189.3098 1-4 NB = 25270.4500 1-4 EEL = 341470.5445 VDWAALS = 231310.3021 EELEC = -2880858.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 85135.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644336.4577 EKtot = 486579.2160 EPtot = -2130915.6736 BOND = 20441.0208 ANGLE = 54488.9324 DIHED = 76140.1109 1-4 NB = 25236.0124 1-4 EEL = 341464.7036 VDWAALS = 231741.7500 EELEC = -2880428.2037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 85136.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644341.4840 EKtot = 487737.5479 EPtot = -2132079.0319 BOND = 20482.2505 ANGLE = 53906.9692 DIHED = 76279.6998 1-4 NB = 25298.0085 1-4 EEL = 341425.1881 VDWAALS = 231006.3116 EELEC = -2880477.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 85137.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644340.5196 EKtot = 488198.9299 EPtot = -2132539.4495 BOND = 20500.5317 ANGLE = 54226.3974 DIHED = 76361.2990 1-4 NB = 25259.9682 1-4 EEL = 341399.6136 VDWAALS = 231095.4916 EELEC = -2881382.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 85138.000 TEMP(K) = 319.75 PRESS = 0.0 Etot = -1644343.0768 EKtot = 489136.9045 EPtot = -2133479.9812 BOND = 20324.4881 ANGLE = 54082.4016 DIHED = 76397.4530 1-4 NB = 25334.9638 1-4 EEL = 341510.1514 VDWAALS = 230525.0849 EELEC = -2881654.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 85139.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644333.1944 EKtot = 487023.3788 EPtot = -2131356.5732 BOND = 20406.9090 ANGLE = 54015.6301 DIHED = 76309.4763 1-4 NB = 25223.8832 1-4 EEL = 341302.1432 VDWAALS = 231347.5158 EELEC = -2879962.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 85140.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644336.6376 EKtot = 488044.1486 EPtot = -2132380.7862 BOND = 20348.1695 ANGLE = 54191.9143 DIHED = 76075.4886 1-4 NB = 25161.5370 1-4 EEL = 341258.7289 VDWAALS = 230423.7921 EELEC = -2879840.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 85141.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644337.5026 EKtot = 487590.6515 EPtot = -2131928.1541 BOND = 20297.8530 ANGLE = 54490.1830 DIHED = 76169.9389 1-4 NB = 25326.8909 1-4 EEL = 341383.6923 VDWAALS = 230108.0011 EELEC = -2879704.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 85142.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644336.6678 EKtot = 487463.0213 EPtot = -2131799.6892 BOND = 20636.4601 ANGLE = 54272.8582 DIHED = 76520.4088 1-4 NB = 25165.6846 1-4 EEL = 341203.2383 VDWAALS = 231258.2012 EELEC = -2880856.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 85143.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644340.4556 EKtot = 487628.6601 EPtot = -2131969.1158 BOND = 20599.2357 ANGLE = 54049.2289 DIHED = 76334.1735 1-4 NB = 25314.2275 1-4 EEL = 341357.5168 VDWAALS = 230379.8972 EELEC = -2880003.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 85144.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644346.2829 EKtot = 486924.2336 EPtot = -2131270.5166 BOND = 20676.8039 ANGLE = 54174.3546 DIHED = 76193.9913 1-4 NB = 25161.0196 1-4 EEL = 341197.3030 VDWAALS = 230466.6665 EELEC = -2879140.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 85145.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644344.3582 EKtot = 487592.3176 EPtot = -2131936.6758 BOND = 20442.5254 ANGLE = 54439.2111 DIHED = 76223.8111 1-4 NB = 25294.8129 1-4 EEL = 341200.6719 VDWAALS = 230447.0956 EELEC = -2879984.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 85146.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644343.7799 EKtot = 486969.4365 EPtot = -2131313.2164 BOND = 20449.3618 ANGLE = 54520.2486 DIHED = 76383.0169 1-4 NB = 25215.7473 1-4 EEL = 341248.7997 VDWAALS = 230033.0909 EELEC = -2879163.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 85147.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644343.3840 EKtot = 487592.7868 EPtot = -2131936.1708 BOND = 20399.7177 ANGLE = 54388.7042 DIHED = 76331.2725 1-4 NB = 25387.1587 1-4 EEL = 341519.3487 VDWAALS = 231002.9463 EELEC = -2880965.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 85148.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644343.4326 EKtot = 487884.5301 EPtot = -2132227.9627 BOND = 20345.9255 ANGLE = 54351.9156 DIHED = 76244.5969 1-4 NB = 25388.5224 1-4 EEL = 341181.7566 VDWAALS = 230747.7772 EELEC = -2880488.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 85149.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644339.9230 EKtot = 487386.2086 EPtot = -2131726.1316 BOND = 20569.7872 ANGLE = 54240.3451 DIHED = 76407.6249 1-4 NB = 25266.2118 1-4 EEL = 341368.6614 VDWAALS = 230984.1700 EELEC = -2880562.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 85150.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644346.5838 EKtot = 488299.1704 EPtot = -2132645.7542 BOND = 20280.8268 ANGLE = 54560.4294 DIHED = 76392.0296 1-4 NB = 25305.0069 1-4 EEL = 341275.9758 VDWAALS = 230514.2791 EELEC = -2880974.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 85151.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644337.1076 EKtot = 488073.4063 EPtot = -2132410.5139 BOND = 20334.1745 ANGLE = 54646.4468 DIHED = 76241.1019 1-4 NB = 25316.5682 1-4 EEL = 341363.4702 VDWAALS = 231389.8396 EELEC = -2881702.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 85152.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644338.5542 EKtot = 487997.2628 EPtot = -2132335.8170 BOND = 20430.6730 ANGLE = 54385.0631 DIHED = 76158.9097 1-4 NB = 25153.7105 1-4 EEL = 341155.8934 VDWAALS = 228556.5892 EELEC = -2878176.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 85153.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644342.0076 EKtot = 488102.1900 EPtot = -2132444.1976 BOND = 20405.9127 ANGLE = 54438.9493 DIHED = 76269.1047 1-4 NB = 25248.1912 1-4 EEL = 341368.8239 VDWAALS = 230864.8911 EELEC = -2881040.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 85154.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644336.6085 EKtot = 487506.9011 EPtot = -2131843.5096 BOND = 20599.0852 ANGLE = 54708.9562 DIHED = 76246.1290 1-4 NB = 25137.1926 1-4 EEL = 341290.6904 VDWAALS = 230387.7530 EELEC = -2880213.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 85155.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644344.1952 EKtot = 488503.7234 EPtot = -2132847.9186 BOND = 20253.9050 ANGLE = 54281.3855 DIHED = 76443.2677 1-4 NB = 25229.3276 1-4 EEL = 341241.7152 VDWAALS = 230324.6941 EELEC = -2880622.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 85156.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644342.6172 EKtot = 487937.0985 EPtot = -2132279.7156 BOND = 20561.0368 ANGLE = 54100.0925 DIHED = 76129.7439 1-4 NB = 25243.5719 1-4 EEL = 341307.2906 VDWAALS = 230994.2264 EELEC = -2880615.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 85157.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644346.2458 EKtot = 487588.3438 EPtot = -2131934.5896 BOND = 20495.7084 ANGLE = 54165.6729 DIHED = 76214.5706 1-4 NB = 25218.3344 1-4 EEL = 341366.9845 VDWAALS = 230558.0086 EELEC = -2879953.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 85158.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644344.9266 EKtot = 488903.6187 EPtot = -2133248.5454 BOND = 20311.5974 ANGLE = 54229.5958 DIHED = 76075.1643 1-4 NB = 25267.9063 1-4 EEL = 341599.7087 VDWAALS = 230989.2032 EELEC = -2881721.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 85159.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644340.2583 EKtot = 488127.0807 EPtot = -2132467.3390 BOND = 20421.8685 ANGLE = 54357.9705 DIHED = 76215.6272 1-4 NB = 25315.0750 1-4 EEL = 341063.3815 VDWAALS = 230327.3963 EELEC = -2880168.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 85160.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644342.8232 EKtot = 487788.6923 EPtot = -2132131.5155 BOND = 20397.8082 ANGLE = 54368.6199 DIHED = 76140.6192 1-4 NB = 25307.0680 1-4 EEL = 341770.3269 VDWAALS = 231906.5702 EELEC = -2882022.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 85161.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644341.8259 EKtot = 488435.8234 EPtot = -2132777.6493 BOND = 20591.1695 ANGLE = 54173.6047 DIHED = 76156.1275 1-4 NB = 25280.8158 1-4 EEL = 341302.2286 VDWAALS = 231584.9346 EELEC = -2881866.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 85162.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644344.0456 EKtot = 488105.1178 EPtot = -2132449.1634 BOND = 20360.1177 ANGLE = 54380.7370 DIHED = 76267.1093 1-4 NB = 25172.1270 1-4 EEL = 341187.6473 VDWAALS = 231009.2951 EELEC = -2880826.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 85163.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644336.2504 EKtot = 487607.2551 EPtot = -2131943.5055 BOND = 20396.1631 ANGLE = 54511.2333 DIHED = 76250.6710 1-4 NB = 25315.9305 1-4 EEL = 341069.7335 VDWAALS = 230453.1691 EELEC = -2879940.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 85164.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644338.3296 EKtot = 486943.8578 EPtot = -2131282.1874 BOND = 20423.7457 ANGLE = 54403.5199 DIHED = 76202.9068 1-4 NB = 25158.0833 1-4 EEL = 341364.1917 VDWAALS = 231015.2447 EELEC = -2879849.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 85165.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644338.4517 EKtot = 487974.1225 EPtot = -2132312.5742 BOND = 20454.9384 ANGLE = 54148.4952 DIHED = 76268.5297 1-4 NB = 25283.7699 1-4 EEL = 341297.5374 VDWAALS = 232406.5487 EELEC = -2882172.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 85166.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644335.8892 EKtot = 487784.3138 EPtot = -2132120.2030 BOND = 20560.4630 ANGLE = 54148.9656 DIHED = 76236.6483 1-4 NB = 25201.9836 1-4 EEL = 341402.0689 VDWAALS = 230194.0007 EELEC = -2879864.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 85167.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644341.4842 EKtot = 488120.4856 EPtot = -2132461.9697 BOND = 20504.4409 ANGLE = 54149.6614 DIHED = 76297.9954 1-4 NB = 25192.7701 1-4 EEL = 341197.2505 VDWAALS = 229853.1137 EELEC = -2879657.2017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 85168.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644341.1732 EKtot = 487455.9306 EPtot = -2131797.1038 BOND = 20413.7385 ANGLE = 54414.8002 DIHED = 76294.9275 1-4 NB = 25271.3143 1-4 EEL = 341367.1058 VDWAALS = 231092.7120 EELEC = -2880651.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 85169.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644342.2311 EKtot = 488010.9175 EPtot = -2132353.1486 BOND = 20725.7918 ANGLE = 54209.9403 DIHED = 76264.3959 1-4 NB = 25240.8869 1-4 EEL = 341192.7753 VDWAALS = 230536.4724 EELEC = -2880523.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 85170.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644341.4962 EKtot = 487475.6617 EPtot = -2131817.1579 BOND = 20562.6709 ANGLE = 54176.0229 DIHED = 76069.1695 1-4 NB = 25190.9597 1-4 EEL = 341523.6502 VDWAALS = 230874.2739 EELEC = -2880213.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 85171.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644337.4839 EKtot = 488593.4706 EPtot = -2132930.9545 BOND = 20506.4328 ANGLE = 54471.7260 DIHED = 76320.2117 1-4 NB = 25172.3480 1-4 EEL = 341155.0265 VDWAALS = 231191.4808 EELEC = -2881748.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 85172.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644336.0815 EKtot = 487448.8962 EPtot = -2131784.9777 BOND = 20547.3764 ANGLE = 54365.7055 DIHED = 76404.8116 1-4 NB = 25158.2740 1-4 EEL = 341228.2186 VDWAALS = 229970.4432 EELEC = -2879459.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 85173.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644337.9639 EKtot = 487503.2874 EPtot = -2131841.2513 BOND = 20495.5394 ANGLE = 54544.0270 DIHED = 76200.1526 1-4 NB = 25131.1533 1-4 EEL = 341409.9381 VDWAALS = 231483.3394 EELEC = -2881105.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 85174.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644342.6196 EKtot = 487780.5104 EPtot = -2132123.1299 BOND = 20440.1020 ANGLE = 54269.8156 DIHED = 76279.8535 1-4 NB = 25314.6673 1-4 EEL = 341482.5415 VDWAALS = 229815.7056 EELEC = -2879725.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 85175.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644338.8130 EKtot = 487644.2039 EPtot = -2131983.0169 BOND = 20494.3112 ANGLE = 54392.3833 DIHED = 76064.2315 1-4 NB = 25237.0786 1-4 EEL = 341524.6997 VDWAALS = 230411.8441 EELEC = -2880107.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 85176.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644340.6227 EKtot = 488033.8080 EPtot = -2132374.4307 BOND = 20518.2753 ANGLE = 54159.8111 DIHED = 76219.8356 1-4 NB = 25313.8042 1-4 EEL = 341113.0936 VDWAALS = 230667.0427 EELEC = -2880366.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 85177.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644341.5763 EKtot = 487232.5716 EPtot = -2131574.1479 BOND = 20475.6394 ANGLE = 54101.6943 DIHED = 76170.7094 1-4 NB = 25282.4297 1-4 EEL = 341265.2165 VDWAALS = 231291.0195 EELEC = -2880160.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 85178.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644340.2316 EKtot = 487736.5442 EPtot = -2132076.7758 BOND = 20271.8220 ANGLE = 54365.0881 DIHED = 76360.5804 1-4 NB = 25212.7845 1-4 EEL = 341588.7667 VDWAALS = 231179.4864 EELEC = -2881055.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 85179.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644334.5269 EKtot = 488085.6226 EPtot = -2132420.1494 BOND = 20439.2793 ANGLE = 54366.9951 DIHED = 76219.7330 1-4 NB = 25387.6016 1-4 EEL = 341741.3068 VDWAALS = 230659.6668 EELEC = -2881234.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 85180.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644338.9542 EKtot = 487632.8409 EPtot = -2131971.7951 BOND = 20516.1103 ANGLE = 54201.6822 DIHED = 76234.4138 1-4 NB = 25254.1302 1-4 EEL = 341538.6432 VDWAALS = 231207.3755 EELEC = -2880924.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 85181.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644341.1723 EKtot = 488691.7002 EPtot = -2133032.8725 BOND = 20495.2182 ANGLE = 54235.2102 DIHED = 76240.6373 1-4 NB = 25332.4018 1-4 EEL = 341057.2666 VDWAALS = 230688.0475 EELEC = -2881081.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 85182.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644334.9273 EKtot = 488463.9301 EPtot = -2132798.8573 BOND = 20507.9679 ANGLE = 54054.8665 DIHED = 76247.5304 1-4 NB = 25336.3706 1-4 EEL = 341422.2203 VDWAALS = 230846.7202 EELEC = -2881214.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 85183.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644341.3302 EKtot = 487700.7981 EPtot = -2132042.1283 BOND = 20256.1940 ANGLE = 54189.4111 DIHED = 76246.2518 1-4 NB = 25361.6233 1-4 EEL = 341520.1877 VDWAALS = 230644.9948 EELEC = -2880260.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 85184.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644346.5758 EKtot = 487748.6413 EPtot = -2132095.2171 BOND = 20420.9087 ANGLE = 53768.8320 DIHED = 76097.1758 1-4 NB = 25309.4764 1-4 EEL = 341768.1592 VDWAALS = 229273.2067 EELEC = -2878732.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 85185.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644340.8916 EKtot = 487353.3535 EPtot = -2131694.2451 BOND = 20441.7350 ANGLE = 54194.2495 DIHED = 76328.2611 1-4 NB = 25249.8256 1-4 EEL = 341421.6764 VDWAALS = 231066.6654 EELEC = -2880396.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 85186.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644343.0313 EKtot = 488377.5004 EPtot = -2132720.5317 BOND = 20280.7963 ANGLE = 54171.0032 DIHED = 76104.1282 1-4 NB = 25224.6303 1-4 EEL = 341345.5899 VDWAALS = 230795.8559 EELEC = -2880642.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 85187.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644343.2161 EKtot = 487492.9077 EPtot = -2131836.1239 BOND = 20559.5512 ANGLE = 54234.8656 DIHED = 76082.5621 1-4 NB = 25160.8109 1-4 EEL = 341267.1797 VDWAALS = 230966.9893 EELEC = -2880108.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 85188.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644338.8795 EKtot = 488592.8423 EPtot = -2132931.7218 BOND = 20347.7159 ANGLE = 54179.6913 DIHED = 76173.4058 1-4 NB = 25187.1069 1-4 EEL = 341484.6865 VDWAALS = 230348.9862 EELEC = -2880653.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 85189.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644344.2153 EKtot = 488293.2375 EPtot = -2132637.4528 BOND = 20363.7635 ANGLE = 54498.5044 DIHED = 76259.5355 1-4 NB = 25209.9505 1-4 EEL = 341168.1772 VDWAALS = 230822.5887 EELEC = -2880959.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 85190.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644342.8742 EKtot = 487394.8824 EPtot = -2131737.7566 BOND = 20487.9571 ANGLE = 54346.5402 DIHED = 76181.2128 1-4 NB = 25170.9081 1-4 EEL = 341505.2033 VDWAALS = 231585.8421 EELEC = -2881015.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 85191.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644348.3870 EKtot = 488725.4239 EPtot = -2133073.8109 BOND = 20421.3836 ANGLE = 54424.6431 DIHED = 76236.6007 1-4 NB = 25267.6969 1-4 EEL = 341268.2703 VDWAALS = 230017.4022 EELEC = -2880709.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 85192.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644344.6167 EKtot = 488265.5046 EPtot = -2132610.1213 BOND = 20521.5116 ANGLE = 54556.7893 DIHED = 76041.8551 1-4 NB = 25177.7283 1-4 EEL = 341132.6734 VDWAALS = 229602.3047 EELEC = -2879642.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 85193.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644342.7646 EKtot = 487879.7235 EPtot = -2132222.4882 BOND = 20622.9208 ANGLE = 54431.6052 DIHED = 76044.8593 1-4 NB = 25297.6168 1-4 EEL = 341277.0168 VDWAALS = 229972.2651 EELEC = -2879868.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 85194.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644339.4500 EKtot = 488158.2576 EPtot = -2132497.7076 BOND = 20586.8613 ANGLE = 54434.8246 DIHED = 76178.3091 1-4 NB = 25237.5084 1-4 EEL = 341475.4089 VDWAALS = 229935.1848 EELEC = -2880345.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 85195.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644344.0659 EKtot = 487917.1323 EPtot = -2132261.1982 BOND = 20488.2740 ANGLE = 54255.6658 DIHED = 76140.9477 1-4 NB = 25285.2028 1-4 EEL = 341516.3090 VDWAALS = 231527.3644 EELEC = -2881474.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 85196.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644342.9954 EKtot = 488318.1991 EPtot = -2132661.1944 BOND = 20524.6386 ANGLE = 54254.6802 DIHED = 76222.8895 1-4 NB = 25212.4055 1-4 EEL = 341651.6643 VDWAALS = 230469.5102 EELEC = -2880996.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 85197.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644339.5276 EKtot = 487519.3521 EPtot = -2131858.8797 BOND = 20576.1948 ANGLE = 54501.0403 DIHED = 76352.3531 1-4 NB = 25140.3645 1-4 EEL = 341226.7555 VDWAALS = 229950.4934 EELEC = -2879606.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 85198.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644343.1304 EKtot = 487902.9916 EPtot = -2132246.1220 BOND = 20412.7263 ANGLE = 54457.2244 DIHED = 76351.2441 1-4 NB = 25292.4239 1-4 EEL = 341432.5727 VDWAALS = 230668.9170 EELEC = -2880861.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 85199.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644343.1556 EKtot = 487992.2582 EPtot = -2132335.4139 BOND = 20578.5427 ANGLE = 54214.6821 DIHED = 76433.5015 1-4 NB = 25237.6582 1-4 EEL = 341695.4170 VDWAALS = 231078.2743 EELEC = -2881573.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 85200.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644341.2662 EKtot = 488985.1223 EPtot = -2133326.3885 BOND = 20550.8161 ANGLE = 54400.5575 DIHED = 76292.8361 1-4 NB = 25123.5893 1-4 EEL = 341278.1324 VDWAALS = 231308.8382 EELEC = -2882281.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 85201.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644345.0610 EKtot = 487219.6144 EPtot = -2131564.6754 BOND = 20462.3025 ANGLE = 54277.9621 DIHED = 76476.1391 1-4 NB = 25398.5924 1-4 EEL = 341673.7368 VDWAALS = 230342.9877 EELEC = -2880196.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 85202.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644348.1569 EKtot = 488612.7382 EPtot = -2132960.8951 BOND = 20273.7487 ANGLE = 54404.3354 DIHED = 76243.4066 1-4 NB = 25272.2785 1-4 EEL = 341596.8135 VDWAALS = 230003.8460 EELEC = -2880755.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 85203.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644343.9888 EKtot = 488173.3366 EPtot = -2132517.3255 BOND = 20313.4429 ANGLE = 54623.0810 DIHED = 76134.1186 1-4 NB = 25290.3198 1-4 EEL = 341387.5033 VDWAALS = 231083.1395 EELEC = -2881348.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 85204.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644343.9520 EKtot = 487678.0721 EPtot = -2132022.0241 BOND = 20363.1236 ANGLE = 54386.7344 DIHED = 76198.6399 1-4 NB = 25281.8001 1-4 EEL = 341316.0561 VDWAALS = 229978.1071 EELEC = -2879546.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 85205.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644339.2475 EKtot = 488381.9197 EPtot = -2132721.1672 BOND = 20611.9640 ANGLE = 54516.3719 DIHED = 76334.0715 1-4 NB = 25103.5396 1-4 EEL = 341012.9661 VDWAALS = 230472.2129 EELEC = -2880772.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 85206.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644338.3805 EKtot = 487355.3426 EPtot = -2131693.7232 BOND = 20637.1030 ANGLE = 54590.7594 DIHED = 76268.7106 1-4 NB = 25264.2852 1-4 EEL = 341239.2028 VDWAALS = 230237.9662 EELEC = -2879931.7503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 85207.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644343.0947 EKtot = 487809.0453 EPtot = -2132152.1400 BOND = 20478.7266 ANGLE = 54246.2029 DIHED = 76346.5478 1-4 NB = 25292.3778 1-4 EEL = 341467.3216 VDWAALS = 230950.4007 EELEC = -2880933.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 85208.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644339.4085 EKtot = 488110.1920 EPtot = -2132449.6005 BOND = 20499.8775 ANGLE = 54442.9011 DIHED = 76227.0770 1-4 NB = 25386.2783 1-4 EEL = 341423.9755 VDWAALS = 230827.0227 EELEC = -2881256.7326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 85209.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644341.8968 EKtot = 488027.0678 EPtot = -2132368.9646 BOND = 20469.4553 ANGLE = 54401.9685 DIHED = 76208.4542 1-4 NB = 25271.5780 1-4 EEL = 341426.2650 VDWAALS = 230319.8470 EELEC = -2880466.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 85210.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644336.3628 EKtot = 487554.7542 EPtot = -2131891.1170 BOND = 20505.9986 ANGLE = 54525.2534 DIHED = 76263.1492 1-4 NB = 25298.5563 1-4 EEL = 341398.7540 VDWAALS = 229053.0817 EELEC = -2878935.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 85211.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644340.7733 EKtot = 488811.8089 EPtot = -2133152.5821 BOND = 20680.9950 ANGLE = 54286.3870 DIHED = 76340.8941 1-4 NB = 25220.4520 1-4 EEL = 341401.6116 VDWAALS = 230231.1553 EELEC = -2881314.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 85212.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644340.3740 EKtot = 487895.2785 EPtot = -2132235.6525 BOND = 20412.7591 ANGLE = 54183.5333 DIHED = 76231.0962 1-4 NB = 25325.3605 1-4 EEL = 341314.6998 VDWAALS = 231488.4519 EELEC = -2881191.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 85213.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644340.6418 EKtot = 487998.6111 EPtot = -2132339.2529 BOND = 20582.7585 ANGLE = 54434.6384 DIHED = 76281.2419 1-4 NB = 25289.2548 1-4 EEL = 341371.7445 VDWAALS = 230340.8130 EELEC = -2880639.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 85214.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644341.4865 EKtot = 487770.8695 EPtot = -2132112.3560 BOND = 20612.3581 ANGLE = 54520.7057 DIHED = 76276.2789 1-4 NB = 25337.6498 1-4 EEL = 341565.4253 VDWAALS = 230242.7008 EELEC = -2880667.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 85215.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644339.8256 EKtot = 487669.9691 EPtot = -2132009.7946 BOND = 20559.6389 ANGLE = 54494.9558 DIHED = 76332.8035 1-4 NB = 25215.6274 1-4 EEL = 341495.2844 VDWAALS = 231234.4496 EELEC = -2881342.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 85216.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644343.6033 EKtot = 488240.2260 EPtot = -2132583.8293 BOND = 20457.9787 ANGLE = 54382.1608 DIHED = 76333.2443 1-4 NB = 25338.3021 1-4 EEL = 341674.6013 VDWAALS = 231779.5070 EELEC = -2882549.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 85217.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644341.3298 EKtot = 487997.3269 EPtot = -2132338.6567 BOND = 20445.3166 ANGLE = 54585.0174 DIHED = 76362.0561 1-4 NB = 25300.8036 1-4 EEL = 341383.5276 VDWAALS = 231173.0516 EELEC = -2881588.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 85218.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644338.3938 EKtot = 488004.9767 EPtot = -2132343.3705 BOND = 20393.6961 ANGLE = 54852.3996 DIHED = 76425.1646 1-4 NB = 25219.6554 1-4 EEL = 341341.4440 VDWAALS = 231152.7074 EELEC = -2881728.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 85219.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644338.1502 EKtot = 487525.4006 EPtot = -2131863.5508 BOND = 20487.0426 ANGLE = 54458.2907 DIHED = 76284.6040 1-4 NB = 25218.5503 1-4 EEL = 341448.0916 VDWAALS = 231223.3569 EELEC = -2880983.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 85220.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644342.5466 EKtot = 488401.8485 EPtot = -2132744.3952 BOND = 20438.4897 ANGLE = 54541.7112 DIHED = 76295.9341 1-4 NB = 25220.7261 1-4 EEL = 341209.0306 VDWAALS = 230565.8354 EELEC = -2881016.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 85221.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644336.9316 EKtot = 487973.3244 EPtot = -2132310.2560 BOND = 20737.7686 ANGLE = 54598.7972 DIHED = 76344.3651 1-4 NB = 25140.2686 1-4 EEL = 341166.7068 VDWAALS = 231960.3705 EELEC = -2882258.5328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 85222.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644339.9983 EKtot = 488868.6342 EPtot = -2133208.6325 BOND = 20727.2509 ANGLE = 54557.1942 DIHED = 76088.6246 1-4 NB = 25203.5496 1-4 EEL = 341261.4396 VDWAALS = 231295.2284 EELEC = -2882341.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 85223.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644347.9620 EKtot = 488222.8984 EPtot = -2132570.8604 BOND = 20397.2874 ANGLE = 54563.8289 DIHED = 76405.9984 1-4 NB = 25296.2432 1-4 EEL = 341366.7619 VDWAALS = 229181.8129 EELEC = -2879782.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 85224.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644343.7717 EKtot = 487863.1634 EPtot = -2132206.9351 BOND = 20461.0199 ANGLE = 54631.7064 DIHED = 76149.8491 1-4 NB = 25136.3663 1-4 EEL = 341625.7970 VDWAALS = 231603.2865 EELEC = -2881814.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 85225.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644339.9330 EKtot = 488020.2699 EPtot = -2132360.2029 BOND = 20687.5998 ANGLE = 54591.2101 DIHED = 76360.4359 1-4 NB = 25233.2755 1-4 EEL = 341476.1923 VDWAALS = 230583.8691 EELEC = -2881292.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 85226.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644345.4780 EKtot = 488315.8979 EPtot = -2132661.3760 BOND = 20511.1211 ANGLE = 54428.2305 DIHED = 76265.6183 1-4 NB = 25246.3491 1-4 EEL = 341501.3002 VDWAALS = 230529.6749 EELEC = -2881143.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 85227.000 TEMP(K) = 319.74 PRESS = 0.0 Etot = -1644348.3614 EKtot = 489116.6056 EPtot = -2133464.9670 BOND = 20545.9827 ANGLE = 54411.4695 DIHED = 76266.0295 1-4 NB = 25223.5046 1-4 EEL = 341653.7574 VDWAALS = 230728.1670 EELEC = -2882293.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 85228.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644348.6376 EKtot = 487880.9117 EPtot = -2132229.5493 BOND = 20763.5244 ANGLE = 54329.3573 DIHED = 76352.6577 1-4 NB = 25325.6969 1-4 EEL = 341428.3727 VDWAALS = 230963.6568 EELEC = -2881392.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 85229.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644342.0462 EKtot = 487725.5526 EPtot = -2132067.5988 BOND = 20407.6871 ANGLE = 54589.2046 DIHED = 76396.8917 1-4 NB = 25209.4813 1-4 EEL = 341056.8095 VDWAALS = 230502.0418 EELEC = -2880229.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 85230.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644343.2725 EKtot = 487992.0403 EPtot = -2132335.3128 BOND = 20587.4863 ANGLE = 54509.6691 DIHED = 76357.9512 1-4 NB = 25230.4799 1-4 EEL = 341412.5160 VDWAALS = 230714.3811 EELEC = -2881147.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 85231.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644332.0198 EKtot = 487558.0478 EPtot = -2131890.0677 BOND = 20757.4105 ANGLE = 54497.4276 DIHED = 76134.6697 1-4 NB = 25222.4250 1-4 EEL = 341604.9903 VDWAALS = 230691.9439 EELEC = -2880798.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 85232.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644341.3243 EKtot = 487546.5606 EPtot = -2131887.8848 BOND = 20511.4566 ANGLE = 54691.4396 DIHED = 76468.2497 1-4 NB = 25288.1938 1-4 EEL = 341105.6246 VDWAALS = 230843.9515 EELEC = -2880796.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 85233.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644337.9554 EKtot = 487786.8911 EPtot = -2132124.8464 BOND = 20451.2613 ANGLE = 54776.1395 DIHED = 76410.2841 1-4 NB = 25282.5381 1-4 EEL = 341438.0980 VDWAALS = 231048.3171 EELEC = -2881531.4846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 85234.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644342.2261 EKtot = 487969.8753 EPtot = -2132312.1014 BOND = 20372.4292 ANGLE = 54380.9517 DIHED = 76287.8316 1-4 NB = 25292.6341 1-4 EEL = 341442.5477 VDWAALS = 231602.3762 EELEC = -2881690.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 85235.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644340.0370 EKtot = 488524.1763 EPtot = -2132864.2133 BOND = 20517.2513 ANGLE = 54539.8818 DIHED = 76250.0450 1-4 NB = 25322.8899 1-4 EEL = 341365.0651 VDWAALS = 229983.4769 EELEC = -2880842.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 85236.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644338.4693 EKtot = 488713.1857 EPtot = -2133051.6550 BOND = 20571.9995 ANGLE = 54756.4196 DIHED = 76214.8894 1-4 NB = 25181.7321 1-4 EEL = 341207.3027 VDWAALS = 231552.1025 EELEC = -2882536.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 85237.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644338.8428 EKtot = 487358.8827 EPtot = -2131697.7255 BOND = 20712.4788 ANGLE = 54576.4801 DIHED = 76192.8835 1-4 NB = 25305.6508 1-4 EEL = 341294.6807 VDWAALS = 230352.5123 EELEC = -2880132.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 85238.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644342.4174 EKtot = 488297.7747 EPtot = -2132640.1921 BOND = 20530.6948 ANGLE = 54555.7590 DIHED = 76377.0432 1-4 NB = 25172.7840 1-4 EEL = 341314.3347 VDWAALS = 230566.4406 EELEC = -2881157.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 85239.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644340.4147 EKtot = 488537.3296 EPtot = -2132877.7443 BOND = 20594.7237 ANGLE = 54313.1746 DIHED = 76119.3979 1-4 NB = 25256.5541 1-4 EEL = 341245.5967 VDWAALS = 230983.3250 EELEC = -2881390.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 85240.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644339.6023 EKtot = 487204.4300 EPtot = -2131544.0323 BOND = 20653.0673 ANGLE = 54314.6906 DIHED = 76330.7422 1-4 NB = 25302.9710 1-4 EEL = 341296.0804 VDWAALS = 230586.9431 EELEC = -2880028.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 85241.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644343.0668 EKtot = 487343.6884 EPtot = -2131686.7551 BOND = 20528.9044 ANGLE = 54368.0058 DIHED = 76366.9414 1-4 NB = 25293.1566 1-4 EEL = 341465.4252 VDWAALS = 230010.0357 EELEC = -2879719.2242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 85242.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644343.1213 EKtot = 487841.7135 EPtot = -2132184.8348 BOND = 20503.4931 ANGLE = 54529.6544 DIHED = 76441.2174 1-4 NB = 25130.1835 1-4 EEL = 341505.9395 VDWAALS = 229772.9962 EELEC = -2880068.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 85243.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644339.8380 EKtot = 488092.2968 EPtot = -2132432.1348 BOND = 20880.1846 ANGLE = 54446.4776 DIHED = 76213.2512 1-4 NB = 25357.5344 1-4 EEL = 341402.9752 VDWAALS = 230896.0476 EELEC = -2881628.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 85244.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644339.1220 EKtot = 488270.0591 EPtot = -2132609.1811 BOND = 20517.1133 ANGLE = 54322.9190 DIHED = 76142.2406 1-4 NB = 25256.8065 1-4 EEL = 341510.3086 VDWAALS = 232275.1025 EELEC = -2882633.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 85245.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644338.3658 EKtot = 488153.0377 EPtot = -2132491.4036 BOND = 20666.4865 ANGLE = 54461.6660 DIHED = 76267.3526 1-4 NB = 25216.4875 1-4 EEL = 341474.1319 VDWAALS = 230664.4128 EELEC = -2881241.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 85246.000 TEMP(K) = 319.81 PRESS = 0.0 Etot = -1644341.5926 EKtot = 489219.9085 EPtot = -2133561.5011 BOND = 20443.9404 ANGLE = 54504.9291 DIHED = 76192.5762 1-4 NB = 25307.6759 1-4 EEL = 341662.6025 VDWAALS = 230193.1456 EELEC = -2881866.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 85247.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644336.8686 EKtot = 487603.1824 EPtot = -2131940.0510 BOND = 20500.3023 ANGLE = 54465.0455 DIHED = 76263.4771 1-4 NB = 25280.4439 1-4 EEL = 341379.9240 VDWAALS = 231272.8499 EELEC = -2881102.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 85248.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644342.1500 EKtot = 487968.4429 EPtot = -2132310.5929 BOND = 20560.3370 ANGLE = 54480.1997 DIHED = 76207.5244 1-4 NB = 25232.8407 1-4 EEL = 341365.8519 VDWAALS = 231127.8104 EELEC = -2881285.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 85249.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644345.2477 EKtot = 487790.7800 EPtot = -2132136.0277 BOND = 20389.8187 ANGLE = 54294.8374 DIHED = 76314.2230 1-4 NB = 25299.8917 1-4 EEL = 341521.0913 VDWAALS = 230599.7590 EELEC = -2880555.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 85250.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644339.2640 EKtot = 487894.6005 EPtot = -2132233.8645 BOND = 20453.4288 ANGLE = 54492.0422 DIHED = 76320.4379 1-4 NB = 25337.8571 1-4 EEL = 341597.9616 VDWAALS = 229630.7201 EELEC = -2880066.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 85251.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644336.6077 EKtot = 487941.3463 EPtot = -2132277.9540 BOND = 20612.4307 ANGLE = 54326.5593 DIHED = 76228.4069 1-4 NB = 25289.3815 1-4 EEL = 341200.0729 VDWAALS = 230730.5592 EELEC = -2880665.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 85252.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644336.0134 EKtot = 488028.3710 EPtot = -2132364.3845 BOND = 20744.1518 ANGLE = 54406.3910 DIHED = 76089.1684 1-4 NB = 25199.5790 1-4 EEL = 341465.3677 VDWAALS = 231038.3985 EELEC = -2881307.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 85253.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644337.2136 EKtot = 487819.9385 EPtot = -2132157.1521 BOND = 20510.8710 ANGLE = 54506.9050 DIHED = 76191.0648 1-4 NB = 25206.4449 1-4 EEL = 341468.4348 VDWAALS = 230964.8444 EELEC = -2881005.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 85254.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644339.9919 EKtot = 488102.8404 EPtot = -2132442.8323 BOND = 20597.9472 ANGLE = 54307.4078 DIHED = 76250.7833 1-4 NB = 25337.3415 1-4 EEL = 341625.4404 VDWAALS = 230260.7633 EELEC = -2880822.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 85255.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644334.3651 EKtot = 487300.0265 EPtot = -2131634.3917 BOND = 20731.6460 ANGLE = 54243.2094 DIHED = 76265.7986 1-4 NB = 25263.9679 1-4 EEL = 341420.6576 VDWAALS = 231401.1233 EELEC = -2880960.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 85256.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644335.6756 EKtot = 487869.9060 EPtot = -2132205.5816 BOND = 20406.3515 ANGLE = 54648.2350 DIHED = 76473.4915 1-4 NB = 25287.0580 1-4 EEL = 341551.2435 VDWAALS = 230681.4074 EELEC = -2881253.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 85257.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644334.8773 EKtot = 487515.6973 EPtot = -2131850.5746 BOND = 20574.4216 ANGLE = 54586.2785 DIHED = 76348.7033 1-4 NB = 25197.4532 1-4 EEL = 341342.4153 VDWAALS = 231830.7397 EELEC = -2881730.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 85258.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644342.1152 EKtot = 487764.0164 EPtot = -2132106.1316 BOND = 20500.0986 ANGLE = 54528.0610 DIHED = 76134.1504 1-4 NB = 25354.7345 1-4 EEL = 341319.9326 VDWAALS = 231791.5989 EELEC = -2881734.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 85259.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644339.7586 EKtot = 487137.0481 EPtot = -2131476.8067 BOND = 20680.6017 ANGLE = 54203.3432 DIHED = 76164.7287 1-4 NB = 25229.0565 1-4 EEL = 341649.8857 VDWAALS = 229964.4254 EELEC = -2879368.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 85260.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644339.0687 EKtot = 486986.5412 EPtot = -2131325.6099 BOND = 20589.2850 ANGLE = 54496.3078 DIHED = 76269.4624 1-4 NB = 25198.2256 1-4 EEL = 341435.2422 VDWAALS = 229863.8986 EELEC = -2879178.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 85261.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644343.2610 EKtot = 487569.9414 EPtot = -2131913.2023 BOND = 20446.2403 ANGLE = 54741.1018 DIHED = 76257.6936 1-4 NB = 25223.8583 1-4 EEL = 341236.5864 VDWAALS = 230186.6283 EELEC = -2880005.3111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 85262.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644338.7489 EKtot = 487791.9241 EPtot = -2132130.6730 BOND = 20539.4667 ANGLE = 54525.9125 DIHED = 76191.0599 1-4 NB = 25265.8816 1-4 EEL = 341070.5266 VDWAALS = 230984.3650 EELEC = -2880707.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 85263.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644334.9624 EKtot = 487885.0599 EPtot = -2132220.0223 BOND = 20484.2103 ANGLE = 54362.9619 DIHED = 76494.5585 1-4 NB = 25341.6754 1-4 EEL = 341541.7677 VDWAALS = 231018.1765 EELEC = -2881463.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 85264.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644337.6341 EKtot = 488227.8841 EPtot = -2132565.5182 BOND = 20636.7693 ANGLE = 54496.8839 DIHED = 76170.3403 1-4 NB = 25196.2726 1-4 EEL = 341383.0694 VDWAALS = 230668.0327 EELEC = -2881116.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 85265.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644336.9594 EKtot = 488389.2394 EPtot = -2132726.1987 BOND = 20409.5297 ANGLE = 54615.6693 DIHED = 76171.3619 1-4 NB = 25254.6673 1-4 EEL = 341199.4897 VDWAALS = 229292.9163 EELEC = -2879669.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 85266.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644335.9237 EKtot = 488531.5300 EPtot = -2132867.4537 BOND = 20360.2629 ANGLE = 54412.6110 DIHED = 76105.2533 1-4 NB = 25236.9701 1-4 EEL = 341535.1835 VDWAALS = 230989.0613 EELEC = -2881506.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 85267.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644337.8213 EKtot = 487426.6493 EPtot = -2131764.4706 BOND = 20551.7314 ANGLE = 54686.8016 DIHED = 76514.2902 1-4 NB = 25229.8050 1-4 EEL = 341416.7353 VDWAALS = 230477.2009 EELEC = -2880641.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 85268.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644340.0477 EKtot = 487678.8038 EPtot = -2132018.8516 BOND = 20462.4778 ANGLE = 54607.0666 DIHED = 76135.3550 1-4 NB = 25234.8491 1-4 EEL = 341259.1650 VDWAALS = 229776.4194 EELEC = -2879494.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 85269.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644337.2616 EKtot = 488311.6299 EPtot = -2132648.8915 BOND = 20531.7036 ANGLE = 54402.6001 DIHED = 76361.1909 1-4 NB = 25294.2445 1-4 EEL = 341470.1340 VDWAALS = 230574.0012 EELEC = -2881282.7657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 85270.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644337.2622 EKtot = 487578.5605 EPtot = -2131915.8228 BOND = 20587.6072 ANGLE = 54279.1577 DIHED = 76200.2765 1-4 NB = 25064.7257 1-4 EEL = 341272.3067 VDWAALS = 230812.2834 EELEC = -2880132.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 85271.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644337.4495 EKtot = 488803.8339 EPtot = -2133141.2834 BOND = 20410.3244 ANGLE = 54239.0343 DIHED = 76440.4263 1-4 NB = 25255.5620 1-4 EEL = 341239.8234 VDWAALS = 230600.5245 EELEC = -2881326.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 85272.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644335.9689 EKtot = 487370.8050 EPtot = -2131706.7740 BOND = 20321.0549 ANGLE = 54464.3374 DIHED = 76406.6192 1-4 NB = 25219.6578 1-4 EEL = 341584.6534 VDWAALS = 229105.4567 EELEC = -2878808.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 85273.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644339.9357 EKtot = 487490.8302 EPtot = -2131830.7658 BOND = 20617.2311 ANGLE = 54265.6152 DIHED = 76441.7493 1-4 NB = 25183.9644 1-4 EEL = 341408.7616 VDWAALS = 231400.5198 EELEC = -2881148.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 85274.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644334.4775 EKtot = 488281.6016 EPtot = -2132616.0790 BOND = 20542.6176 ANGLE = 54395.8889 DIHED = 76382.2711 1-4 NB = 25176.6130 1-4 EEL = 341019.2722 VDWAALS = 231419.8401 EELEC = -2881552.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 85275.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644336.3364 EKtot = 487360.9788 EPtot = -2131697.3152 BOND = 20531.2731 ANGLE = 54348.3061 DIHED = 76149.8860 1-4 NB = 25269.0862 1-4 EEL = 341126.1599 VDWAALS = 231055.2309 EELEC = -2880177.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 85276.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644337.1231 EKtot = 487956.1228 EPtot = -2132293.2459 BOND = 20335.5484 ANGLE = 54305.9522 DIHED = 76304.5975 1-4 NB = 25286.7949 1-4 EEL = 341340.3650 VDWAALS = 230523.7559 EELEC = -2880390.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 85277.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644335.7916 EKtot = 488555.9908 EPtot = -2132891.7824 BOND = 20633.1741 ANGLE = 54270.7907 DIHED = 76190.2294 1-4 NB = 25316.9924 1-4 EEL = 341535.2689 VDWAALS = 229786.6713 EELEC = -2880624.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 85278.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644338.0139 EKtot = 488081.3885 EPtot = -2132419.4024 BOND = 20594.3874 ANGLE = 54303.7931 DIHED = 76236.7802 1-4 NB = 25146.9709 1-4 EEL = 340853.7320 VDWAALS = 232055.5801 EELEC = -2881610.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 85279.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644338.8690 EKtot = 487779.7004 EPtot = -2132118.5694 BOND = 20229.0983 ANGLE = 54354.0727 DIHED = 76515.2495 1-4 NB = 25178.5552 1-4 EEL = 341534.4643 VDWAALS = 230332.0608 EELEC = -2880262.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 85280.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644342.0462 EKtot = 488244.1492 EPtot = -2132586.1954 BOND = 20467.6555 ANGLE = 54272.8318 DIHED = 76329.3939 1-4 NB = 25357.7620 1-4 EEL = 341395.4792 VDWAALS = 231681.2187 EELEC = -2882090.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 85281.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644342.1768 EKtot = 487805.0735 EPtot = -2132147.2503 BOND = 20502.5267 ANGLE = 54489.9730 DIHED = 76376.3770 1-4 NB = 25159.8658 1-4 EEL = 341055.9780 VDWAALS = 231310.8651 EELEC = -2881042.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 85282.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644336.7207 EKtot = 487826.1858 EPtot = -2132162.9065 BOND = 20476.7003 ANGLE = 54572.8767 DIHED = 76126.2615 1-4 NB = 25317.8919 1-4 EEL = 341390.6288 VDWAALS = 231455.3965 EELEC = -2881502.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 85283.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644344.2416 EKtot = 488250.1610 EPtot = -2132594.4026 BOND = 20579.4522 ANGLE = 54241.3827 DIHED = 76387.1644 1-4 NB = 25317.2260 1-4 EEL = 341281.6831 VDWAALS = 230541.4206 EELEC = -2880942.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 85284.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644336.1150 EKtot = 487773.7028 EPtot = -2132109.8179 BOND = 20754.5984 ANGLE = 54558.9993 DIHED = 76311.9411 1-4 NB = 25222.4898 1-4 EEL = 341543.3044 VDWAALS = 229768.5069 EELEC = -2880269.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 85285.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644339.1180 EKtot = 487792.5300 EPtot = -2132131.6480 BOND = 20550.5617 ANGLE = 54677.9953 DIHED = 76259.9102 1-4 NB = 25215.8735 1-4 EEL = 341350.5413 VDWAALS = 230383.8011 EELEC = -2880570.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 85286.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644332.9196 EKtot = 487798.0601 EPtot = -2132130.9797 BOND = 20856.0780 ANGLE = 54575.2583 DIHED = 76257.3192 1-4 NB = 25178.5777 1-4 EEL = 341399.9245 VDWAALS = 230513.8109 EELEC = -2880911.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 85287.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644335.5499 EKtot = 488077.4183 EPtot = -2132412.9682 BOND = 20440.0375 ANGLE = 54652.0407 DIHED = 76181.7872 1-4 NB = 25326.6881 1-4 EEL = 341164.5456 VDWAALS = 230903.6849 EELEC = -2881081.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 85288.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644339.3753 EKtot = 488217.0664 EPtot = -2132556.4417 BOND = 20544.4125 ANGLE = 54343.6711 DIHED = 76238.2390 1-4 NB = 25356.5646 1-4 EEL = 341571.5925 VDWAALS = 230253.9720 EELEC = -2880864.8934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 85289.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644337.9783 EKtot = 487553.9481 EPtot = -2131891.9264 BOND = 20490.3409 ANGLE = 54416.5350 DIHED = 76254.9002 1-4 NB = 25443.4012 1-4 EEL = 341649.7773 VDWAALS = 229859.0047 EELEC = -2880005.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 85290.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644345.1248 EKtot = 488559.1641 EPtot = -2132904.2889 BOND = 20705.5683 ANGLE = 54194.9045 DIHED = 76160.3487 1-4 NB = 25270.2284 1-4 EEL = 341439.3294 VDWAALS = 230152.8791 EELEC = -2880827.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 85291.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644342.0223 EKtot = 487934.9116 EPtot = -2132276.9338 BOND = 20426.5678 ANGLE = 54417.8014 DIHED = 76171.4212 1-4 NB = 25284.4057 1-4 EEL = 341344.2807 VDWAALS = 230391.6338 EELEC = -2880313.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 85292.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644332.9783 EKtot = 488170.6185 EPtot = -2132503.5968 BOND = 20760.1482 ANGLE = 54784.3237 DIHED = 76159.2284 1-4 NB = 25225.1394 1-4 EEL = 341165.1331 VDWAALS = 230537.1481 EELEC = -2881134.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 85293.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644335.7057 EKtot = 488198.8350 EPtot = -2132534.5407 BOND = 20694.8036 ANGLE = 54257.7863 DIHED = 76245.4835 1-4 NB = 25132.6188 1-4 EEL = 341429.1733 VDWAALS = 230937.0191 EELEC = -2881231.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 85294.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644334.3130 EKtot = 486965.5589 EPtot = -2131299.8719 BOND = 20569.2937 ANGLE = 54619.2869 DIHED = 76299.1571 1-4 NB = 25337.8923 1-4 EEL = 341284.5822 VDWAALS = 231361.1992 EELEC = -2880771.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 85295.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644343.3222 EKtot = 487957.3985 EPtot = -2132300.7207 BOND = 20316.8638 ANGLE = 54593.9554 DIHED = 76247.4777 1-4 NB = 25266.9395 1-4 EEL = 341525.6498 VDWAALS = 230934.5843 EELEC = -2881186.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 85296.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644336.4646 EKtot = 487157.4220 EPtot = -2131493.8866 BOND = 20436.1185 ANGLE = 54595.4717 DIHED = 76285.6220 1-4 NB = 25187.7255 1-4 EEL = 341411.0999 VDWAALS = 229766.0819 EELEC = -2879176.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 85297.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644343.2745 EKtot = 487581.2967 EPtot = -2131924.5712 BOND = 20334.1614 ANGLE = 54603.4844 DIHED = 76363.4083 1-4 NB = 25337.8104 1-4 EEL = 341420.8562 VDWAALS = 231131.8913 EELEC = -2881116.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 85298.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644343.2585 EKtot = 487663.5332 EPtot = -2132006.7917 BOND = 20540.6026 ANGLE = 54503.8223 DIHED = 76373.9711 1-4 NB = 25315.2439 1-4 EEL = 341303.2357 VDWAALS = 231852.2138 EELEC = -2881895.8812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 85299.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644341.1067 EKtot = 488092.5167 EPtot = -2132433.6234 BOND = 20479.8260 ANGLE = 54470.7431 DIHED = 76349.6524 1-4 NB = 25260.2518 1-4 EEL = 341337.5886 VDWAALS = 229515.1138 EELEC = -2879846.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 85300.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644344.6858 EKtot = 488314.3985 EPtot = -2132659.0843 BOND = 20398.9410 ANGLE = 54329.2263 DIHED = 76216.0679 1-4 NB = 25347.2815 1-4 EEL = 341572.1112 VDWAALS = 230706.4839 EELEC = -2881229.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 85301.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644342.7597 EKtot = 488140.6711 EPtot = -2132483.4307 BOND = 20414.5365 ANGLE = 54540.4100 DIHED = 76270.2080 1-4 NB = 25386.4901 1-4 EEL = 341453.8623 VDWAALS = 230942.2928 EELEC = -2881491.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 85302.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644341.3603 EKtot = 487898.1588 EPtot = -2132239.5191 BOND = 20323.8215 ANGLE = 54306.4099 DIHED = 76260.2498 1-4 NB = 25271.8839 1-4 EEL = 341460.4121 VDWAALS = 231275.5032 EELEC = -2881137.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 85303.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644335.4063 EKtot = 487423.6519 EPtot = -2131759.0582 BOND = 20610.9877 ANGLE = 54423.1153 DIHED = 76391.6266 1-4 NB = 25389.8383 1-4 EEL = 341555.0661 VDWAALS = 230271.2232 EELEC = -2880400.9153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 85304.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644330.2875 EKtot = 486875.9978 EPtot = -2131206.2852 BOND = 20534.1130 ANGLE = 54624.8222 DIHED = 76177.6046 1-4 NB = 25219.3074 1-4 EEL = 341244.3794 VDWAALS = 230640.6132 EELEC = -2879647.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 85305.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644334.0611 EKtot = 487952.2267 EPtot = -2132286.2878 BOND = 20493.9466 ANGLE = 54173.9264 DIHED = 76413.4420 1-4 NB = 25438.6508 1-4 EEL = 341444.4099 VDWAALS = 232337.3734 EELEC = -2882588.0369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 85306.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644342.3303 EKtot = 487999.3236 EPtot = -2132341.6539 BOND = 20600.3588 ANGLE = 54101.7059 DIHED = 76199.9651 1-4 NB = 25281.4806 1-4 EEL = 341643.6668 VDWAALS = 229694.6940 EELEC = -2879863.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 85307.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644339.6211 EKtot = 488372.7501 EPtot = -2132712.3711 BOND = 20532.2213 ANGLE = 54095.2366 DIHED = 76293.2380 1-4 NB = 25321.7116 1-4 EEL = 341688.4564 VDWAALS = 230175.4024 EELEC = -2880818.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 85308.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644335.3631 EKtot = 487671.4880 EPtot = -2132006.8511 BOND = 20607.0277 ANGLE = 54327.0390 DIHED = 76377.3311 1-4 NB = 25093.2928 1-4 EEL = 341378.6271 VDWAALS = 230255.4368 EELEC = -2880045.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 85309.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644340.3281 EKtot = 488509.4223 EPtot = -2132849.7504 BOND = 20583.2730 ANGLE = 54168.9277 DIHED = 76271.2036 1-4 NB = 25190.4117 1-4 EEL = 341411.8038 VDWAALS = 230195.1181 EELEC = -2880670.4882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 85310.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644337.1320 EKtot = 486990.1633 EPtot = -2131327.2953 BOND = 20640.0084 ANGLE = 54413.6937 DIHED = 76296.0518 1-4 NB = 25236.9208 1-4 EEL = 341151.2470 VDWAALS = 229272.0896 EELEC = -2878337.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 85311.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644339.0771 EKtot = 487522.5364 EPtot = -2131861.6135 BOND = 20291.8155 ANGLE = 54503.8919 DIHED = 76147.5370 1-4 NB = 25293.8465 1-4 EEL = 341410.4021 VDWAALS = 229849.2765 EELEC = -2879358.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 85312.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644333.4451 EKtot = 487865.5707 EPtot = -2132199.0158 BOND = 20540.6342 ANGLE = 54153.7154 DIHED = 76419.8054 1-4 NB = 25266.8736 1-4 EEL = 341355.1027 VDWAALS = 231333.1887 EELEC = -2881268.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 85313.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644338.7056 EKtot = 487402.4992 EPtot = -2131741.2047 BOND = 20443.9249 ANGLE = 54212.7918 DIHED = 76477.0857 1-4 NB = 25333.0209 1-4 EEL = 341349.3460 VDWAALS = 229618.2631 EELEC = -2879175.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 85314.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644339.8464 EKtot = 487526.2202 EPtot = -2131866.0666 BOND = 20379.4030 ANGLE = 54822.6941 DIHED = 76333.9978 1-4 NB = 25186.9094 1-4 EEL = 341111.9470 VDWAALS = 230567.1054 EELEC = -2880268.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 85315.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644337.8272 EKtot = 488183.6947 EPtot = -2132521.5220 BOND = 20418.6586 ANGLE = 54217.1435 DIHED = 76423.2478 1-4 NB = 25291.1286 1-4 EEL = 341510.7958 VDWAALS = 230424.3280 EELEC = -2880806.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 85316.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644334.1379 EKtot = 487759.9226 EPtot = -2132094.0605 BOND = 20632.3105 ANGLE = 54332.7000 DIHED = 76105.1510 1-4 NB = 25203.2144 1-4 EEL = 341161.9153 VDWAALS = 229821.7287 EELEC = -2879351.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 85317.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644337.9282 EKtot = 487608.5244 EPtot = -2131946.4526 BOND = 20701.5905 ANGLE = 54192.9748 DIHED = 76349.5973 1-4 NB = 25261.1414 1-4 EEL = 341368.9529 VDWAALS = 230663.6487 EELEC = -2880484.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 85318.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644339.5669 EKtot = 487409.1324 EPtot = -2131748.6993 BOND = 20437.2313 ANGLE = 54344.8133 DIHED = 76230.9273 1-4 NB = 25304.8630 1-4 EEL = 341226.9147 VDWAALS = 230005.1679 EELEC = -2879298.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 85319.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644334.3021 EKtot = 487268.7066 EPtot = -2131603.0087 BOND = 20424.4376 ANGLE = 54251.2031 DIHED = 76180.5387 1-4 NB = 25367.7393 1-4 EEL = 341596.5522 VDWAALS = 229093.7411 EELEC = -2878517.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 85320.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644335.1721 EKtot = 487900.1504 EPtot = -2132235.3225 BOND = 20384.5441 ANGLE = 54026.0116 DIHED = 76257.0428 1-4 NB = 25391.6078 1-4 EEL = 341396.7511 VDWAALS = 230710.8643 EELEC = -2880402.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 85321.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644333.4586 EKtot = 487602.6723 EPtot = -2131936.1308 BOND = 20384.1947 ANGLE = 54356.2871 DIHED = 76365.7074 1-4 NB = 25285.4015 1-4 EEL = 341560.8046 VDWAALS = 230530.4764 EELEC = -2880419.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 85322.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644341.4798 EKtot = 487290.4057 EPtot = -2131631.8855 BOND = 20501.2484 ANGLE = 54307.2962 DIHED = 76427.8512 1-4 NB = 25255.9259 1-4 EEL = 341348.3945 VDWAALS = 230849.9025 EELEC = -2880322.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 85323.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644334.1355 EKtot = 488549.7100 EPtot = -2132883.8455 BOND = 20726.0551 ANGLE = 54257.8414 DIHED = 76275.9576 1-4 NB = 25164.7665 1-4 EEL = 341210.3104 VDWAALS = 230209.7329 EELEC = -2880728.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 85324.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644337.2266 EKtot = 487600.5785 EPtot = -2131937.8051 BOND = 20429.8063 ANGLE = 54395.0062 DIHED = 76248.3858 1-4 NB = 25226.5369 1-4 EEL = 341103.7915 VDWAALS = 229769.2187 EELEC = -2879110.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 85325.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644343.0661 EKtot = 487936.3276 EPtot = -2132279.3938 BOND = 20544.1033 ANGLE = 54504.1713 DIHED = 76174.0046 1-4 NB = 25269.7554 1-4 EEL = 341164.7750 VDWAALS = 231573.0691 EELEC = -2881509.2724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 85326.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644344.4339 EKtot = 487979.2948 EPtot = -2132323.7287 BOND = 20398.1723 ANGLE = 54539.3858 DIHED = 76389.4355 1-4 NB = 25226.3670 1-4 EEL = 341222.3056 VDWAALS = 230777.3019 EELEC = -2880876.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 85327.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644336.0427 EKtot = 487615.6629 EPtot = -2131951.7056 BOND = 20418.9219 ANGLE = 54875.1485 DIHED = 76201.5913 1-4 NB = 25200.5850 1-4 EEL = 341422.7372 VDWAALS = 231409.8191 EELEC = -2881480.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 85328.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644337.7555 EKtot = 487560.0236 EPtot = -2131897.7791 BOND = 20614.5875 ANGLE = 54579.3925 DIHED = 76243.8587 1-4 NB = 25236.0178 1-4 EEL = 341573.2803 VDWAALS = 231918.3172 EELEC = -2882063.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 85329.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644339.1975 EKtot = 487794.0739 EPtot = -2132133.2714 BOND = 20452.1666 ANGLE = 54743.9344 DIHED = 76308.7032 1-4 NB = 25195.2041 1-4 EEL = 341123.2809 VDWAALS = 230243.0127 EELEC = -2880199.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 85330.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644335.2652 EKtot = 487543.7327 EPtot = -2131878.9979 BOND = 20648.7172 ANGLE = 54444.5694 DIHED = 76109.3526 1-4 NB = 25288.7043 1-4 EEL = 341609.0044 VDWAALS = 230691.3311 EELEC = -2880670.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 85331.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644333.3678 EKtot = 487383.2131 EPtot = -2131716.5809 BOND = 20618.5135 ANGLE = 54433.2889 DIHED = 76365.3164 1-4 NB = 25341.9816 1-4 EEL = 341498.3535 VDWAALS = 231098.8459 EELEC = -2881072.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 85332.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644341.1676 EKtot = 488494.1769 EPtot = -2132835.3445 BOND = 20387.0470 ANGLE = 54211.5626 DIHED = 76189.3018 1-4 NB = 25275.8227 1-4 EEL = 341573.1638 VDWAALS = 229822.4113 EELEC = -2880294.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 85333.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644338.7228 EKtot = 487930.9456 EPtot = -2132269.6684 BOND = 20557.9866 ANGLE = 54447.9621 DIHED = 76165.4571 1-4 NB = 25103.6645 1-4 EEL = 341087.9187 VDWAALS = 230202.4584 EELEC = -2879835.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 85334.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644338.9956 EKtot = 487401.5534 EPtot = -2131740.5490 BOND = 20534.1269 ANGLE = 54325.1214 DIHED = 76265.8214 1-4 NB = 25268.2619 1-4 EEL = 341396.4244 VDWAALS = 231901.2139 EELEC = -2881431.5190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 85335.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644341.0547 EKtot = 488212.1828 EPtot = -2132553.2375 BOND = 20465.0944 ANGLE = 54534.5778 DIHED = 76372.7933 1-4 NB = 25132.4713 1-4 EEL = 341318.6475 VDWAALS = 230511.4733 EELEC = -2880888.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 85336.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644339.5082 EKtot = 488029.8918 EPtot = -2132369.4000 BOND = 20394.8878 ANGLE = 54646.4024 DIHED = 76359.6174 1-4 NB = 25222.2480 1-4 EEL = 341221.2495 VDWAALS = 231775.6760 EELEC = -2881989.4811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 85337.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644336.9858 EKtot = 487968.5875 EPtot = -2132305.5733 BOND = 20610.0380 ANGLE = 54428.9204 DIHED = 76183.9948 1-4 NB = 25313.7114 1-4 EEL = 341439.1448 VDWAALS = 230385.5656 EELEC = -2880666.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 85338.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644336.2460 EKtot = 487578.0419 EPtot = -2131914.2879 BOND = 20438.9952 ANGLE = 54345.0863 DIHED = 76253.4716 1-4 NB = 25360.6750 1-4 EEL = 341431.7108 VDWAALS = 232743.3598 EELEC = -2882487.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 85339.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644331.5955 EKtot = 487204.3937 EPtot = -2131535.9893 BOND = 20598.1359 ANGLE = 54347.4640 DIHED = 76217.5161 1-4 NB = 25290.2369 1-4 EEL = 341343.1479 VDWAALS = 230280.2414 EELEC = -2879612.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 85340.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644335.2706 EKtot = 487864.0584 EPtot = -2132199.3289 BOND = 20499.5052 ANGLE = 54507.4959 DIHED = 76231.0227 1-4 NB = 25346.0354 1-4 EEL = 341605.7410 VDWAALS = 229671.1781 EELEC = -2880060.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 85341.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644332.8272 EKtot = 487890.5602 EPtot = -2132223.3875 BOND = 20256.4248 ANGLE = 54707.7360 DIHED = 76073.3400 1-4 NB = 25302.0891 1-4 EEL = 341368.6579 VDWAALS = 230313.2479 EELEC = -2880244.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 85342.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644333.8382 EKtot = 487079.3360 EPtot = -2131413.1742 BOND = 20321.1044 ANGLE = 54428.8790 DIHED = 76197.2865 1-4 NB = 25463.2989 1-4 EEL = 341370.2249 VDWAALS = 230020.9587 EELEC = -2879214.9265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 85343.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644333.7524 EKtot = 487054.6661 EPtot = -2131388.4185 BOND = 20782.9416 ANGLE = 54181.6557 DIHED = 76356.3111 1-4 NB = 25250.1558 1-4 EEL = 341302.8768 VDWAALS = 230244.0995 EELEC = -2879506.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 85344.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644336.9933 EKtot = 487568.2130 EPtot = -2131905.2063 BOND = 20501.1774 ANGLE = 54365.1045 DIHED = 76270.0138 1-4 NB = 25384.5960 1-4 EEL = 341240.0945 VDWAALS = 231761.3392 EELEC = -2881427.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 85345.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644332.0320 EKtot = 487743.3885 EPtot = -2132075.4205 BOND = 20569.2895 ANGLE = 54339.0512 DIHED = 76217.4511 1-4 NB = 25336.1851 1-4 EEL = 341284.9976 VDWAALS = 230536.3084 EELEC = -2880358.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 85346.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644335.5493 EKtot = 488321.8387 EPtot = -2132657.3881 BOND = 20854.1031 ANGLE = 54374.0318 DIHED = 76226.9535 1-4 NB = 25253.3247 1-4 EEL = 341121.1435 VDWAALS = 232143.4033 EELEC = -2882630.3479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 85347.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644338.5529 EKtot = 487962.0752 EPtot = -2132300.6280 BOND = 20424.2224 ANGLE = 54390.2520 DIHED = 76252.7151 1-4 NB = 25339.8362 1-4 EEL = 341599.5354 VDWAALS = 230790.1169 EELEC = -2881097.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 85348.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644336.6692 EKtot = 488310.1316 EPtot = -2132646.8008 BOND = 20518.3713 ANGLE = 54306.6962 DIHED = 76154.6379 1-4 NB = 25246.1637 1-4 EEL = 341267.5263 VDWAALS = 230385.8853 EELEC = -2880526.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 85349.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644334.7767 EKtot = 487900.9129 EPtot = -2132235.6896 BOND = 20541.6040 ANGLE = 54578.3034 DIHED = 76199.4342 1-4 NB = 25163.0334 1-4 EEL = 341309.6124 VDWAALS = 231444.7761 EELEC = -2881472.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 85350.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644338.1818 EKtot = 487643.3429 EPtot = -2131981.5247 BOND = 20620.5585 ANGLE = 54197.3866 DIHED = 76093.2889 1-4 NB = 25162.2577 1-4 EEL = 341141.7838 VDWAALS = 231339.0439 EELEC = -2880535.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 85351.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644334.3083 EKtot = 487591.1089 EPtot = -2131925.4173 BOND = 20466.3823 ANGLE = 54310.4001 DIHED = 76284.6416 1-4 NB = 25184.7684 1-4 EEL = 341342.8816 VDWAALS = 230258.1583 EELEC = -2879772.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 85352.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644332.9937 EKtot = 487272.6128 EPtot = -2131605.6065 BOND = 20592.5138 ANGLE = 54234.6949 DIHED = 76236.8095 1-4 NB = 25223.9568 1-4 EEL = 341240.9026 VDWAALS = 231150.8840 EELEC = -2880285.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 85353.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644332.7213 EKtot = 487615.3789 EPtot = -2131948.1002 BOND = 20436.2228 ANGLE = 54516.4413 DIHED = 76265.0214 1-4 NB = 25286.2860 1-4 EEL = 341183.9124 VDWAALS = 231006.2296 EELEC = -2880642.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 85354.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644338.1723 EKtot = 487642.6223 EPtot = -2131980.7946 BOND = 20456.2493 ANGLE = 54321.6336 DIHED = 76144.8380 1-4 NB = 25316.8569 1-4 EEL = 341484.6861 VDWAALS = 231303.3792 EELEC = -2881008.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 85355.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644339.7791 EKtot = 487709.5540 EPtot = -2132049.3330 BOND = 20352.0011 ANGLE = 54233.1456 DIHED = 76387.8181 1-4 NB = 25304.6155 1-4 EEL = 341258.5335 VDWAALS = 230369.4129 EELEC = -2879954.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 85356.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644339.0872 EKtot = 488154.8718 EPtot = -2132493.9589 BOND = 20408.8569 ANGLE = 54165.9319 DIHED = 76150.1869 1-4 NB = 25215.5957 1-4 EEL = 341634.8837 VDWAALS = 231979.2540 EELEC = -2882048.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 85357.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644334.3841 EKtot = 488054.3722 EPtot = -2132388.7563 BOND = 20630.2945 ANGLE = 54360.2209 DIHED = 76170.1025 1-4 NB = 25212.7548 1-4 EEL = 341231.1928 VDWAALS = 230486.7868 EELEC = -2880480.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 85358.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644337.6582 EKtot = 487571.4401 EPtot = -2131909.0983 BOND = 20385.9086 ANGLE = 54353.8716 DIHED = 76351.9941 1-4 NB = 25324.3894 1-4 EEL = 341222.3775 VDWAALS = 230979.4877 EELEC = -2880527.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 85359.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644342.7983 EKtot = 488446.8501 EPtot = -2132789.6484 BOND = 20333.0487 ANGLE = 54389.3339 DIHED = 76284.8371 1-4 NB = 25213.8466 1-4 EEL = 341340.2638 VDWAALS = 231204.2947 EELEC = -2881555.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 85360.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644333.0767 EKtot = 487473.6114 EPtot = -2131806.6881 BOND = 20653.6670 ANGLE = 54312.9182 DIHED = 76234.6196 1-4 NB = 25411.0419 1-4 EEL = 341387.5880 VDWAALS = 229466.5454 EELEC = -2879273.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 85361.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644337.1167 EKtot = 487971.8337 EPtot = -2132308.9504 BOND = 20384.1406 ANGLE = 54264.0720 DIHED = 76325.7216 1-4 NB = 25283.1479 1-4 EEL = 341354.1082 VDWAALS = 230725.4129 EELEC = -2880645.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 85362.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644344.5330 EKtot = 488188.5885 EPtot = -2132533.1214 BOND = 20420.8695 ANGLE = 54209.2721 DIHED = 76248.7252 1-4 NB = 25320.4215 1-4 EEL = 341082.9057 VDWAALS = 231004.4758 EELEC = -2880819.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 85363.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644338.2979 EKtot = 487693.7453 EPtot = -2132032.0432 BOND = 20578.0146 ANGLE = 54328.3649 DIHED = 76309.9208 1-4 NB = 25289.2450 1-4 EEL = 341129.9946 VDWAALS = 230413.3561 EELEC = -2880080.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 85364.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644339.6371 EKtot = 487653.9295 EPtot = -2131993.5666 BOND = 20582.0110 ANGLE = 54429.5950 DIHED = 76304.7718 1-4 NB = 25226.3685 1-4 EEL = 341284.7557 VDWAALS = 229125.5022 EELEC = -2878946.5708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 85365.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644338.1829 EKtot = 487666.9133 EPtot = -2132005.0962 BOND = 20758.4172 ANGLE = 54321.2079 DIHED = 76439.6029 1-4 NB = 25127.0569 1-4 EEL = 341158.8742 VDWAALS = 231266.0959 EELEC = -2881076.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 85366.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644332.3907 EKtot = 487562.6909 EPtot = -2131895.0816 BOND = 20378.2340 ANGLE = 54813.8077 DIHED = 76502.2690 1-4 NB = 25200.7732 1-4 EEL = 341412.4363 VDWAALS = 229429.2110 EELEC = -2879631.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 85367.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644333.7668 EKtot = 486900.2273 EPtot = -2131233.9942 BOND = 20553.7945 ANGLE = 54283.0446 DIHED = 76322.0960 1-4 NB = 25283.5372 1-4 EEL = 341204.5267 VDWAALS = 230557.0270 EELEC = -2879438.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 85368.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644340.7250 EKtot = 488319.6841 EPtot = -2132660.4091 BOND = 20527.9370 ANGLE = 54448.2952 DIHED = 76401.2068 1-4 NB = 25141.0883 1-4 EEL = 341054.8057 VDWAALS = 231855.1606 EELEC = -2882088.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 85369.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644342.6309 EKtot = 488005.7921 EPtot = -2132348.4230 BOND = 20544.6692 ANGLE = 54592.6266 DIHED = 76327.3294 1-4 NB = 25257.2974 1-4 EEL = 341358.7027 VDWAALS = 230365.8906 EELEC = -2880794.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 85370.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644346.1460 EKtot = 488065.6088 EPtot = -2132411.7548 BOND = 20488.4998 ANGLE = 54500.0502 DIHED = 76165.7860 1-4 NB = 25349.1992 1-4 EEL = 341433.4162 VDWAALS = 230306.9559 EELEC = -2880655.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 85371.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644340.0596 EKtot = 488157.0390 EPtot = -2132497.0986 BOND = 20413.4590 ANGLE = 54474.7049 DIHED = 76390.7932 1-4 NB = 25305.5730 1-4 EEL = 341597.1935 VDWAALS = 231723.8150 EELEC = -2882402.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 85372.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644339.1121 EKtot = 487496.8735 EPtot = -2131835.9856 BOND = 20382.4658 ANGLE = 54594.1317 DIHED = 76184.8497 1-4 NB = 25181.7399 1-4 EEL = 341102.2600 VDWAALS = 230701.4498 EELEC = -2879982.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 85373.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644341.6618 EKtot = 487748.6015 EPtot = -2132090.2633 BOND = 20547.8448 ANGLE = 54513.2465 DIHED = 76370.4029 1-4 NB = 25335.2786 1-4 EEL = 341267.5016 VDWAALS = 231791.2588 EELEC = -2881915.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 85374.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644339.4041 EKtot = 487521.7878 EPtot = -2131861.1918 BOND = 20666.4695 ANGLE = 54612.6557 DIHED = 76197.4366 1-4 NB = 25164.2185 1-4 EEL = 341193.2034 VDWAALS = 229413.6508 EELEC = -2879108.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 85375.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644339.6464 EKtot = 488076.5163 EPtot = -2132416.1626 BOND = 20403.4689 ANGLE = 54298.5397 DIHED = 76387.0321 1-4 NB = 25249.7703 1-4 EEL = 341160.3712 VDWAALS = 231312.5996 EELEC = -2881227.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 85376.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644338.6535 EKtot = 487973.5501 EPtot = -2132312.2037 BOND = 20485.1062 ANGLE = 54377.9921 DIHED = 76142.0148 1-4 NB = 25216.2529 1-4 EEL = 341453.5924 VDWAALS = 230873.2044 EELEC = -2880860.3664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 85377.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644342.3696 EKtot = 488538.5591 EPtot = -2132880.9287 BOND = 20513.1773 ANGLE = 54498.6677 DIHED = 76233.6714 1-4 NB = 25286.8349 1-4 EEL = 341240.8604 VDWAALS = 230560.1178 EELEC = -2881214.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 85378.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644343.3475 EKtot = 487847.1253 EPtot = -2132190.4727 BOND = 20607.3505 ANGLE = 54462.8268 DIHED = 76279.4482 1-4 NB = 25239.6969 1-4 EEL = 340895.3622 VDWAALS = 229888.8187 EELEC = -2879563.9760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 85379.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644335.9130 EKtot = 488293.8921 EPtot = -2132629.8050 BOND = 20463.7731 ANGLE = 54463.1583 DIHED = 76362.5873 1-4 NB = 25251.8611 1-4 EEL = 341417.9513 VDWAALS = 231464.0145 EELEC = -2882053.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 85380.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644336.7965 EKtot = 486766.4991 EPtot = -2131103.2956 BOND = 20802.0666 ANGLE = 54386.7498 DIHED = 76263.2980 1-4 NB = 25348.0647 1-4 EEL = 341467.2909 VDWAALS = 231009.2620 EELEC = -2880380.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 85381.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644334.6696 EKtot = 487419.1860 EPtot = -2131753.8557 BOND = 20666.0047 ANGLE = 54441.3620 DIHED = 76353.3202 1-4 NB = 25219.4684 1-4 EEL = 341163.8615 VDWAALS = 229972.9053 EELEC = -2879570.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 85382.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644335.4369 EKtot = 487431.4539 EPtot = -2131766.8907 BOND = 20612.3141 ANGLE = 54433.7327 DIHED = 76132.0640 1-4 NB = 25304.3178 1-4 EEL = 341588.4440 VDWAALS = 230507.4374 EELEC = -2880345.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 85383.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644342.7594 EKtot = 488739.8665 EPtot = -2133082.6259 BOND = 20464.2218 ANGLE = 54358.2815 DIHED = 76095.5415 1-4 NB = 25202.4528 1-4 EEL = 341496.7675 VDWAALS = 231015.2676 EELEC = -2881715.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 85384.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644342.9804 EKtot = 488302.7795 EPtot = -2132645.7599 BOND = 20496.5907 ANGLE = 54541.7913 DIHED = 76238.2758 1-4 NB = 25246.4620 1-4 EEL = 341173.5234 VDWAALS = 231024.0068 EELEC = -2881366.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 85385.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644347.7005 EKtot = 489011.9873 EPtot = -2133359.6878 BOND = 20382.3931 ANGLE = 54400.1117 DIHED = 76156.0731 1-4 NB = 25327.1322 1-4 EEL = 341287.9166 VDWAALS = 230655.2592 EELEC = -2881568.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 85386.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644333.8817 EKtot = 487914.6319 EPtot = -2132248.5136 BOND = 20788.5873 ANGLE = 54517.1572 DIHED = 76382.2951 1-4 NB = 25198.8705 1-4 EEL = 341464.7357 VDWAALS = 230657.0267 EELEC = -2881257.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 85387.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644341.6994 EKtot = 487968.8139 EPtot = -2132310.5133 BOND = 20375.0836 ANGLE = 54155.2351 DIHED = 76288.6651 1-4 NB = 25413.7701 1-4 EEL = 341498.9962 VDWAALS = 230021.4141 EELEC = -2880063.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 85388.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644337.4520 EKtot = 487528.0299 EPtot = -2131865.4819 BOND = 20488.3717 ANGLE = 54588.3970 DIHED = 76234.4580 1-4 NB = 25272.9843 1-4 EEL = 340969.5375 VDWAALS = 232376.0456 EELEC = -2881795.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 85389.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644335.5640 EKtot = 488674.8823 EPtot = -2133010.4462 BOND = 20421.7323 ANGLE = 54102.3277 DIHED = 76276.3475 1-4 NB = 25285.8038 1-4 EEL = 341228.0796 VDWAALS = 229958.3023 EELEC = -2880283.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 85390.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644335.3275 EKtot = 486789.4555 EPtot = -2131124.7830 BOND = 20665.2762 ANGLE = 54304.1854 DIHED = 76167.4759 1-4 NB = 25211.3290 1-4 EEL = 341288.0679 VDWAALS = 229787.2921 EELEC = -2878548.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 85391.000 TEMP(K) = 319.74 PRESS = 0.0 Etot = -1644340.0535 EKtot = 489117.7982 EPtot = -2133457.8516 BOND = 20358.9210 ANGLE = 54287.6220 DIHED = 76113.9125 1-4 NB = 25334.8774 1-4 EEL = 341234.1904 VDWAALS = 230639.0363 EELEC = -2881426.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 85392.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644334.7578 EKtot = 487950.5398 EPtot = -2132285.2977 BOND = 20341.0485 ANGLE = 54401.5814 DIHED = 76241.3833 1-4 NB = 25212.5266 1-4 EEL = 341255.5510 VDWAALS = 230310.9592 EELEC = -2880048.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 85393.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644337.1426 EKtot = 488058.1070 EPtot = -2132395.2496 BOND = 20839.7264 ANGLE = 54012.6764 DIHED = 76225.2241 1-4 NB = 25255.8237 1-4 EEL = 341265.7649 VDWAALS = 231584.7222 EELEC = -2881579.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 85394.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644340.3564 EKtot = 488195.3924 EPtot = -2132535.7488 BOND = 20528.0334 ANGLE = 54249.2853 DIHED = 76268.0000 1-4 NB = 25248.7468 1-4 EEL = 341307.4451 VDWAALS = 231110.0575 EELEC = -2881247.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 85395.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644335.6311 EKtot = 487720.5634 EPtot = -2132056.1945 BOND = 20377.6999 ANGLE = 54046.4711 DIHED = 76073.9240 1-4 NB = 25352.1395 1-4 EEL = 341412.3828 VDWAALS = 230972.1277 EELEC = -2880290.9396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 85396.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644337.7883 EKtot = 487883.1355 EPtot = -2132220.9237 BOND = 20427.4398 ANGLE = 54171.2530 DIHED = 76198.0995 1-4 NB = 25200.1229 1-4 EEL = 341290.6165 VDWAALS = 230942.8476 EELEC = -2880451.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 85397.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644332.1234 EKtot = 487849.1822 EPtot = -2132181.3056 BOND = 20479.8361 ANGLE = 54514.8063 DIHED = 76281.1121 1-4 NB = 25248.1965 1-4 EEL = 341220.8800 VDWAALS = 230884.7739 EELEC = -2880810.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 85398.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644337.9624 EKtot = 488728.6841 EPtot = -2133066.6466 BOND = 20212.7551 ANGLE = 54105.8807 DIHED = 76164.8406 1-4 NB = 25311.8520 1-4 EEL = 341289.7860 VDWAALS = 231137.2482 EELEC = -2881289.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 85399.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644338.4927 EKtot = 487977.4204 EPtot = -2132315.9131 BOND = 20298.4933 ANGLE = 54267.5639 DIHED = 76172.6665 1-4 NB = 25469.9529 1-4 EEL = 341331.0569 VDWAALS = 230380.1507 EELEC = -2880235.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 85400.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644339.3499 EKtot = 488097.8459 EPtot = -2132437.1957 BOND = 20355.7008 ANGLE = 54153.7290 DIHED = 76363.6128 1-4 NB = 25277.5444 1-4 EEL = 341305.2035 VDWAALS = 230155.8478 EELEC = -2880048.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4331E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 85400.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644342.0916 EKtot = 487874.7864 EPtot = -2132216.8780 BOND = 20474.3466 ANGLE = 54341.5783 DIHED = 76255.9601 1-4 NB = 25256.8384 1-4 EEL = 341362.3649 VDWAALS = 230623.8422 EELEC = -2880531.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 85400.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 4.6431 EKtot = 466.5493 EPtot = 467.5128 BOND = 123.5153 ANGLE = 185.7854 DIHED = 103.3409 1-4 NB = 70.1556 1-4 EEL = 170.4505 VDWAALS = 724.4708 EELEC = 933.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.4460 Ewald error estimate: 0.1973E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10748.77 23.99 | Nonbond 31958.08 71.34 | Bond 12.16 0.03 | Angle 94.20 0.21 | Dihedral 387.77 0.87 | Shake 813.03 1.81 | RunMD 785.11 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44799.73 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4155.66 9.28 | Build List 1409.01 3.15 | --------------------------------- | Total 5564.67 12.42 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16444.97 36.71 | Exclude Masked 475.87 1.06 | Other 1467.29 3.28 | --------------------------------- | Total 18388.14 41.05 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 503.47 1.12 | Grid Charges 545.51 1.22 | Scalar Sum 1982.05 4.42 | Gradient Sum 944.01 2.11 | FFT 3802.93 8.49 | --------------------------------- | Total 7777.96 17.36 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.69 0.47 | Image Reassign 17.66 0.04 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 226.94 0.51 | Master Setup CPU time: 5.96 seconds | Master NonSetup CPU time: 46838.14 seconds | Master Total CPU time: 46844.09 seconds 13.01 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46924 seconds | Master Total wall time: 46930 seconds 13.04 hours