------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/24/2008 at 11:36:22 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod189.out | INPCRD: 123_1SVT_chainA_apo_prod188.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod189.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod189.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &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 = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 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 = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 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 =185800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 185801.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318173.7062 EKtot = 78026.6599 EPtot = -396200.3661 BOND = 1393.0865 ANGLE = 3629.4299 DIHED = 5352.9275 1-4 NB = 1789.6521 1-4 EEL = 24294.2108 VDWAALS = 52153.8420 EELEC = -484813.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 185802.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318173.7920 EKtot = 78283.8743 EPtot = -396457.6663 BOND = 1432.1199 ANGLE = 3652.9016 DIHED = 5372.0204 1-4 NB = 1776.4832 1-4 EEL = 24301.6153 VDWAALS = 52604.6385 EELEC = -485597.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 185803.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318174.3861 EKtot = 77789.2940 EPtot = -395963.6801 BOND = 1370.6705 ANGLE = 3724.3881 DIHED = 5359.2503 1-4 NB = 1756.1159 1-4 EEL = 24301.0188 VDWAALS = 52317.0580 EELEC = -484792.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 185804.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318174.1317 EKtot = 78103.3951 EPtot = -396277.5268 BOND = 1344.4486 ANGLE = 3668.5703 DIHED = 5344.8694 1-4 NB = 1758.2579 1-4 EEL = 24348.7821 VDWAALS = 52351.5035 EELEC = -485093.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 185805.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318173.8867 EKtot = 78275.3243 EPtot = -396449.2110 BOND = 1397.4111 ANGLE = 3721.2438 DIHED = 5375.7530 1-4 NB = 1755.0897 1-4 EEL = 24279.8726 VDWAALS = 52692.5759 EELEC = -485671.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 185806.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318173.4606 EKtot = 78411.7150 EPtot = -396585.1756 BOND = 1386.0787 ANGLE = 3626.5165 DIHED = 5421.1269 1-4 NB = 1783.2605 1-4 EEL = 24392.5786 VDWAALS = 52469.5367 EELEC = -485664.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 185807.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318171.1641 EKtot = 77998.4510 EPtot = -396169.6151 BOND = 1388.1056 ANGLE = 3739.1658 DIHED = 5395.0509 1-4 NB = 1780.9473 1-4 EEL = 24389.7731 VDWAALS = 52290.8524 EELEC = -485153.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 185808.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.0301 EKtot = 78051.0669 EPtot = -396224.0970 BOND = 1402.5142 ANGLE = 3640.0802 DIHED = 5398.1674 1-4 NB = 1785.7476 1-4 EEL = 24362.9201 VDWAALS = 52496.5460 EELEC = -485310.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 185809.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.7282 EKtot = 78052.8446 EPtot = -396225.5729 BOND = 1394.4408 ANGLE = 3725.3919 DIHED = 5391.9956 1-4 NB = 1813.2949 1-4 EEL = 24377.2611 VDWAALS = 52021.7775 EELEC = -484949.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 185810.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.0512 EKtot = 77922.9821 EPtot = -396095.0333 BOND = 1449.6708 ANGLE = 3713.3885 DIHED = 5371.9177 1-4 NB = 1801.4419 1-4 EEL = 24263.9860 VDWAALS = 52638.0679 EELEC = -485333.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 185811.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318173.0632 EKtot = 77939.9939 EPtot = -396113.0571 BOND = 1394.4586 ANGLE = 3722.3417 DIHED = 5369.8002 1-4 NB = 1807.7974 1-4 EEL = 24329.6226 VDWAALS = 52165.7771 EELEC = -484902.8545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 185812.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318172.8671 EKtot = 77955.8597 EPtot = -396128.7268 BOND = 1378.3402 ANGLE = 3710.4329 DIHED = 5354.7917 1-4 NB = 1810.4318 1-4 EEL = 24358.6518 VDWAALS = 52754.9764 EELEC = -485496.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 185813.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318173.4797 EKtot = 78323.0530 EPtot = -396496.5327 BOND = 1385.1395 ANGLE = 3726.9414 DIHED = 5344.4253 1-4 NB = 1776.4682 1-4 EEL = 24317.8571 VDWAALS = 52357.4562 EELEC = -485404.8204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 185814.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318172.8652 EKtot = 78249.1238 EPtot = -396421.9890 BOND = 1446.8140 ANGLE = 3718.0846 DIHED = 5401.6352 1-4 NB = 1763.4443 1-4 EEL = 24319.3962 VDWAALS = 52322.1752 EELEC = -485393.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 185815.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318173.0181 EKtot = 77898.5765 EPtot = -396071.5946 BOND = 1397.6007 ANGLE = 3660.6565 DIHED = 5383.6118 1-4 NB = 1790.3134 1-4 EEL = 24318.4430 VDWAALS = 52580.1353 EELEC = -485202.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 185816.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -318174.1491 EKtot = 78621.2883 EPtot = -396795.4374 BOND = 1391.5560 ANGLE = 3745.2338 DIHED = 5405.6840 1-4 NB = 1776.2247 1-4 EEL = 24305.1028 VDWAALS = 52364.0936 EELEC = -485783.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 185817.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318174.3506 EKtot = 77960.2617 EPtot = -396134.6123 BOND = 1393.7563 ANGLE = 3713.1819 DIHED = 5371.9008 1-4 NB = 1814.3167 1-4 EEL = 24339.5203 VDWAALS = 52030.4940 EELEC = -484797.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 185818.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318176.0346 EKtot = 78214.3164 EPtot = -396390.3509 BOND = 1411.4901 ANGLE = 3676.1675 DIHED = 5391.5676 1-4 NB = 1746.2429 1-4 EEL = 24321.7576 VDWAALS = 53313.7316 EELEC = -486251.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 185819.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.0021 EKtot = 78061.8258 EPtot = -396234.8279 BOND = 1420.6324 ANGLE = 3680.6788 DIHED = 5352.2092 1-4 NB = 1797.8804 1-4 EEL = 24409.0561 VDWAALS = 52651.5861 EELEC = -485546.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 185820.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.8997 EKtot = 78013.0331 EPtot = -396185.9327 BOND = 1370.0096 ANGLE = 3870.7801 DIHED = 5379.5376 1-4 NB = 1796.8157 1-4 EEL = 24279.8565 VDWAALS = 52465.1304 EELEC = -485348.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 185821.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318173.1363 EKtot = 78079.4821 EPtot = -396252.6184 BOND = 1431.9582 ANGLE = 3681.1707 DIHED = 5373.2681 1-4 NB = 1756.0992 1-4 EEL = 24328.7884 VDWAALS = 52547.1870 EELEC = -485371.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 185822.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.1821 EKtot = 78028.7710 EPtot = -396200.9531 BOND = 1382.9103 ANGLE = 3766.9013 DIHED = 5392.9752 1-4 NB = 1758.7683 1-4 EEL = 24324.7160 VDWAALS = 52636.2987 EELEC = -485463.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 185823.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318175.0146 EKtot = 78134.9952 EPtot = -396310.0098 BOND = 1440.8878 ANGLE = 3638.6275 DIHED = 5358.5498 1-4 NB = 1772.7870 1-4 EEL = 24331.5468 VDWAALS = 52545.9799 EELEC = -485398.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 185824.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318172.1301 EKtot = 78140.4936 EPtot = -396312.6237 BOND = 1345.2070 ANGLE = 3768.6370 DIHED = 5400.9710 1-4 NB = 1784.5581 1-4 EEL = 24310.3356 VDWAALS = 52187.4843 EELEC = -485109.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 185825.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318171.9494 EKtot = 78067.3232 EPtot = -396239.2726 BOND = 1405.2611 ANGLE = 3743.6575 DIHED = 5420.6068 1-4 NB = 1800.2861 1-4 EEL = 24356.2229 VDWAALS = 52865.8158 EELEC = -485831.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 185826.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318173.2975 EKtot = 78372.8669 EPtot = -396546.1644 BOND = 1455.6915 ANGLE = 3723.0857 DIHED = 5383.5181 1-4 NB = 1760.9737 1-4 EEL = 24302.9678 VDWAALS = 51904.3090 EELEC = -485076.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 185827.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318172.7480 EKtot = 78002.9143 EPtot = -396175.6624 BOND = 1412.8408 ANGLE = 3806.8050 DIHED = 5355.0441 1-4 NB = 1790.7919 1-4 EEL = 24285.1995 VDWAALS = 52440.4032 EELEC = -485266.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 185828.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.1194 EKtot = 77952.7713 EPtot = -396125.8907 BOND = 1427.6536 ANGLE = 3769.7740 DIHED = 5371.7518 1-4 NB = 1770.6763 1-4 EEL = 24383.7421 VDWAALS = 51945.5172 EELEC = -484795.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 185829.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318172.9723 EKtot = 78593.1420 EPtot = -396766.1143 BOND = 1434.0854 ANGLE = 3758.4018 DIHED = 5371.2540 1-4 NB = 1771.1174 1-4 EEL = 24337.4212 VDWAALS = 52376.8352 EELEC = -485815.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 185830.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318174.2961 EKtot = 78211.1115 EPtot = -396385.4077 BOND = 1434.8518 ANGLE = 3643.3644 DIHED = 5388.0207 1-4 NB = 1787.1800 1-4 EEL = 24342.4257 VDWAALS = 52741.5957 EELEC = -485722.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 185831.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318173.7864 EKtot = 78259.8023 EPtot = -396433.5887 BOND = 1400.6319 ANGLE = 3677.9993 DIHED = 5365.5534 1-4 NB = 1806.7909 1-4 EEL = 24271.1306 VDWAALS = 52559.2934 EELEC = -485514.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 185832.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318172.2828 EKtot = 78326.5556 EPtot = -396498.8384 BOND = 1370.7793 ANGLE = 3717.9650 DIHED = 5372.8243 1-4 NB = 1812.7694 1-4 EEL = 24324.6687 VDWAALS = 52119.5548 EELEC = -485217.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 185833.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318170.6088 EKtot = 77867.5116 EPtot = -396038.1204 BOND = 1431.0729 ANGLE = 3762.2362 DIHED = 5391.8314 1-4 NB = 1802.3412 1-4 EEL = 24343.9518 VDWAALS = 52755.5233 EELEC = -485525.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 185834.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318172.9809 EKtot = 78316.1606 EPtot = -396489.1415 BOND = 1375.9190 ANGLE = 3673.2412 DIHED = 5373.5837 1-4 NB = 1795.6148 1-4 EEL = 24388.5403 VDWAALS = 52602.0102 EELEC = -485698.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 185835.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318173.3963 EKtot = 78221.6289 EPtot = -396395.0252 BOND = 1381.9117 ANGLE = 3662.0662 DIHED = 5351.6098 1-4 NB = 1782.9073 1-4 EEL = 24319.1447 VDWAALS = 52292.6542 EELEC = -485185.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 185836.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318173.7908 EKtot = 78325.2394 EPtot = -396499.0302 BOND = 1415.0880 ANGLE = 3809.7954 DIHED = 5363.1249 1-4 NB = 1754.8712 1-4 EEL = 24283.5032 VDWAALS = 52872.4717 EELEC = -485997.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 185837.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318175.4058 EKtot = 78112.5567 EPtot = -396287.9625 BOND = 1389.5508 ANGLE = 3684.7325 DIHED = 5435.8265 1-4 NB = 1798.4715 1-4 EEL = 24363.1341 VDWAALS = 52282.9331 EELEC = -485242.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 185838.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318174.1427 EKtot = 77974.4142 EPtot = -396148.5569 BOND = 1369.4072 ANGLE = 3711.7986 DIHED = 5371.9616 1-4 NB = 1824.2719 1-4 EEL = 24357.9706 VDWAALS = 52083.2065 EELEC = -484867.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 185839.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318172.4425 EKtot = 77924.9228 EPtot = -396097.3653 BOND = 1371.4642 ANGLE = 3768.7202 DIHED = 5377.9027 1-4 NB = 1756.1403 1-4 EEL = 24281.0734 VDWAALS = 52292.1638 EELEC = -484944.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 185840.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318175.1841 EKtot = 78501.3741 EPtot = -396676.5582 BOND = 1389.0732 ANGLE = 3706.0787 DIHED = 5375.2208 1-4 NB = 1797.8262 1-4 EEL = 24361.2218 VDWAALS = 52570.8324 EELEC = -485876.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 185841.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318173.7540 EKtot = 77958.4641 EPtot = -396132.2182 BOND = 1402.4499 ANGLE = 3671.7591 DIHED = 5396.4292 1-4 NB = 1808.9011 1-4 EEL = 24286.6499 VDWAALS = 52500.9907 EELEC = -485199.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 185842.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318174.4390 EKtot = 78156.7423 EPtot = -396331.1813 BOND = 1367.9542 ANGLE = 3643.3858 DIHED = 5422.6770 1-4 NB = 1766.5477 1-4 EEL = 24343.9221 VDWAALS = 52774.8763 EELEC = -485650.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 185843.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318172.8640 EKtot = 77829.3108 EPtot = -396002.1748 BOND = 1388.5906 ANGLE = 3687.3321 DIHED = 5391.0938 1-4 NB = 1787.5721 1-4 EEL = 24318.2602 VDWAALS = 52074.0856 EELEC = -484649.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 185844.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318173.4130 EKtot = 78357.5709 EPtot = -396530.9839 BOND = 1378.7916 ANGLE = 3686.2517 DIHED = 5384.4925 1-4 NB = 1799.9415 1-4 EEL = 24341.9670 VDWAALS = 52150.9554 EELEC = -485273.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 185845.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318172.7826 EKtot = 78231.6610 EPtot = -396404.4436 BOND = 1456.6198 ANGLE = 3601.4939 DIHED = 5373.5628 1-4 NB = 1782.3421 1-4 EEL = 24319.6116 VDWAALS = 52784.7534 EELEC = -485722.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 185846.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318172.7477 EKtot = 77862.1116 EPtot = -396034.8592 BOND = 1340.4053 ANGLE = 3743.5148 DIHED = 5398.1222 1-4 NB = 1769.2694 1-4 EEL = 24317.8354 VDWAALS = 52476.7160 EELEC = -485080.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 185847.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318173.6697 EKtot = 78017.8794 EPtot = -396191.5491 BOND = 1380.9734 ANGLE = 3711.2930 DIHED = 5420.9343 1-4 NB = 1755.9505 1-4 EEL = 24276.9798 VDWAALS = 52426.3631 EELEC = -485164.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 185848.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318174.5610 EKtot = 78368.5183 EPtot = -396543.0793 BOND = 1380.7563 ANGLE = 3603.9941 DIHED = 5357.7699 1-4 NB = 1761.6377 1-4 EEL = 24298.4803 VDWAALS = 52192.8822 EELEC = -485138.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 185849.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318174.3249 EKtot = 78131.6790 EPtot = -396306.0038 BOND = 1387.8999 ANGLE = 3700.3821 DIHED = 5389.2830 1-4 NB = 1797.8554 1-4 EEL = 24374.2799 VDWAALS = 52598.1201 EELEC = -485553.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 185850.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.8557 EKtot = 78048.7787 EPtot = -396221.6343 BOND = 1398.7752 ANGLE = 3684.1251 DIHED = 5360.7475 1-4 NB = 1754.9679 1-4 EEL = 24341.7725 VDWAALS = 52721.2803 EELEC = -485483.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 185851.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318174.0908 EKtot = 78094.8177 EPtot = -396268.9085 BOND = 1355.7951 ANGLE = 3660.6521 DIHED = 5376.3820 1-4 NB = 1796.1042 1-4 EEL = 24332.7796 VDWAALS = 52207.1030 EELEC = -484997.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 185852.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318173.2671 EKtot = 77982.5384 EPtot = -396155.8055 BOND = 1344.7787 ANGLE = 3604.8925 DIHED = 5382.1288 1-4 NB = 1797.9243 1-4 EEL = 24371.0569 VDWAALS = 52300.2696 EELEC = -484956.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 185853.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318173.2973 EKtot = 78285.8400 EPtot = -396459.1374 BOND = 1372.0455 ANGLE = 3691.3760 DIHED = 5425.0732 1-4 NB = 1776.7249 1-4 EEL = 24279.4388 VDWAALS = 52465.6032 EELEC = -485469.3991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 185854.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.9440 EKtot = 78146.2175 EPtot = -396319.1615 BOND = 1408.9398 ANGLE = 3724.1008 DIHED = 5415.5064 1-4 NB = 1786.2788 1-4 EEL = 24312.5424 VDWAALS = 52903.7841 EELEC = -485870.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 185855.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318174.4420 EKtot = 77930.9262 EPtot = -396105.3681 BOND = 1387.3060 ANGLE = 3677.8484 DIHED = 5362.2804 1-4 NB = 1845.0619 1-4 EEL = 24328.7491 VDWAALS = 52895.7949 EELEC = -485602.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 185856.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318174.5564 EKtot = 77998.0621 EPtot = -396172.6186 BOND = 1364.6701 ANGLE = 3661.9878 DIHED = 5356.3090 1-4 NB = 1812.2002 1-4 EEL = 24352.2334 VDWAALS = 52478.3894 EELEC = -485198.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 185857.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318173.4756 EKtot = 78308.8664 EPtot = -396482.3420 BOND = 1362.4423 ANGLE = 3704.6299 DIHED = 5354.0508 1-4 NB = 1765.0721 1-4 EEL = 24366.0296 VDWAALS = 52422.1948 EELEC = -485456.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 185858.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318172.4043 EKtot = 78292.2109 EPtot = -396464.6152 BOND = 1335.8377 ANGLE = 3693.7120 DIHED = 5389.3874 1-4 NB = 1783.3913 1-4 EEL = 24382.0472 VDWAALS = 52440.0740 EELEC = -485489.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 185859.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318173.2032 EKtot = 78285.7851 EPtot = -396458.9883 BOND = 1383.8893 ANGLE = 3677.6208 DIHED = 5357.4305 1-4 NB = 1771.9571 1-4 EEL = 24307.4014 VDWAALS = 52409.0627 EELEC = -485366.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 185860.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318174.1306 EKtot = 78203.5426 EPtot = -396377.6732 BOND = 1399.6582 ANGLE = 3607.9848 DIHED = 5349.5500 1-4 NB = 1760.5055 1-4 EEL = 24334.2684 VDWAALS = 52625.6811 EELEC = -485455.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 185861.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318173.8449 EKtot = 78282.1474 EPtot = -396455.9923 BOND = 1340.3817 ANGLE = 3651.7712 DIHED = 5377.8658 1-4 NB = 1788.2797 1-4 EEL = 24392.0375 VDWAALS = 52279.1332 EELEC = -485285.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 185862.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.6691 EKtot = 77989.0671 EPtot = -396160.7361 BOND = 1394.7176 ANGLE = 3761.0644 DIHED = 5389.4849 1-4 NB = 1812.8994 1-4 EEL = 24318.5988 VDWAALS = 52914.9856 EELEC = -485752.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 185863.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.2806 EKtot = 77879.3972 EPtot = -396051.6777 BOND = 1442.6469 ANGLE = 3667.2998 DIHED = 5377.3568 1-4 NB = 1771.6564 1-4 EEL = 24310.3629 VDWAALS = 52425.9203 EELEC = -485046.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 185864.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318175.0983 EKtot = 78244.6590 EPtot = -396419.7574 BOND = 1355.0209 ANGLE = 3693.5438 DIHED = 5370.3097 1-4 NB = 1812.2317 1-4 EEL = 24349.5525 VDWAALS = 52582.5839 EELEC = -485582.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 185865.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318173.2501 EKtot = 77931.5300 EPtot = -396104.7801 BOND = 1393.6569 ANGLE = 3680.7409 DIHED = 5361.0952 1-4 NB = 1789.1590 1-4 EEL = 24290.7208 VDWAALS = 52764.5304 EELEC = -485384.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 185866.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.5870 EKtot = 78089.9459 EPtot = -396263.5328 BOND = 1409.8127 ANGLE = 3735.3125 DIHED = 5358.1816 1-4 NB = 1790.6650 1-4 EEL = 24328.6495 VDWAALS = 52496.2809 EELEC = -485382.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 185867.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.8322 EKtot = 78107.3429 EPtot = -396281.1751 BOND = 1418.8545 ANGLE = 3648.2157 DIHED = 5365.1587 1-4 NB = 1784.1217 1-4 EEL = 24387.8615 VDWAALS = 52454.8025 EELEC = -485340.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 185868.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318173.2458 EKtot = 78219.3042 EPtot = -396392.5500 BOND = 1375.0560 ANGLE = 3733.6249 DIHED = 5430.4370 1-4 NB = 1788.0026 1-4 EEL = 24312.4698 VDWAALS = 52212.3014 EELEC = -485244.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 185869.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318173.8013 EKtot = 78148.6773 EPtot = -396322.4786 BOND = 1431.3140 ANGLE = 3744.0084 DIHED = 5371.0680 1-4 NB = 1776.8104 1-4 EEL = 24282.5824 VDWAALS = 52312.7794 EELEC = -485241.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 185870.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318172.2446 EKtot = 77762.3927 EPtot = -395934.6372 BOND = 1437.4271 ANGLE = 3698.9095 DIHED = 5382.9781 1-4 NB = 1791.8299 1-4 EEL = 24320.9229 VDWAALS = 52147.1534 EELEC = -484713.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 185871.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318173.9324 EKtot = 78302.3405 EPtot = -396476.2729 BOND = 1404.3114 ANGLE = 3686.2224 DIHED = 5415.8106 1-4 NB = 1771.7907 1-4 EEL = 24292.3083 VDWAALS = 53049.9582 EELEC = -486096.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 185872.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318173.4367 EKtot = 78186.4906 EPtot = -396359.9273 BOND = 1404.6986 ANGLE = 3631.0857 DIHED = 5379.3559 1-4 NB = 1778.3731 1-4 EEL = 24374.2524 VDWAALS = 53214.2900 EELEC = -486141.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 185873.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.3685 EKtot = 78070.4504 EPtot = -396242.8188 BOND = 1408.4598 ANGLE = 3679.3423 DIHED = 5382.1442 1-4 NB = 1788.2441 1-4 EEL = 24347.2997 VDWAALS = 52463.6320 EELEC = -485311.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 185874.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318173.3148 EKtot = 78268.6460 EPtot = -396441.9608 BOND = 1351.0915 ANGLE = 3638.3875 DIHED = 5388.8121 1-4 NB = 1799.9262 1-4 EEL = 24461.6211 VDWAALS = 52508.1540 EELEC = -485589.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 185875.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318171.4092 EKtot = 77819.5036 EPtot = -395990.9128 BOND = 1441.9225 ANGLE = 3720.4501 DIHED = 5368.0555 1-4 NB = 1817.9377 1-4 EEL = 24314.2153 VDWAALS = 52420.8117 EELEC = -485074.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 185876.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.7478 EKtot = 78039.1153 EPtot = -396211.8631 BOND = 1339.6869 ANGLE = 3771.3776 DIHED = 5363.0899 1-4 NB = 1771.6318 1-4 EEL = 24342.2766 VDWAALS = 52318.4583 EELEC = -485118.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 185877.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318173.3609 EKtot = 78137.9956 EPtot = -396311.3565 BOND = 1355.0005 ANGLE = 3739.7944 DIHED = 5425.3738 1-4 NB = 1808.4536 1-4 EEL = 24316.1286 VDWAALS = 52306.5559 EELEC = -485262.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 185878.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318172.9326 EKtot = 78284.2178 EPtot = -396457.1503 BOND = 1374.8163 ANGLE = 3709.1900 DIHED = 5433.4249 1-4 NB = 1784.7351 1-4 EEL = 24360.8753 VDWAALS = 53085.2813 EELEC = -486205.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 185879.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318171.5178 EKtot = 77992.3254 EPtot = -396163.8431 BOND = 1378.4750 ANGLE = 3753.4325 DIHED = 5415.7615 1-4 NB = 1786.1212 1-4 EEL = 24339.8888 VDWAALS = 52660.6627 EELEC = -485498.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 185880.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318171.5227 EKtot = 78030.6671 EPtot = -396202.1898 BOND = 1417.8602 ANGLE = 3695.1741 DIHED = 5372.2721 1-4 NB = 1784.3841 1-4 EEL = 24334.5139 VDWAALS = 52516.2276 EELEC = -485322.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 185881.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318173.9775 EKtot = 78070.1713 EPtot = -396244.1488 BOND = 1424.4021 ANGLE = 3677.0825 DIHED = 5404.3243 1-4 NB = 1804.4924 1-4 EEL = 24307.2743 VDWAALS = 51747.0980 EELEC = -484608.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 185882.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318173.8061 EKtot = 77800.1236 EPtot = -395973.9297 BOND = 1447.5924 ANGLE = 3720.9332 DIHED = 5397.8534 1-4 NB = 1778.8329 1-4 EEL = 24293.7506 VDWAALS = 52117.2769 EELEC = -484730.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 185883.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318173.2973 EKtot = 77952.4197 EPtot = -396125.7170 BOND = 1390.6596 ANGLE = 3691.5055 DIHED = 5397.2495 1-4 NB = 1788.0203 1-4 EEL = 24320.1343 VDWAALS = 51715.9364 EELEC = -484429.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 185884.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.8532 EKtot = 77992.3628 EPtot = -396165.2160 BOND = 1407.4569 ANGLE = 3711.8438 DIHED = 5403.3771 1-4 NB = 1763.7328 1-4 EEL = 24299.0096 VDWAALS = 51726.4077 EELEC = -484477.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 185885.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318173.5101 EKtot = 78244.3924 EPtot = -396417.9025 BOND = 1408.5344 ANGLE = 3723.9463 DIHED = 5387.8580 1-4 NB = 1745.7943 1-4 EEL = 24305.9773 VDWAALS = 52574.1760 EELEC = -485564.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 185886.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318174.9941 EKtot = 78258.9077 EPtot = -396433.9018 BOND = 1380.2337 ANGLE = 3738.4838 DIHED = 5387.9514 1-4 NB = 1743.0148 1-4 EEL = 24297.1963 VDWAALS = 52324.6558 EELEC = -485305.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 185887.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318173.3413 EKtot = 78111.8444 EPtot = -396285.1858 BOND = 1388.7856 ANGLE = 3764.2057 DIHED = 5373.0851 1-4 NB = 1771.5541 1-4 EEL = 24252.4450 VDWAALS = 52955.6863 EELEC = -485790.9476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 185888.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318172.7930 EKtot = 77978.0104 EPtot = -396150.8034 BOND = 1404.5700 ANGLE = 3723.6509 DIHED = 5380.4955 1-4 NB = 1807.9800 1-4 EEL = 24358.2263 VDWAALS = 52725.9674 EELEC = -485551.6933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 185889.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318171.7575 EKtot = 77862.3847 EPtot = -396034.1422 BOND = 1439.8495 ANGLE = 3722.1210 DIHED = 5336.4616 1-4 NB = 1770.7534 1-4 EEL = 24263.0925 VDWAALS = 52391.7136 EELEC = -484958.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 185890.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318176.0762 EKtot = 78350.2137 EPtot = -396526.2899 BOND = 1389.3475 ANGLE = 3648.8724 DIHED = 5370.7244 1-4 NB = 1752.5066 1-4 EEL = 24351.9461 VDWAALS = 52127.3441 EELEC = -485167.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 185891.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318174.1281 EKtot = 78204.4833 EPtot = -396378.6114 BOND = 1397.4759 ANGLE = 3624.7684 DIHED = 5407.4119 1-4 NB = 1810.3210 1-4 EEL = 24411.2497 VDWAALS = 52232.0832 EELEC = -485261.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 185892.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318175.3882 EKtot = 78350.5870 EPtot = -396525.9752 BOND = 1388.7391 ANGLE = 3618.1315 DIHED = 5361.6828 1-4 NB = 1801.9309 1-4 EEL = 24421.0018 VDWAALS = 53208.6800 EELEC = -486326.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 185893.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318173.4592 EKtot = 77884.6353 EPtot = -396058.0945 BOND = 1429.0838 ANGLE = 3646.0725 DIHED = 5373.9433 1-4 NB = 1758.1626 1-4 EEL = 24337.9901 VDWAALS = 52157.4300 EELEC = -484760.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 185894.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318174.3167 EKtot = 78176.5845 EPtot = -396350.9012 BOND = 1412.9067 ANGLE = 3819.9541 DIHED = 5359.3262 1-4 NB = 1790.0032 1-4 EEL = 24305.4722 VDWAALS = 52344.8807 EELEC = -485383.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 185895.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318173.7809 EKtot = 78129.8943 EPtot = -396303.6752 BOND = 1387.0979 ANGLE = 3767.7182 DIHED = 5368.8355 1-4 NB = 1791.4170 1-4 EEL = 24276.2120 VDWAALS = 52523.6485 EELEC = -485418.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 185896.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318173.3537 EKtot = 78021.6088 EPtot = -396194.9625 BOND = 1401.9071 ANGLE = 3799.3193 DIHED = 5374.8269 1-4 NB = 1760.8029 1-4 EEL = 24235.3611 VDWAALS = 52286.0165 EELEC = -485053.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 185897.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318172.0665 EKtot = 78141.7486 EPtot = -396313.8152 BOND = 1390.1785 ANGLE = 3749.0514 DIHED = 5391.1347 1-4 NB = 1790.5017 1-4 EEL = 24297.6988 VDWAALS = 52394.3469 EELEC = -485326.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 185898.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318173.9131 EKtot = 78029.9884 EPtot = -396203.9015 BOND = 1360.8793 ANGLE = 3735.6760 DIHED = 5385.8461 1-4 NB = 1773.3512 1-4 EEL = 24318.3064 VDWAALS = 52565.7725 EELEC = -485343.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5733E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 185899.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318172.7951 EKtot = 78201.1497 EPtot = -396373.9448 BOND = 1397.7387 ANGLE = 3742.3536 DIHED = 5376.1580 1-4 NB = 1781.9085 1-4 EEL = 24350.2893 VDWAALS = 52493.1808 EELEC = -485515.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 185900.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318174.6655 EKtot = 78327.3395 EPtot = -396502.0050 BOND = 1391.2405 ANGLE = 3718.1479 DIHED = 5408.8977 1-4 NB = 1791.5654 1-4 EEL = 24345.3273 VDWAALS = 52532.4349 EELEC = -485689.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 185901.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.0892 EKtot = 78211.6536 EPtot = -396384.7428 BOND = 1367.6224 ANGLE = 3722.5595 DIHED = 5417.7211 1-4 NB = 1789.1479 1-4 EEL = 24250.7754 VDWAALS = 52461.8753 EELEC = -485394.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 185902.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318174.0910 EKtot = 78203.9589 EPtot = -396378.0499 BOND = 1319.9444 ANGLE = 3702.6728 DIHED = 5385.8988 1-4 NB = 1817.0690 1-4 EEL = 24341.1745 VDWAALS = 52523.5611 EELEC = -485468.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 185903.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318173.6091 EKtot = 77936.9173 EPtot = -396110.5264 BOND = 1334.1769 ANGLE = 3680.3977 DIHED = 5356.0910 1-4 NB = 1800.3614 1-4 EEL = 24370.6481 VDWAALS = 53052.0407 EELEC = -485704.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 185904.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.4554 EKtot = 78050.6919 EPtot = -396224.1473 BOND = 1390.1907 ANGLE = 3656.8195 DIHED = 5420.8357 1-4 NB = 1795.9900 1-4 EEL = 24367.4941 VDWAALS = 52263.0824 EELEC = -485118.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 185905.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318175.8286 EKtot = 78367.6529 EPtot = -396543.4815 BOND = 1382.0630 ANGLE = 3685.8272 DIHED = 5385.4040 1-4 NB = 1784.7838 1-4 EEL = 24344.1679 VDWAALS = 52804.1651 EELEC = -485929.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 185906.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.3801 EKtot = 78143.6844 EPtot = -396317.0645 BOND = 1392.0832 ANGLE = 3691.4673 DIHED = 5356.8696 1-4 NB = 1779.8259 1-4 EEL = 24342.9125 VDWAALS = 52534.2924 EELEC = -485414.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 185907.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318172.3617 EKtot = 77938.7012 EPtot = -396111.0629 BOND = 1439.6734 ANGLE = 3650.3472 DIHED = 5432.7098 1-4 NB = 1800.7859 1-4 EEL = 24312.4587 VDWAALS = 52555.5821 EELEC = -485302.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 185908.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318173.6639 EKtot = 78002.3739 EPtot = -396176.0377 BOND = 1397.2226 ANGLE = 3710.7917 DIHED = 5381.3443 1-4 NB = 1753.4870 1-4 EEL = 24281.7853 VDWAALS = 52566.6559 EELEC = -485267.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 185909.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318174.8552 EKtot = 78329.6662 EPtot = -396504.5213 BOND = 1302.2065 ANGLE = 3648.6558 DIHED = 5391.6715 1-4 NB = 1808.3640 1-4 EEL = 24391.7117 VDWAALS = 52287.4891 EELEC = -485334.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 185910.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318172.8500 EKtot = 77973.1588 EPtot = -396146.0087 BOND = 1374.4283 ANGLE = 3707.9569 DIHED = 5380.3521 1-4 NB = 1786.9950 1-4 EEL = 24379.1512 VDWAALS = 52280.0979 EELEC = -485054.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 185911.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318172.7295 EKtot = 78135.7649 EPtot = -396308.4944 BOND = 1423.9262 ANGLE = 3626.4415 DIHED = 5374.2801 1-4 NB = 1828.5364 1-4 EEL = 24302.4124 VDWAALS = 52616.1325 EELEC = -485480.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 185912.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318170.9680 EKtot = 77871.6340 EPtot = -396042.6020 BOND = 1382.8370 ANGLE = 3766.8746 DIHED = 5396.3325 1-4 NB = 1799.0148 1-4 EEL = 24363.4274 VDWAALS = 52152.1303 EELEC = -484903.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 185913.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318172.8217 EKtot = 78354.3505 EPtot = -396527.1722 BOND = 1375.2905 ANGLE = 3752.3908 DIHED = 5385.7566 1-4 NB = 1749.1604 1-4 EEL = 24307.0137 VDWAALS = 52291.0554 EELEC = -485387.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 185914.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318172.9076 EKtot = 77886.4663 EPtot = -396059.3739 BOND = 1375.0602 ANGLE = 3668.2299 DIHED = 5425.0291 1-4 NB = 1783.3747 1-4 EEL = 24299.2828 VDWAALS = 52866.1765 EELEC = -485476.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 185915.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318172.9945 EKtot = 78154.9059 EPtot = -396327.9004 BOND = 1397.6869 ANGLE = 3681.2871 DIHED = 5371.6476 1-4 NB = 1784.8116 1-4 EEL = 24253.0477 VDWAALS = 51923.5910 EELEC = -484739.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 185916.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318172.5232 EKtot = 77960.8983 EPtot = -396133.4215 BOND = 1364.3497 ANGLE = 3746.2490 DIHED = 5420.2473 1-4 NB = 1790.8283 1-4 EEL = 24292.8931 VDWAALS = 52181.4187 EELEC = -484929.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 185917.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.1521 EKtot = 78018.8393 EPtot = -396190.9914 BOND = 1396.2231 ANGLE = 3703.4474 DIHED = 5368.7519 1-4 NB = 1766.6058 1-4 EEL = 24363.6667 VDWAALS = 52768.2625 EELEC = -485557.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 185918.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318171.9889 EKtot = 78062.7543 EPtot = -396234.7432 BOND = 1362.6435 ANGLE = 3667.6624 DIHED = 5403.5960 1-4 NB = 1781.7469 1-4 EEL = 24269.5380 VDWAALS = 52152.1687 EELEC = -484872.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 185919.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318173.1464 EKtot = 77989.3182 EPtot = -396162.4646 BOND = 1344.2528 ANGLE = 3660.1715 DIHED = 5380.5414 1-4 NB = 1800.9138 1-4 EEL = 24345.1254 VDWAALS = 52541.3278 EELEC = -485234.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 185920.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318173.3232 EKtot = 78048.9026 EPtot = -396222.2258 BOND = 1381.8265 ANGLE = 3648.0196 DIHED = 5377.6608 1-4 NB = 1799.0275 1-4 EEL = 24365.1541 VDWAALS = 52418.2914 EELEC = -485212.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 185921.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318172.7011 EKtot = 77939.4528 EPtot = -396112.1539 BOND = 1366.7015 ANGLE = 3711.8094 DIHED = 5375.3672 1-4 NB = 1759.7222 1-4 EEL = 24334.3285 VDWAALS = 52326.1583 EELEC = -484986.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 185922.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318172.8644 EKtot = 78211.7972 EPtot = -396384.6616 BOND = 1429.9621 ANGLE = 3689.4196 DIHED = 5432.3574 1-4 NB = 1766.1650 1-4 EEL = 24291.4167 VDWAALS = 52370.5210 EELEC = -485364.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 185923.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.3779 EKtot = 78118.5961 EPtot = -396290.9740 BOND = 1423.2703 ANGLE = 3725.4862 DIHED = 5420.6058 1-4 NB = 1810.6462 1-4 EEL = 24314.9001 VDWAALS = 52366.8673 EELEC = -485352.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 185924.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.8097 EKtot = 78107.6756 EPtot = -396280.4853 BOND = 1420.7389 ANGLE = 3740.9299 DIHED = 5380.7855 1-4 NB = 1794.9827 1-4 EEL = 24346.5699 VDWAALS = 52720.9835 EELEC = -485685.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 185925.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318170.8467 EKtot = 77881.0926 EPtot = -396051.9393 BOND = 1415.8443 ANGLE = 3715.5987 DIHED = 5430.4651 1-4 NB = 1752.5788 1-4 EEL = 24348.6553 VDWAALS = 52140.5377 EELEC = -484855.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 185926.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.4112 EKtot = 78049.4603 EPtot = -396222.8716 BOND = 1351.2420 ANGLE = 3693.5175 DIHED = 5395.0305 1-4 NB = 1811.6476 1-4 EEL = 24347.7853 VDWAALS = 52457.8427 EELEC = -485279.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 185927.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318172.7747 EKtot = 78199.1192 EPtot = -396371.8939 BOND = 1383.4194 ANGLE = 3715.1706 DIHED = 5378.3903 1-4 NB = 1794.1076 1-4 EEL = 24368.3755 VDWAALS = 53322.4515 EELEC = -486333.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 185928.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318172.1389 EKtot = 77981.7059 EPtot = -396153.8448 BOND = 1406.6931 ANGLE = 3682.8567 DIHED = 5379.3924 1-4 NB = 1773.2144 1-4 EEL = 24407.1960 VDWAALS = 52722.8944 EELEC = -485526.0919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 185929.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.6481 EKtot = 78034.9201 EPtot = -396207.5681 BOND = 1438.1129 ANGLE = 3662.3396 DIHED = 5385.3370 1-4 NB = 1786.9236 1-4 EEL = 24340.1866 VDWAALS = 52299.6641 EELEC = -485120.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 185930.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318172.6493 EKtot = 77824.6832 EPtot = -395997.3325 BOND = 1407.5993 ANGLE = 3669.7085 DIHED = 5387.0282 1-4 NB = 1807.7801 1-4 EEL = 24271.0208 VDWAALS = 51754.7277 EELEC = -484295.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 185931.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318174.2697 EKtot = 78412.7110 EPtot = -396586.9807 BOND = 1386.0097 ANGLE = 3686.9784 DIHED = 5395.1013 1-4 NB = 1794.1668 1-4 EEL = 24321.9231 VDWAALS = 52732.5093 EELEC = -485903.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 185932.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318173.3628 EKtot = 78217.9599 EPtot = -396391.3227 BOND = 1386.8547 ANGLE = 3705.6118 DIHED = 5425.3082 1-4 NB = 1792.7396 1-4 EEL = 24320.4130 VDWAALS = 52717.2685 EELEC = -485739.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 185933.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318171.6703 EKtot = 78002.6901 EPtot = -396174.3605 BOND = 1387.9713 ANGLE = 3730.8605 DIHED = 5430.3452 1-4 NB = 1816.7505 1-4 EEL = 24351.1924 VDWAALS = 52453.8716 EELEC = -485345.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 185934.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318173.8480 EKtot = 78169.0533 EPtot = -396342.9013 BOND = 1452.5286 ANGLE = 3672.5194 DIHED = 5365.4502 1-4 NB = 1795.1410 1-4 EEL = 24287.1620 VDWAALS = 52359.4858 EELEC = -485275.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 185935.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318173.8752 EKtot = 78412.6491 EPtot = -396586.5242 BOND = 1416.7828 ANGLE = 3714.2776 DIHED = 5432.2345 1-4 NB = 1800.2436 1-4 EEL = 24337.2385 VDWAALS = 52504.1899 EELEC = -485791.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3756E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 185936.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -318173.1660 EKtot = 78538.5444 EPtot = -396711.7104 BOND = 1459.4935 ANGLE = 3712.4247 DIHED = 5392.6953 1-4 NB = 1758.2825 1-4 EEL = 24291.3598 VDWAALS = 52930.4251 EELEC = -486256.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 185937.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318174.9286 EKtot = 78271.0847 EPtot = -396446.0133 BOND = 1381.2867 ANGLE = 3786.5328 DIHED = 5374.1444 1-4 NB = 1798.2367 1-4 EEL = 24329.5352 VDWAALS = 52148.9175 EELEC = -485264.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 185938.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318175.5406 EKtot = 78486.3945 EPtot = -396661.9351 BOND = 1390.7228 ANGLE = 3749.3646 DIHED = 5364.5046 1-4 NB = 1794.4791 1-4 EEL = 24285.9549 VDWAALS = 52595.5341 EELEC = -485842.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 185939.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318172.9505 EKtot = 78155.5842 EPtot = -396328.5347 BOND = 1383.3034 ANGLE = 3726.3050 DIHED = 5398.8517 1-4 NB = 1802.3211 1-4 EEL = 24320.4610 VDWAALS = 52544.0029 EELEC = -485503.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 185940.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.9302 EKtot = 78225.8594 EPtot = -396398.7896 BOND = 1375.8290 ANGLE = 3667.4715 DIHED = 5428.9082 1-4 NB = 1799.9688 1-4 EEL = 24317.6700 VDWAALS = 52296.6273 EELEC = -485285.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 185941.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.6034 EKtot = 77985.4214 EPtot = -396158.0249 BOND = 1404.4637 ANGLE = 3648.0472 DIHED = 5408.8163 1-4 NB = 1791.3645 1-4 EEL = 24382.3332 VDWAALS = 52998.2359 EELEC = -485791.2856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 185942.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.6336 EKtot = 78191.8005 EPtot = -396364.4341 BOND = 1413.4971 ANGLE = 3791.1982 DIHED = 5393.6825 1-4 NB = 1767.9176 1-4 EEL = 24336.4804 VDWAALS = 52342.4166 EELEC = -485409.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7109E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 185943.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318171.7252 EKtot = 77839.1370 EPtot = -396010.8622 BOND = 1413.0887 ANGLE = 3754.9888 DIHED = 5393.3449 1-4 NB = 1794.5829 1-4 EEL = 24395.1652 VDWAALS = 52467.1887 EELEC = -485229.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 185944.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318174.6163 EKtot = 78375.8984 EPtot = -396550.5146 BOND = 1377.2665 ANGLE = 3692.9485 DIHED = 5412.5735 1-4 NB = 1785.6193 1-4 EEL = 24314.2229 VDWAALS = 52432.2481 EELEC = -485565.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 185945.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318174.4272 EKtot = 77958.8161 EPtot = -396133.2434 BOND = 1378.8446 ANGLE = 3671.9185 DIHED = 5368.2848 1-4 NB = 1783.9631 1-4 EEL = 24340.7041 VDWAALS = 52307.7981 EELEC = -484984.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 185946.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318172.4262 EKtot = 78198.5210 EPtot = -396370.9473 BOND = 1425.7894 ANGLE = 3754.5124 DIHED = 5397.7930 1-4 NB = 1784.2159 1-4 EEL = 24300.7476 VDWAALS = 52946.3912 EELEC = -485980.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 185947.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318173.9098 EKtot = 78314.3818 EPtot = -396488.2916 BOND = 1398.8007 ANGLE = 3662.4318 DIHED = 5389.1847 1-4 NB = 1824.5385 1-4 EEL = 24360.6278 VDWAALS = 52906.8538 EELEC = -486030.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 185948.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318172.7733 EKtot = 77961.4568 EPtot = -396134.2301 BOND = 1352.1087 ANGLE = 3778.7321 DIHED = 5399.7882 1-4 NB = 1812.8124 1-4 EEL = 24296.3372 VDWAALS = 52623.8710 EELEC = -485397.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 185949.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318174.4725 EKtot = 78269.2700 EPtot = -396443.7425 BOND = 1372.9674 ANGLE = 3714.7762 DIHED = 5336.4517 1-4 NB = 1793.6432 1-4 EEL = 24373.1995 VDWAALS = 52855.1488 EELEC = -485889.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 185950.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318171.9235 EKtot = 78128.4887 EPtot = -396300.4123 BOND = 1428.9693 ANGLE = 3740.5452 DIHED = 5353.2683 1-4 NB = 1792.5727 1-4 EEL = 24365.9829 VDWAALS = 52195.8229 EELEC = -485177.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 185951.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318174.4821 EKtot = 78245.2536 EPtot = -396419.7357 BOND = 1381.9158 ANGLE = 3598.0699 DIHED = 5385.5431 1-4 NB = 1787.6867 1-4 EEL = 24272.5749 VDWAALS = 52808.3123 EELEC = -485653.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 185952.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318172.8799 EKtot = 78188.0412 EPtot = -396360.9211 BOND = 1412.6223 ANGLE = 3705.8239 DIHED = 5377.6463 1-4 NB = 1775.9211 1-4 EEL = 24293.0124 VDWAALS = 52222.5446 EELEC = -485148.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 185953.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318172.9335 EKtot = 77930.1137 EPtot = -396103.0472 BOND = 1401.8485 ANGLE = 3733.2181 DIHED = 5369.2846 1-4 NB = 1776.1781 1-4 EEL = 24344.9346 VDWAALS = 52568.9210 EELEC = -485297.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 185954.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318173.1255 EKtot = 78212.5720 EPtot = -396385.6975 BOND = 1394.6045 ANGLE = 3675.8921 DIHED = 5385.7932 1-4 NB = 1796.4019 1-4 EEL = 24333.3490 VDWAALS = 53053.7039 EELEC = -486025.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 185955.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318173.5704 EKtot = 78018.8714 EPtot = -396192.4418 BOND = 1372.3003 ANGLE = 3689.3178 DIHED = 5391.9600 1-4 NB = 1805.5831 1-4 EEL = 24345.9091 VDWAALS = 52474.4875 EELEC = -485271.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 185956.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318174.1739 EKtot = 77986.8389 EPtot = -396161.0128 BOND = 1367.5935 ANGLE = 3668.3204 DIHED = 5375.6040 1-4 NB = 1813.4612 1-4 EEL = 24347.1273 VDWAALS = 52336.1478 EELEC = -485069.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 185957.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318173.1037 EKtot = 78394.2703 EPtot = -396567.3740 BOND = 1387.2545 ANGLE = 3683.8069 DIHED = 5347.9729 1-4 NB = 1796.1515 1-4 EEL = 24340.0452 VDWAALS = 52794.6023 EELEC = -485917.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 185958.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318172.4646 EKtot = 77871.7872 EPtot = -396044.2517 BOND = 1439.8389 ANGLE = 3726.4577 DIHED = 5355.6991 1-4 NB = 1770.7196 1-4 EEL = 24299.3917 VDWAALS = 52462.6728 EELEC = -485099.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 185959.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.0745 EKtot = 78082.9239 EPtot = -396255.9985 BOND = 1396.3484 ANGLE = 3658.4972 DIHED = 5315.6779 1-4 NB = 1816.2029 1-4 EEL = 24371.1156 VDWAALS = 52605.3324 EELEC = -485419.1728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5584E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 185960.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318172.6507 EKtot = 77978.4092 EPtot = -396151.0599 BOND = 1384.3516 ANGLE = 3773.3323 DIHED = 5402.8036 1-4 NB = 1809.2357 1-4 EEL = 24322.1116 VDWAALS = 52792.6188 EELEC = -485635.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 185961.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.7084 EKtot = 78063.9273 EPtot = -396237.6357 BOND = 1399.0298 ANGLE = 3703.9387 DIHED = 5451.4492 1-4 NB = 1814.2467 1-4 EEL = 24363.5771 VDWAALS = 52529.9323 EELEC = -485499.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 185962.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318173.5219 EKtot = 78012.6117 EPtot = -396186.1335 BOND = 1378.6412 ANGLE = 3757.5764 DIHED = 5376.6731 1-4 NB = 1819.0284 1-4 EEL = 24362.7962 VDWAALS = 52081.1197 EELEC = -484961.9685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 185963.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.2163 EKtot = 78067.4082 EPtot = -396239.6245 BOND = 1392.0073 ANGLE = 3650.8980 DIHED = 5417.4158 1-4 NB = 1786.0240 1-4 EEL = 24391.2026 VDWAALS = 52609.0240 EELEC = -485486.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 185964.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318173.2632 EKtot = 78191.8639 EPtot = -396365.1271 BOND = 1374.8282 ANGLE = 3664.7285 DIHED = 5388.1839 1-4 NB = 1796.2122 1-4 EEL = 24374.8871 VDWAALS = 52315.6417 EELEC = -485279.6088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 185965.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.2055 EKtot = 77971.0097 EPtot = -396144.2151 BOND = 1403.4024 ANGLE = 3689.5495 DIHED = 5372.6102 1-4 NB = 1788.5225 1-4 EEL = 24353.5827 VDWAALS = 52417.8753 EELEC = -485169.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 185966.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318173.5936 EKtot = 77856.6164 EPtot = -396030.2100 BOND = 1390.5203 ANGLE = 3734.2765 DIHED = 5402.5339 1-4 NB = 1781.6480 1-4 EEL = 24317.7294 VDWAALS = 52221.3732 EELEC = -484878.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 185967.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318173.9982 EKtot = 78197.0068 EPtot = -396371.0050 BOND = 1372.9938 ANGLE = 3731.9465 DIHED = 5341.0524 1-4 NB = 1791.5921 1-4 EEL = 24328.5950 VDWAALS = 52152.9808 EELEC = -485090.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 185968.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.9404 EKtot = 78142.5488 EPtot = -396316.4892 BOND = 1381.7403 ANGLE = 3655.0005 DIHED = 5350.8248 1-4 NB = 1808.4844 1-4 EEL = 24323.2340 VDWAALS = 52165.6582 EELEC = -485001.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 185969.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318172.3723 EKtot = 77889.2783 EPtot = -396061.6505 BOND = 1427.0006 ANGLE = 3651.1172 DIHED = 5372.7975 1-4 NB = 1802.0310 1-4 EEL = 24303.3593 VDWAALS = 51711.0987 EELEC = -484329.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 185970.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318175.1725 EKtot = 78339.0272 EPtot = -396514.1996 BOND = 1380.7892 ANGLE = 3675.6868 DIHED = 5356.7491 1-4 NB = 1808.6558 1-4 EEL = 24310.1169 VDWAALS = 52130.3424 EELEC = -485176.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 185971.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318174.2817 EKtot = 78177.6388 EPtot = -396351.9205 BOND = 1377.3816 ANGLE = 3643.8762 DIHED = 5342.4863 1-4 NB = 1833.2928 1-4 EEL = 24312.2462 VDWAALS = 52257.6303 EELEC = -485118.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 185972.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318175.2893 EKtot = 77988.7844 EPtot = -396164.0737 BOND = 1317.6620 ANGLE = 3722.5142 DIHED = 5367.7813 1-4 NB = 1792.3104 1-4 EEL = 24302.3498 VDWAALS = 52703.7208 EELEC = -485370.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 185973.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318172.4799 EKtot = 77959.8250 EPtot = -396132.3049 BOND = 1389.8208 ANGLE = 3688.4246 DIHED = 5314.6046 1-4 NB = 1789.4013 1-4 EEL = 24305.0472 VDWAALS = 52528.3816 EELEC = -485147.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 185974.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318172.8102 EKtot = 77972.8219 EPtot = -396145.6321 BOND = 1369.9432 ANGLE = 3680.4511 DIHED = 5394.0998 1-4 NB = 1831.3525 1-4 EEL = 24285.6110 VDWAALS = 52361.5302 EELEC = -485068.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 185975.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318173.3526 EKtot = 77866.1669 EPtot = -396039.5195 BOND = 1440.2368 ANGLE = 3706.4745 DIHED = 5354.0728 1-4 NB = 1792.8063 1-4 EEL = 24334.8770 VDWAALS = 52128.0828 EELEC = -484796.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 185976.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318173.7911 EKtot = 77928.6702 EPtot = -396102.4613 BOND = 1452.5456 ANGLE = 3714.0851 DIHED = 5345.8649 1-4 NB = 1777.3616 1-4 EEL = 24251.4264 VDWAALS = 52537.7503 EELEC = -485181.4953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 185977.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318173.7732 EKtot = 77905.1868 EPtot = -396078.9600 BOND = 1434.2767 ANGLE = 3746.2894 DIHED = 5358.2465 1-4 NB = 1788.6399 1-4 EEL = 24268.9212 VDWAALS = 52718.8066 EELEC = -485394.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 185978.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318173.0884 EKtot = 78010.2685 EPtot = -396183.3569 BOND = 1416.2703 ANGLE = 3694.0019 DIHED = 5350.0355 1-4 NB = 1812.5017 1-4 EEL = 24320.5064 VDWAALS = 52543.0832 EELEC = -485319.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 185979.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.4883 EKtot = 78145.4093 EPtot = -396317.8976 BOND = 1420.4370 ANGLE = 3723.5949 DIHED = 5381.7754 1-4 NB = 1822.0597 1-4 EEL = 24315.8251 VDWAALS = 52604.2871 EELEC = -485585.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 185980.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318173.5736 EKtot = 77969.7402 EPtot = -396143.3138 BOND = 1451.1755 ANGLE = 3714.3326 DIHED = 5345.0848 1-4 NB = 1776.2818 1-4 EEL = 24382.3485 VDWAALS = 52348.1912 EELEC = -485160.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 185981.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318174.1202 EKtot = 78029.0149 EPtot = -396203.1351 BOND = 1375.0277 ANGLE = 3724.4500 DIHED = 5355.9781 1-4 NB = 1759.1458 1-4 EEL = 24265.4933 VDWAALS = 52780.5229 EELEC = -485463.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 185982.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.9567 EKtot = 78077.2381 EPtot = -396251.1948 BOND = 1377.3143 ANGLE = 3808.5125 DIHED = 5369.0007 1-4 NB = 1788.5173 1-4 EEL = 24305.8412 VDWAALS = 52887.7064 EELEC = -485788.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 185983.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318173.1105 EKtot = 77912.3282 EPtot = -396085.4387 BOND = 1365.8737 ANGLE = 3663.6777 DIHED = 5300.8086 1-4 NB = 1814.3531 1-4 EEL = 24435.9613 VDWAALS = 52450.7948 EELEC = -485116.9078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 185984.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318174.0575 EKtot = 78040.1046 EPtot = -396214.1621 BOND = 1414.2708 ANGLE = 3643.3457 DIHED = 5380.8761 1-4 NB = 1804.0265 1-4 EEL = 24301.8933 VDWAALS = 52162.7090 EELEC = -484921.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 185985.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318173.1761 EKtot = 78116.6868 EPtot = -396289.8629 BOND = 1385.1145 ANGLE = 3802.4497 DIHED = 5363.1654 1-4 NB = 1774.6678 1-4 EEL = 24284.7258 VDWAALS = 52525.2960 EELEC = -485425.2821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 185986.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318173.4179 EKtot = 77957.7522 EPtot = -396131.1701 BOND = 1358.2597 ANGLE = 3709.1389 DIHED = 5366.7922 1-4 NB = 1814.5891 1-4 EEL = 24314.6802 VDWAALS = 52946.3539 EELEC = -485640.9841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 185987.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318172.9695 EKtot = 77901.2123 EPtot = -396074.1818 BOND = 1388.5369 ANGLE = 3762.5199 DIHED = 5371.3575 1-4 NB = 1795.8528 1-4 EEL = 24233.6763 VDWAALS = 52366.9229 EELEC = -484993.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 185988.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.1421 EKtot = 78181.5161 EPtot = -396354.6582 BOND = 1365.0639 ANGLE = 3716.5964 DIHED = 5364.8188 1-4 NB = 1770.6803 1-4 EEL = 24351.9275 VDWAALS = 52627.0304 EELEC = -485550.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3063E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 185989.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318172.0907 EKtot = 78061.9089 EPtot = -396233.9996 BOND = 1403.4789 ANGLE = 3738.7984 DIHED = 5330.3819 1-4 NB = 1755.8668 1-4 EEL = 24213.0326 VDWAALS = 52734.4211 EELEC = -485409.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 185990.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318173.8737 EKtot = 78272.4456 EPtot = -396446.3193 BOND = 1395.6312 ANGLE = 3694.7880 DIHED = 5378.8695 1-4 NB = 1778.6827 1-4 EEL = 24312.4886 VDWAALS = 52548.4479 EELEC = -485555.2273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 185991.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318173.8063 EKtot = 78092.0423 EPtot = -396265.8485 BOND = 1435.7620 ANGLE = 3694.8154 DIHED = 5310.8878 1-4 NB = 1787.3658 1-4 EEL = 24310.9007 VDWAALS = 51964.4482 EELEC = -484770.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 185992.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.8153 EKtot = 77984.7317 EPtot = -396157.5470 BOND = 1441.4539 ANGLE = 3694.9774 DIHED = 5372.1402 1-4 NB = 1793.6925 1-4 EEL = 24305.2754 VDWAALS = 52298.3685 EELEC = -485063.4549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 185993.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318174.5451 EKtot = 78201.8510 EPtot = -396376.3961 BOND = 1399.0346 ANGLE = 3694.5492 DIHED = 5429.3077 1-4 NB = 1766.6235 1-4 EEL = 24249.4943 VDWAALS = 52490.2230 EELEC = -485405.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 185994.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318172.6976 EKtot = 78074.0197 EPtot = -396246.7173 BOND = 1401.9559 ANGLE = 3681.8313 DIHED = 5407.3789 1-4 NB = 1801.4827 1-4 EEL = 24267.2061 VDWAALS = 52730.6009 EELEC = -485537.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 185995.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318172.6618 EKtot = 78138.7792 EPtot = -396311.4411 BOND = 1401.6965 ANGLE = 3664.0159 DIHED = 5367.1513 1-4 NB = 1806.4658 1-4 EEL = 24354.2465 VDWAALS = 52446.6794 EELEC = -485351.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 185996.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318170.8599 EKtot = 77757.7386 EPtot = -395928.5985 BOND = 1407.7898 ANGLE = 3788.5740 DIHED = 5349.0173 1-4 NB = 1791.5519 1-4 EEL = 24287.6788 VDWAALS = 52062.6309 EELEC = -484615.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 185997.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318172.6638 EKtot = 78300.9790 EPtot = -396473.6428 BOND = 1391.4118 ANGLE = 3774.7929 DIHED = 5372.2492 1-4 NB = 1779.6226 1-4 EEL = 24240.0138 VDWAALS = 52636.2190 EELEC = -485667.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 185998.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318173.6665 EKtot = 78365.6116 EPtot = -396539.2781 BOND = 1403.0533 ANGLE = 3721.2567 DIHED = 5339.7310 1-4 NB = 1785.2496 1-4 EEL = 24311.8760 VDWAALS = 52596.8667 EELEC = -485697.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 185999.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318172.9051 EKtot = 78076.9127 EPtot = -396249.8178 BOND = 1406.3198 ANGLE = 3760.4589 DIHED = 5392.4324 1-4 NB = 1793.8736 1-4 EEL = 24286.1197 VDWAALS = 52411.7784 EELEC = -485300.8006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 186000.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318172.5902 EKtot = 78297.2650 EPtot = -396469.8552 BOND = 1398.2842 ANGLE = 3676.8386 DIHED = 5396.5618 1-4 NB = 1775.1135 1-4 EEL = 24277.1163 VDWAALS = 52054.2581 EELEC = -485048.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 186001.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318173.0896 EKtot = 78289.9693 EPtot = -396463.0589 BOND = 1381.2032 ANGLE = 3767.4007 DIHED = 5383.0226 1-4 NB = 1780.0856 1-4 EEL = 24331.6043 VDWAALS = 52390.9128 EELEC = -485497.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 186002.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318173.1834 EKtot = 77844.1873 EPtot = -396017.3706 BOND = 1388.5953 ANGLE = 3751.9810 DIHED = 5361.9557 1-4 NB = 1795.8063 1-4 EEL = 24375.9878 VDWAALS = 52446.1932 EELEC = -485137.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 186003.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318175.4179 EKtot = 78419.8742 EPtot = -396595.2921 BOND = 1402.0124 ANGLE = 3762.3872 DIHED = 5361.2962 1-4 NB = 1795.4807 1-4 EEL = 24335.0909 VDWAALS = 52839.5022 EELEC = -486091.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 186004.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318173.9316 EKtot = 77841.3118 EPtot = -396015.2434 BOND = 1390.6146 ANGLE = 3770.8992 DIHED = 5397.8389 1-4 NB = 1761.2633 1-4 EEL = 24331.4364 VDWAALS = 52625.2189 EELEC = -485292.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 186005.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.5461 EKtot = 78089.0293 EPtot = -396262.5754 BOND = 1382.6324 ANGLE = 3689.0366 DIHED = 5376.1115 1-4 NB = 1757.2312 1-4 EEL = 24298.4076 VDWAALS = 52609.0669 EELEC = -485375.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 186006.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.7531 EKtot = 78040.9838 EPtot = -396213.7368 BOND = 1370.8174 ANGLE = 3682.6212 DIHED = 5390.1749 1-4 NB = 1796.1727 1-4 EEL = 24324.0445 VDWAALS = 52584.4034 EELEC = -485361.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 186007.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318171.8218 EKtot = 78122.1802 EPtot = -396294.0020 BOND = 1449.2912 ANGLE = 3669.5490 DIHED = 5393.7682 1-4 NB = 1803.4030 1-4 EEL = 24319.5387 VDWAALS = 52577.1996 EELEC = -485506.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 186008.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318172.5264 EKtot = 78005.0684 EPtot = -396177.5947 BOND = 1387.2859 ANGLE = 3719.2284 DIHED = 5358.3681 1-4 NB = 1777.5059 1-4 EEL = 24318.7405 VDWAALS = 52378.1773 EELEC = -485116.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 186009.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318171.2652 EKtot = 77864.7259 EPtot = -396035.9911 BOND = 1402.9797 ANGLE = 3641.4543 DIHED = 5387.7257 1-4 NB = 1801.1480 1-4 EEL = 24395.0415 VDWAALS = 52113.6418 EELEC = -484777.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 186010.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318173.3849 EKtot = 78022.8319 EPtot = -396196.2168 BOND = 1420.3471 ANGLE = 3638.2475 DIHED = 5342.7628 1-4 NB = 1782.0231 1-4 EEL = 24310.1345 VDWAALS = 52659.1399 EELEC = -485348.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 186011.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318174.4381 EKtot = 78244.9500 EPtot = -396419.3880 BOND = 1411.0046 ANGLE = 3624.5421 DIHED = 5426.3217 1-4 NB = 1826.1661 1-4 EEL = 24385.1691 VDWAALS = 52638.5997 EELEC = -485731.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 186012.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.9922 EKtot = 78106.4841 EPtot = -396280.4764 BOND = 1379.7485 ANGLE = 3722.5477 DIHED = 5389.2405 1-4 NB = 1793.6680 1-4 EEL = 24301.8637 VDWAALS = 52083.2095 EELEC = -484950.7543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 186013.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318173.8138 EKtot = 78114.0171 EPtot = -396287.8309 BOND = 1389.0590 ANGLE = 3730.7736 DIHED = 5335.2096 1-4 NB = 1781.4907 1-4 EEL = 24251.2086 VDWAALS = 52298.9460 EELEC = -485074.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 186014.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.7370 EKtot = 78125.7497 EPtot = -396299.4867 BOND = 1424.8827 ANGLE = 3714.2676 DIHED = 5409.5293 1-4 NB = 1772.1972 1-4 EEL = 24236.4930 VDWAALS = 52514.3626 EELEC = -485371.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 186015.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318174.1110 EKtot = 78334.4160 EPtot = -396508.5270 BOND = 1385.1417 ANGLE = 3698.9062 DIHED = 5358.0298 1-4 NB = 1764.7931 1-4 EEL = 24319.4119 VDWAALS = 52357.2416 EELEC = -485392.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 186016.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318174.3911 EKtot = 78030.1790 EPtot = -396204.5700 BOND = 1390.6267 ANGLE = 3662.2865 DIHED = 5403.4201 1-4 NB = 1781.9354 1-4 EEL = 24400.5837 VDWAALS = 52747.8203 EELEC = -485591.2427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 186017.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318173.5704 EKtot = 78019.1437 EPtot = -396192.7142 BOND = 1402.1932 ANGLE = 3736.2220 DIHED = 5404.0123 1-4 NB = 1785.3522 1-4 EEL = 24303.0286 VDWAALS = 52493.5119 EELEC = -485317.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 186018.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318173.5087 EKtot = 78039.0653 EPtot = -396212.5740 BOND = 1393.5959 ANGLE = 3672.5741 DIHED = 5378.6557 1-4 NB = 1799.9943 1-4 EEL = 24295.7765 VDWAALS = 52335.2049 EELEC = -485088.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 186019.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318173.6753 EKtot = 78274.4562 EPtot = -396448.1315 BOND = 1405.4128 ANGLE = 3728.5201 DIHED = 5399.7997 1-4 NB = 1796.8959 1-4 EEL = 24326.3759 VDWAALS = 52302.9938 EELEC = -485408.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 186020.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.2834 EKtot = 77918.9245 EPtot = -396091.2079 BOND = 1446.4571 ANGLE = 3756.7024 DIHED = 5373.0207 1-4 NB = 1800.4091 1-4 EEL = 24272.9323 VDWAALS = 52571.5824 EELEC = -485312.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 186021.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318173.7755 EKtot = 78275.2994 EPtot = -396449.0749 BOND = 1392.3949 ANGLE = 3795.6803 DIHED = 5373.4686 1-4 NB = 1776.7506 1-4 EEL = 24306.8423 VDWAALS = 52585.4739 EELEC = -485679.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 186022.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318173.1349 EKtot = 77968.0131 EPtot = -396141.1479 BOND = 1427.7411 ANGLE = 3816.0702 DIHED = 5381.9007 1-4 NB = 1798.1564 1-4 EEL = 24309.6461 VDWAALS = 52487.0242 EELEC = -485361.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 186023.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318174.1802 EKtot = 78144.0221 EPtot = -396318.2022 BOND = 1379.3832 ANGLE = 3653.1984 DIHED = 5364.2854 1-4 NB = 1796.6801 1-4 EEL = 24300.2212 VDWAALS = 52382.9162 EELEC = -485194.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 186024.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318174.3495 EKtot = 78193.7501 EPtot = -396368.0996 BOND = 1408.6610 ANGLE = 3741.3021 DIHED = 5403.0888 1-4 NB = 1800.2950 1-4 EEL = 24314.7081 VDWAALS = 52618.0291 EELEC = -485654.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 186025.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318173.7770 EKtot = 78091.9275 EPtot = -396265.7045 BOND = 1378.9031 ANGLE = 3765.3606 DIHED = 5375.0267 1-4 NB = 1807.6700 1-4 EEL = 24286.5815 VDWAALS = 52640.5313 EELEC = -485519.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 186026.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318173.5361 EKtot = 78095.4762 EPtot = -396269.0123 BOND = 1368.3218 ANGLE = 3868.2114 DIHED = 5390.1408 1-4 NB = 1767.4735 1-4 EEL = 24232.8048 VDWAALS = 52087.2961 EELEC = -484983.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 186027.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318173.6217 EKtot = 78442.6032 EPtot = -396616.2249 BOND = 1385.7106 ANGLE = 3716.6815 DIHED = 5406.0740 1-4 NB = 1766.5778 1-4 EEL = 24301.4325 VDWAALS = 52333.8363 EELEC = -485526.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 186028.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318172.9217 EKtot = 78227.3762 EPtot = -396400.2978 BOND = 1400.2272 ANGLE = 3696.9971 DIHED = 5362.1150 1-4 NB = 1801.9948 1-4 EEL = 24311.5944 VDWAALS = 52581.3418 EELEC = -485554.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 186029.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.8877 EKtot = 78000.5670 EPtot = -396173.4547 BOND = 1381.1207 ANGLE = 3725.7913 DIHED = 5388.6575 1-4 NB = 1810.5275 1-4 EEL = 24335.6711 VDWAALS = 52148.5066 EELEC = -484963.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 186030.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318173.3595 EKtot = 77704.0397 EPtot = -395877.3992 BOND = 1460.9427 ANGLE = 3672.5338 DIHED = 5366.6014 1-4 NB = 1808.7484 1-4 EEL = 24297.7807 VDWAALS = 52566.8415 EELEC = -485050.8479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 186031.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318174.4008 EKtot = 78186.4718 EPtot = -396360.8725 BOND = 1394.7270 ANGLE = 3770.4570 DIHED = 5418.7173 1-4 NB = 1790.0092 1-4 EEL = 24256.7198 VDWAALS = 52703.2173 EELEC = -485694.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 186032.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318174.4526 EKtot = 78097.8277 EPtot = -396272.2803 BOND = 1431.5874 ANGLE = 3658.9211 DIHED = 5397.8540 1-4 NB = 1754.8589 1-4 EEL = 24312.3152 VDWAALS = 53148.7311 EELEC = -485976.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 186033.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318173.2783 EKtot = 78330.9706 EPtot = -396504.2489 BOND = 1412.0223 ANGLE = 3764.3760 DIHED = 5386.7911 1-4 NB = 1774.7838 1-4 EEL = 24275.1410 VDWAALS = 52900.7912 EELEC = -486018.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 186034.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318172.8280 EKtot = 78031.4931 EPtot = -396204.3211 BOND = 1368.0274 ANGLE = 3733.9834 DIHED = 5397.6928 1-4 NB = 1816.7874 1-4 EEL = 24349.0226 VDWAALS = 52410.2483 EELEC = -485280.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 186035.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318173.8283 EKtot = 77993.8314 EPtot = -396167.6597 BOND = 1429.0665 ANGLE = 3701.3953 DIHED = 5342.5874 1-4 NB = 1778.3574 1-4 EEL = 24339.4101 VDWAALS = 52442.9190 EELEC = -485201.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 186036.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318173.6698 EKtot = 78039.5661 EPtot = -396213.2359 BOND = 1438.9377 ANGLE = 3722.0607 DIHED = 5394.5285 1-4 NB = 1764.2723 1-4 EEL = 24217.7840 VDWAALS = 52481.7067 EELEC = -485232.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 186037.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.3187 EKtot = 78164.7981 EPtot = -396338.1167 BOND = 1394.7276 ANGLE = 3664.8075 DIHED = 5361.0870 1-4 NB = 1781.7557 1-4 EEL = 24252.8085 VDWAALS = 52408.7717 EELEC = -485202.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 186038.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318173.8557 EKtot = 78191.6650 EPtot = -396365.5207 BOND = 1368.9165 ANGLE = 3741.8388 DIHED = 5373.3627 1-4 NB = 1768.1871 1-4 EEL = 24291.1527 VDWAALS = 51872.7041 EELEC = -484781.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 186039.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318174.1562 EKtot = 78008.0832 EPtot = -396182.2394 BOND = 1425.5753 ANGLE = 3714.4209 DIHED = 5410.5312 1-4 NB = 1782.1836 1-4 EEL = 24282.6156 VDWAALS = 52962.0777 EELEC = -485759.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 186040.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.7242 EKtot = 78084.5883 EPtot = -396258.3125 BOND = 1398.0613 ANGLE = 3684.7714 DIHED = 5395.9865 1-4 NB = 1779.1545 1-4 EEL = 24289.6920 VDWAALS = 52978.7885 EELEC = -485784.7666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 186041.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318174.0673 EKtot = 78209.0711 EPtot = -396383.1385 BOND = 1396.9410 ANGLE = 3734.2079 DIHED = 5327.7560 1-4 NB = 1751.6283 1-4 EEL = 24288.0221 VDWAALS = 52001.0858 EELEC = -484882.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 186042.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318171.9865 EKtot = 77905.9525 EPtot = -396077.9390 BOND = 1386.9488 ANGLE = 3680.6068 DIHED = 5385.2888 1-4 NB = 1795.8725 1-4 EEL = 24334.6659 VDWAALS = 52012.7813 EELEC = -484674.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 186043.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.8391 EKtot = 78000.1684 EPtot = -396173.0075 BOND = 1412.5204 ANGLE = 3708.1903 DIHED = 5354.3810 1-4 NB = 1774.3369 1-4 EEL = 24212.7648 VDWAALS = 52177.3699 EELEC = -484812.5708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 186044.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318174.9553 EKtot = 78230.4439 EPtot = -396405.3992 BOND = 1409.7192 ANGLE = 3629.1559 DIHED = 5388.8391 1-4 NB = 1781.8389 1-4 EEL = 24327.4937 VDWAALS = 52247.7444 EELEC = -485190.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 186045.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318172.8774 EKtot = 78009.2456 EPtot = -396182.1230 BOND = 1392.0657 ANGLE = 3741.7703 DIHED = 5382.1890 1-4 NB = 1749.6716 1-4 EEL = 24275.0931 VDWAALS = 52431.0304 EELEC = -485153.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 186046.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318173.1980 EKtot = 77908.5764 EPtot = -396081.7744 BOND = 1412.8121 ANGLE = 3709.7410 DIHED = 5380.1918 1-4 NB = 1760.4972 1-4 EEL = 24307.9385 VDWAALS = 52641.1300 EELEC = -485294.0850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 186047.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318176.2556 EKtot = 78137.7686 EPtot = -396314.0242 BOND = 1368.5039 ANGLE = 3636.3731 DIHED = 5446.5448 1-4 NB = 1795.8853 1-4 EEL = 24316.2178 VDWAALS = 52397.1972 EELEC = -485274.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 186048.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318174.2914 EKtot = 78470.8379 EPtot = -396645.1293 BOND = 1354.2643 ANGLE = 3619.4094 DIHED = 5370.8599 1-4 NB = 1814.5070 1-4 EEL = 24386.3525 VDWAALS = 52037.2860 EELEC = -485227.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 186049.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318173.1842 EKtot = 77895.5508 EPtot = -396068.7350 BOND = 1395.8668 ANGLE = 3671.3754 DIHED = 5377.8997 1-4 NB = 1776.9336 1-4 EEL = 24342.6140 VDWAALS = 52598.6069 EELEC = -485232.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 186050.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318174.9407 EKtot = 77956.3880 EPtot = -396131.3287 BOND = 1364.5727 ANGLE = 3763.7627 DIHED = 5385.4041 1-4 NB = 1784.4675 1-4 EEL = 24350.8275 VDWAALS = 52471.5263 EELEC = -485251.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 186051.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318174.6137 EKtot = 78316.9282 EPtot = -396491.5419 BOND = 1405.1436 ANGLE = 3703.3539 DIHED = 5383.1001 1-4 NB = 1749.7986 1-4 EEL = 24276.5802 VDWAALS = 52491.9554 EELEC = -485501.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 186052.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318172.7125 EKtot = 78039.1836 EPtot = -396211.8961 BOND = 1386.2054 ANGLE = 3745.8613 DIHED = 5382.1766 1-4 NB = 1767.7386 1-4 EEL = 24312.9930 VDWAALS = 53342.6176 EELEC = -486149.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 186053.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318173.4617 EKtot = 78278.3446 EPtot = -396451.8063 BOND = 1371.6847 ANGLE = 3670.4889 DIHED = 5381.9171 1-4 NB = 1814.6814 1-4 EEL = 24364.9209 VDWAALS = 51927.3101 EELEC = -484982.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 186054.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318172.4973 EKtot = 77795.0476 EPtot = -395967.5449 BOND = 1400.9022 ANGLE = 3731.4980 DIHED = 5396.2956 1-4 NB = 1765.1535 1-4 EEL = 24309.0158 VDWAALS = 52325.8733 EELEC = -484896.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 186055.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318173.4758 EKtot = 78012.6092 EPtot = -396186.0850 BOND = 1379.4764 ANGLE = 3683.8911 DIHED = 5362.6794 1-4 NB = 1789.1283 1-4 EEL = 24338.9309 VDWAALS = 52378.0062 EELEC = -485118.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 186056.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318172.6701 EKtot = 77837.9606 EPtot = -396010.6306 BOND = 1396.8643 ANGLE = 3681.1349 DIHED = 5392.0899 1-4 NB = 1773.8486 1-4 EEL = 24424.3160 VDWAALS = 52704.4429 EELEC = -485383.3273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 186057.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318173.4730 EKtot = 78318.1301 EPtot = -396491.6031 BOND = 1394.8730 ANGLE = 3708.4176 DIHED = 5418.1087 1-4 NB = 1740.3738 1-4 EEL = 24288.9919 VDWAALS = 52488.4400 EELEC = -485530.8081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 186058.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318174.7285 EKtot = 77941.8126 EPtot = -396116.5411 BOND = 1374.5075 ANGLE = 3697.3942 DIHED = 5410.0371 1-4 NB = 1764.7147 1-4 EEL = 24351.5853 VDWAALS = 52402.8365 EELEC = -485117.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 186059.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318173.4160 EKtot = 78079.3905 EPtot = -396252.8065 BOND = 1374.0318 ANGLE = 3721.8503 DIHED = 5360.9970 1-4 NB = 1769.3807 1-4 EEL = 24324.2995 VDWAALS = 52639.5778 EELEC = -485442.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 186060.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318173.1726 EKtot = 78304.8175 EPtot = -396477.9901 BOND = 1414.5280 ANGLE = 3678.7640 DIHED = 5364.6041 1-4 NB = 1746.4454 1-4 EEL = 24329.1452 VDWAALS = 52181.4673 EELEC = -485192.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 186061.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318174.4630 EKtot = 78026.2973 EPtot = -396200.7603 BOND = 1393.5599 ANGLE = 3711.3398 DIHED = 5406.8540 1-4 NB = 1773.2279 1-4 EEL = 24415.6776 VDWAALS = 52504.8965 EELEC = -485406.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 186062.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318173.8571 EKtot = 78193.5910 EPtot = -396367.4481 BOND = 1410.2373 ANGLE = 3661.0371 DIHED = 5361.5780 1-4 NB = 1778.1507 1-4 EEL = 24286.5797 VDWAALS = 52229.5599 EELEC = -485094.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 186063.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318173.0614 EKtot = 77926.1521 EPtot = -396099.2135 BOND = 1365.8380 ANGLE = 3746.7710 DIHED = 5398.5125 1-4 NB = 1758.6811 1-4 EEL = 24301.6690 VDWAALS = 52314.5419 EELEC = -484985.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 186064.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318173.6083 EKtot = 77901.4401 EPtot = -396075.0484 BOND = 1368.1605 ANGLE = 3667.0145 DIHED = 5388.3024 1-4 NB = 1810.8098 1-4 EEL = 24312.0167 VDWAALS = 52473.2772 EELEC = -485094.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 186065.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.4280 EKtot = 78124.3607 EPtot = -396297.7887 BOND = 1427.0056 ANGLE = 3703.6894 DIHED = 5350.3343 1-4 NB = 1782.5584 1-4 EEL = 24317.4535 VDWAALS = 52529.8077 EELEC = -485408.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 186066.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318175.0395 EKtot = 78031.6133 EPtot = -396206.6528 BOND = 1439.5463 ANGLE = 3646.8356 DIHED = 5372.2660 1-4 NB = 1769.4339 1-4 EEL = 24304.4119 VDWAALS = 52530.1629 EELEC = -485269.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 186067.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.0744 EKtot = 78088.0636 EPtot = -396261.1379 BOND = 1361.2792 ANGLE = 3786.3830 DIHED = 5361.7742 1-4 NB = 1799.9202 1-4 EEL = 24360.6315 VDWAALS = 52789.2827 EELEC = -485720.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 186068.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318172.6690 EKtot = 78008.9587 EPtot = -396181.6278 BOND = 1339.9121 ANGLE = 3746.5117 DIHED = 5359.5755 1-4 NB = 1791.9313 1-4 EEL = 24320.1266 VDWAALS = 52121.3608 EELEC = -484861.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 186069.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318174.0134 EKtot = 78303.6144 EPtot = -396477.6278 BOND = 1394.8757 ANGLE = 3678.6210 DIHED = 5426.9920 1-4 NB = 1794.1079 1-4 EEL = 24359.3410 VDWAALS = 52203.6041 EELEC = -485335.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 186070.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318173.5835 EKtot = 78188.9001 EPtot = -396362.4836 BOND = 1418.0844 ANGLE = 3708.7844 DIHED = 5389.5287 1-4 NB = 1781.1314 1-4 EEL = 24258.3092 VDWAALS = 52401.7209 EELEC = -485320.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 186071.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318172.6946 EKtot = 78155.9574 EPtot = -396328.6520 BOND = 1386.4194 ANGLE = 3723.2931 DIHED = 5360.4713 1-4 NB = 1778.7913 1-4 EEL = 24347.1996 VDWAALS = 52034.3111 EELEC = -484959.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 186072.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318175.1945 EKtot = 77980.2205 EPtot = -396155.4150 BOND = 1355.0969 ANGLE = 3616.2039 DIHED = 5377.7859 1-4 NB = 1778.2169 1-4 EEL = 24325.4060 VDWAALS = 52426.9049 EELEC = -485035.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 186073.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318173.9733 EKtot = 78225.2216 EPtot = -396399.1950 BOND = 1386.1841 ANGLE = 3689.0302 DIHED = 5350.6079 1-4 NB = 1802.7636 1-4 EEL = 24338.3734 VDWAALS = 52353.3885 EELEC = -485319.5427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 186074.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318173.3141 EKtot = 78124.0282 EPtot = -396297.3423 BOND = 1362.6024 ANGLE = 3703.9649 DIHED = 5380.4548 1-4 NB = 1796.9880 1-4 EEL = 24345.1633 VDWAALS = 52368.6792 EELEC = -485255.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 186075.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318174.9894 EKtot = 78340.4124 EPtot = -396515.4018 BOND = 1388.5908 ANGLE = 3720.6971 DIHED = 5390.2971 1-4 NB = 1800.5007 1-4 EEL = 24281.3553 VDWAALS = 52182.3738 EELEC = -485279.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 186076.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318171.2999 EKtot = 77893.2573 EPtot = -396064.5572 BOND = 1396.5422 ANGLE = 3787.4752 DIHED = 5366.5596 1-4 NB = 1777.4070 1-4 EEL = 24340.9774 VDWAALS = 52267.5870 EELEC = -485001.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 186077.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318174.1838 EKtot = 78562.2088 EPtot = -396736.3926 BOND = 1379.4730 ANGLE = 3678.8496 DIHED = 5342.0304 1-4 NB = 1789.4078 1-4 EEL = 24329.1934 VDWAALS = 52704.9323 EELEC = -485960.2790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 186078.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318172.6232 EKtot = 77814.2564 EPtot = -395986.8796 BOND = 1425.0146 ANGLE = 3695.4926 DIHED = 5343.8988 1-4 NB = 1777.8918 1-4 EEL = 24266.4038 VDWAALS = 52498.6167 EELEC = -484994.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 186079.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318175.2225 EKtot = 78195.0301 EPtot = -396370.2526 BOND = 1439.0741 ANGLE = 3689.4632 DIHED = 5380.9135 1-4 NB = 1773.9227 1-4 EEL = 24277.4990 VDWAALS = 52312.6897 EELEC = -485243.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 186080.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318174.2989 EKtot = 78104.3146 EPtot = -396278.6135 BOND = 1393.1533 ANGLE = 3737.2032 DIHED = 5333.9892 1-4 NB = 1758.8806 1-4 EEL = 24322.8820 VDWAALS = 52542.8019 EELEC = -485367.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 186081.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318172.7977 EKtot = 78283.1938 EPtot = -396455.9915 BOND = 1402.2445 ANGLE = 3769.3663 DIHED = 5369.2438 1-4 NB = 1836.7018 1-4 EEL = 24406.3864 VDWAALS = 52664.3664 EELEC = -485904.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 186082.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.0608 EKtot = 77902.7831 EPtot = -396074.8439 BOND = 1457.3487 ANGLE = 3736.5139 DIHED = 5366.2253 1-4 NB = 1813.3829 1-4 EEL = 24292.3414 VDWAALS = 52691.1633 EELEC = -485431.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 186083.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318173.0121 EKtot = 78024.4454 EPtot = -396197.4576 BOND = 1319.0029 ANGLE = 3741.0884 DIHED = 5349.9354 1-4 NB = 1811.7941 1-4 EEL = 24352.1793 VDWAALS = 52660.1529 EELEC = -485431.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 186084.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318172.8282 EKtot = 78175.7369 EPtot = -396348.5651 BOND = 1406.7280 ANGLE = 3711.4385 DIHED = 5369.1979 1-4 NB = 1774.2436 1-4 EEL = 24282.5325 VDWAALS = 52315.3318 EELEC = -485208.0375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 186085.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318173.6320 EKtot = 77973.1713 EPtot = -396146.8033 BOND = 1422.8423 ANGLE = 3659.0883 DIHED = 5345.9383 1-4 NB = 1781.9199 1-4 EEL = 24309.8340 VDWAALS = 51857.9899 EELEC = -484524.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 186086.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318173.1345 EKtot = 78192.6372 EPtot = -396365.7717 BOND = 1419.7510 ANGLE = 3651.4799 DIHED = 5410.7383 1-4 NB = 1776.9734 1-4 EEL = 24289.6752 VDWAALS = 52361.8317 EELEC = -485276.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 186087.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318171.8168 EKtot = 78223.3725 EPtot = -396395.1893 BOND = 1404.9401 ANGLE = 3703.6422 DIHED = 5400.0174 1-4 NB = 1769.4026 1-4 EEL = 24345.4715 VDWAALS = 52751.7666 EELEC = -485770.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 186088.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318174.1641 EKtot = 78338.5643 EPtot = -396512.7284 BOND = 1389.3044 ANGLE = 3678.2944 DIHED = 5383.0164 1-4 NB = 1775.0077 1-4 EEL = 24333.5249 VDWAALS = 51883.0388 EELEC = -484954.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 186089.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318172.8385 EKtot = 78223.5439 EPtot = -396396.3824 BOND = 1444.0002 ANGLE = 3623.0762 DIHED = 5329.7319 1-4 NB = 1820.2688 1-4 EEL = 24373.4711 VDWAALS = 52831.4366 EELEC = -485818.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 186090.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.4582 EKtot = 78051.7801 EPtot = -396224.2384 BOND = 1389.6630 ANGLE = 3724.3401 DIHED = 5378.1132 1-4 NB = 1776.1141 1-4 EEL = 24324.9310 VDWAALS = 52174.2973 EELEC = -484991.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 186091.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318171.5437 EKtot = 77938.0319 EPtot = -396109.5756 BOND = 1381.1389 ANGLE = 3707.4760 DIHED = 5389.0531 1-4 NB = 1765.9313 1-4 EEL = 24302.4442 VDWAALS = 52479.5008 EELEC = -485135.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 186092.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318173.8755 EKtot = 77995.3590 EPtot = -396169.2346 BOND = 1381.7722 ANGLE = 3667.6870 DIHED = 5350.1717 1-4 NB = 1805.3400 1-4 EEL = 24313.0241 VDWAALS = 52228.9846 EELEC = -484916.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 186093.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318172.5448 EKtot = 78267.1099 EPtot = -396439.6546 BOND = 1381.8033 ANGLE = 3679.7087 DIHED = 5424.2039 1-4 NB = 1764.4502 1-4 EEL = 24269.3370 VDWAALS = 51972.0220 EELEC = -484931.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 186094.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318174.1373 EKtot = 78246.3756 EPtot = -396420.5129 BOND = 1374.4192 ANGLE = 3651.6555 DIHED = 5356.7582 1-4 NB = 1802.3709 1-4 EEL = 24404.5247 VDWAALS = 51931.5086 EELEC = -484941.7500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 186095.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318173.8309 EKtot = 78277.4286 EPtot = -396451.2595 BOND = 1391.5205 ANGLE = 3709.8070 DIHED = 5379.0028 1-4 NB = 1787.9553 1-4 EEL = 24275.9758 VDWAALS = 52116.7144 EELEC = -485112.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 186096.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318172.2862 EKtot = 78086.0090 EPtot = -396258.2952 BOND = 1429.3304 ANGLE = 3659.4348 DIHED = 5423.4920 1-4 NB = 1787.1703 1-4 EEL = 24309.7460 VDWAALS = 52577.1590 EELEC = -485444.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 186097.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318172.9026 EKtot = 78026.5301 EPtot = -396199.4327 BOND = 1374.2432 ANGLE = 3698.4908 DIHED = 5358.4067 1-4 NB = 1762.7207 1-4 EEL = 24348.1797 VDWAALS = 52697.2586 EELEC = -485438.7325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 186098.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318173.5065 EKtot = 78051.3099 EPtot = -396224.8163 BOND = 1419.1535 ANGLE = 3690.1893 DIHED = 5376.3445 1-4 NB = 1796.6200 1-4 EEL = 24266.8308 VDWAALS = 52378.9122 EELEC = -485152.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 186099.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318174.5669 EKtot = 78164.1175 EPtot = -396338.6844 BOND = 1481.4194 ANGLE = 3599.2543 DIHED = 5379.9224 1-4 NB = 1797.6392 1-4 EEL = 24276.2838 VDWAALS = 52431.2837 EELEC = -485304.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 186100.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318172.9438 EKtot = 78101.2625 EPtot = -396274.2063 BOND = 1392.0425 ANGLE = 3713.2451 DIHED = 5384.8564 1-4 NB = 1796.3743 1-4 EEL = 24295.9671 VDWAALS = 52693.1349 EELEC = -485549.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 186101.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318173.0885 EKtot = 77971.7838 EPtot = -396144.8723 BOND = 1417.7941 ANGLE = 3705.1623 DIHED = 5371.4779 1-4 NB = 1795.7191 1-4 EEL = 24396.0970 VDWAALS = 51894.2435 EELEC = -484725.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 186102.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.8200 EKtot = 78052.0367 EPtot = -396226.8566 BOND = 1449.1879 ANGLE = 3638.6335 DIHED = 5401.8726 1-4 NB = 1799.8199 1-4 EEL = 24380.0885 VDWAALS = 52593.7166 EELEC = -485490.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 186103.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318173.2929 EKtot = 78272.6748 EPtot = -396445.9677 BOND = 1382.4882 ANGLE = 3680.2682 DIHED = 5400.7910 1-4 NB = 1771.6107 1-4 EEL = 24345.6574 VDWAALS = 52519.7785 EELEC = -485546.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 186104.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.4850 EKtot = 78107.2320 EPtot = -396279.7170 BOND = 1378.8487 ANGLE = 3726.2278 DIHED = 5364.0080 1-4 NB = 1798.2106 1-4 EEL = 24371.3116 VDWAALS = 52771.2608 EELEC = -485689.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 186105.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318172.4351 EKtot = 78134.0319 EPtot = -396306.4670 BOND = 1385.9766 ANGLE = 3657.8762 DIHED = 5352.9324 1-4 NB = 1802.6416 1-4 EEL = 24377.8606 VDWAALS = 52123.8586 EELEC = -485007.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 186106.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318175.6655 EKtot = 78390.7677 EPtot = -396566.4333 BOND = 1399.8028 ANGLE = 3689.6244 DIHED = 5408.2722 1-4 NB = 1743.9029 1-4 EEL = 24307.5061 VDWAALS = 52570.1518 EELEC = -485685.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 186107.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318174.7260 EKtot = 78081.9716 EPtot = -396256.6976 BOND = 1391.4957 ANGLE = 3680.7252 DIHED = 5418.8090 1-4 NB = 1792.8595 1-4 EEL = 24315.8287 VDWAALS = 52279.0766 EELEC = -485135.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 186108.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318172.4642 EKtot = 77915.0809 EPtot = -396087.5451 BOND = 1380.9174 ANGLE = 3669.8211 DIHED = 5377.1382 1-4 NB = 1750.4446 1-4 EEL = 24262.6318 VDWAALS = 51843.6321 EELEC = -484372.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 186109.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.4764 EKtot = 78103.6357 EPtot = -396277.1121 BOND = 1370.1998 ANGLE = 3731.5321 DIHED = 5363.8926 1-4 NB = 1792.5189 1-4 EEL = 24330.0502 VDWAALS = 52529.8518 EELEC = -485395.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 186110.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318171.4189 EKtot = 77911.2617 EPtot = -396082.6806 BOND = 1389.0064 ANGLE = 3708.9273 DIHED = 5375.6606 1-4 NB = 1767.2343 1-4 EEL = 24299.6382 VDWAALS = 52092.2162 EELEC = -484715.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 186111.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318172.8856 EKtot = 78190.4043 EPtot = -396363.2899 BOND = 1410.1322 ANGLE = 3652.7457 DIHED = 5410.9461 1-4 NB = 1779.0929 1-4 EEL = 24292.3166 VDWAALS = 52766.0012 EELEC = -485674.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 186112.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318172.2213 EKtot = 77910.4083 EPtot = -396082.6296 BOND = 1381.7331 ANGLE = 3688.8756 DIHED = 5406.7473 1-4 NB = 1777.5106 1-4 EEL = 24331.4741 VDWAALS = 52115.4254 EELEC = -484784.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 186113.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.9950 EKtot = 78034.5761 EPtot = -396207.5711 BOND = 1387.4109 ANGLE = 3660.7470 DIHED = 5426.6851 1-4 NB = 1776.4332 1-4 EEL = 24272.3262 VDWAALS = 53098.6333 EELEC = -485829.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 186114.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318172.6139 EKtot = 78245.8991 EPtot = -396418.5130 BOND = 1390.9582 ANGLE = 3677.9628 DIHED = 5377.9609 1-4 NB = 1795.2341 1-4 EEL = 24324.2946 VDWAALS = 53410.1996 EELEC = -486395.1232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 186115.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.0413 EKtot = 78083.5252 EPtot = -396256.5666 BOND = 1404.2184 ANGLE = 3667.4343 DIHED = 5360.7359 1-4 NB = 1764.4799 1-4 EEL = 24319.6586 VDWAALS = 52363.5212 EELEC = -485136.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 186116.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318172.7868 EKtot = 77865.0258 EPtot = -396037.8127 BOND = 1343.0161 ANGLE = 3682.0856 DIHED = 5392.4467 1-4 NB = 1796.1714 1-4 EEL = 24396.7025 VDWAALS = 52514.2450 EELEC = -485162.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 186117.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318173.9434 EKtot = 78206.9262 EPtot = -396380.8696 BOND = 1414.2698 ANGLE = 3616.8161 DIHED = 5367.3574 1-4 NB = 1763.3364 1-4 EEL = 24311.0939 VDWAALS = 52451.2995 EELEC = -485305.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 186118.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318172.7400 EKtot = 78213.4507 EPtot = -396386.1906 BOND = 1392.1138 ANGLE = 3704.7617 DIHED = 5393.2778 1-4 NB = 1794.5449 1-4 EEL = 24350.4507 VDWAALS = 52400.2434 EELEC = -485421.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 186119.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.5198 EKtot = 78087.0742 EPtot = -396260.5940 BOND = 1378.4904 ANGLE = 3655.4200 DIHED = 5359.0209 1-4 NB = 1796.9242 1-4 EEL = 24310.8245 VDWAALS = 52743.7887 EELEC = -485505.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 186120.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318175.0576 EKtot = 78149.3356 EPtot = -396324.3932 BOND = 1333.8949 ANGLE = 3611.0138 DIHED = 5364.8051 1-4 NB = 1807.2788 1-4 EEL = 24340.7508 VDWAALS = 52269.0873 EELEC = -485051.2238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 186121.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318173.8563 EKtot = 77848.7356 EPtot = -396022.5919 BOND = 1431.1708 ANGLE = 3696.3970 DIHED = 5364.2355 1-4 NB = 1783.4658 1-4 EEL = 24346.6768 VDWAALS = 52198.0636 EELEC = -484842.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 186122.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318174.3122 EKtot = 78350.9004 EPtot = -396525.2127 BOND = 1403.3749 ANGLE = 3689.7046 DIHED = 5348.6184 1-4 NB = 1803.3437 1-4 EEL = 24301.9976 VDWAALS = 52850.0029 EELEC = -485922.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 186123.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318173.8087 EKtot = 78079.1768 EPtot = -396252.9855 BOND = 1411.7970 ANGLE = 3654.0371 DIHED = 5359.6501 1-4 NB = 1785.0318 1-4 EEL = 24295.1387 VDWAALS = 52479.1137 EELEC = -485237.7539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 186124.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318174.1884 EKtot = 78403.5367 EPtot = -396577.7251 BOND = 1369.0988 ANGLE = 3644.6597 DIHED = 5388.2585 1-4 NB = 1782.1220 1-4 EEL = 24377.8892 VDWAALS = 52203.6597 EELEC = -485343.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 186125.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318173.9302 EKtot = 77995.3148 EPtot = -396169.2450 BOND = 1343.2249 ANGLE = 3663.7867 DIHED = 5412.7455 1-4 NB = 1794.0520 1-4 EEL = 24353.0077 VDWAALS = 52459.9578 EELEC = -485196.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 186126.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318173.4111 EKtot = 78053.4283 EPtot = -396226.8395 BOND = 1378.1281 ANGLE = 3668.6235 DIHED = 5403.3700 1-4 NB = 1746.6903 1-4 EEL = 24279.7628 VDWAALS = 51994.6728 EELEC = -484698.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 186127.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318173.6255 EKtot = 78183.9669 EPtot = -396357.5924 BOND = 1374.6695 ANGLE = 3703.2348 DIHED = 5372.0409 1-4 NB = 1799.5767 1-4 EEL = 24415.2627 VDWAALS = 52648.8281 EELEC = -485671.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7185E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 186128.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318173.2256 EKtot = 78372.0278 EPtot = -396545.2534 BOND = 1374.5287 ANGLE = 3678.4102 DIHED = 5392.5150 1-4 NB = 1795.2609 1-4 EEL = 24308.0761 VDWAALS = 52675.6061 EELEC = -485769.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 186129.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318173.9522 EKtot = 77933.3542 EPtot = -396107.3064 BOND = 1372.1237 ANGLE = 3698.9808 DIHED = 5402.9109 1-4 NB = 1763.0067 1-4 EEL = 24213.9269 VDWAALS = 52216.6168 EELEC = -484774.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 186130.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318172.7570 EKtot = 77861.0513 EPtot = -396033.8082 BOND = 1368.9328 ANGLE = 3673.3082 DIHED = 5366.0666 1-4 NB = 1781.8227 1-4 EEL = 24300.5726 VDWAALS = 52299.7579 EELEC = -484824.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 186131.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318173.3914 EKtot = 78196.0243 EPtot = -396369.4157 BOND = 1355.5793 ANGLE = 3747.1841 DIHED = 5400.6157 1-4 NB = 1786.2559 1-4 EEL = 24295.6493 VDWAALS = 51995.5714 EELEC = -484950.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 186132.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318173.8984 EKtot = 78238.2343 EPtot = -396412.1327 BOND = 1382.8188 ANGLE = 3696.9378 DIHED = 5356.6165 1-4 NB = 1774.4573 1-4 EEL = 24344.5157 VDWAALS = 52776.1767 EELEC = -485743.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 186133.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318172.3043 EKtot = 78150.5611 EPtot = -396322.8655 BOND = 1377.2143 ANGLE = 3713.6822 DIHED = 5414.6911 1-4 NB = 1797.2849 1-4 EEL = 24329.6464 VDWAALS = 52793.2943 EELEC = -485748.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 186134.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.1678 EKtot = 78054.1311 EPtot = -396228.2989 BOND = 1439.4977 ANGLE = 3689.8552 DIHED = 5379.4854 1-4 NB = 1762.3828 1-4 EEL = 24226.7698 VDWAALS = 52475.6823 EELEC = -485201.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 186135.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318174.4477 EKtot = 78331.0176 EPtot = -396505.4654 BOND = 1376.2224 ANGLE = 3733.2446 DIHED = 5385.6675 1-4 NB = 1781.8959 1-4 EEL = 24266.1451 VDWAALS = 52725.3665 EELEC = -485774.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 186136.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318173.2644 EKtot = 77968.1541 EPtot = -396141.4185 BOND = 1399.5542 ANGLE = 3757.5194 DIHED = 5396.2938 1-4 NB = 1777.9787 1-4 EEL = 24349.8280 VDWAALS = 52553.7093 EELEC = -485376.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3345E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 186137.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318173.8365 EKtot = 77784.0038 EPtot = -395957.8403 BOND = 1357.2340 ANGLE = 3663.1018 DIHED = 5377.6740 1-4 NB = 1781.7240 1-4 EEL = 24402.4136 VDWAALS = 52184.1560 EELEC = -484724.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 186138.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.8568 EKtot = 78083.6510 EPtot = -396257.5078 BOND = 1389.7841 ANGLE = 3689.9309 DIHED = 5413.4753 1-4 NB = 1798.0823 1-4 EEL = 24305.5509 VDWAALS = 52468.0254 EELEC = -485322.3566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 186139.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318172.8821 EKtot = 78108.1302 EPtot = -396281.0123 BOND = 1358.3213 ANGLE = 3689.4770 DIHED = 5419.7575 1-4 NB = 1744.8722 1-4 EEL = 24313.0927 VDWAALS = 52836.0053 EELEC = -485642.5382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 186140.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318174.2821 EKtot = 77821.7395 EPtot = -395996.0216 BOND = 1352.1018 ANGLE = 3678.3812 DIHED = 5418.4699 1-4 NB = 1802.6423 1-4 EEL = 24320.0215 VDWAALS = 52299.1890 EELEC = -484866.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 186141.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318173.5244 EKtot = 77958.5197 EPtot = -396132.0441 BOND = 1403.8604 ANGLE = 3687.4454 DIHED = 5418.1234 1-4 NB = 1779.4689 1-4 EEL = 24383.2055 VDWAALS = 52369.3919 EELEC = -485173.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 186142.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318172.6988 EKtot = 77801.7998 EPtot = -395974.4986 BOND = 1342.4974 ANGLE = 3745.3946 DIHED = 5414.9015 1-4 NB = 1777.4643 1-4 EEL = 24341.5033 VDWAALS = 52353.7974 EELEC = -484950.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 186143.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318173.6330 EKtot = 78134.2289 EPtot = -396307.8620 BOND = 1369.6456 ANGLE = 3667.2583 DIHED = 5365.2966 1-4 NB = 1802.3625 1-4 EEL = 24369.8448 VDWAALS = 52374.2477 EELEC = -485256.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 186144.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318173.0119 EKtot = 78186.6633 EPtot = -396359.6752 BOND = 1419.1145 ANGLE = 3685.3313 DIHED = 5411.3364 1-4 NB = 1788.1351 1-4 EEL = 24313.0317 VDWAALS = 52560.9130 EELEC = -485537.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 186145.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318174.2580 EKtot = 78060.7489 EPtot = -396235.0069 BOND = 1370.6512 ANGLE = 3679.7351 DIHED = 5429.8960 1-4 NB = 1807.8904 1-4 EEL = 24375.1598 VDWAALS = 53287.8580 EELEC = -486186.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 186146.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318172.7166 EKtot = 78310.0504 EPtot = -396482.7670 BOND = 1388.5099 ANGLE = 3703.8485 DIHED = 5345.7550 1-4 NB = 1803.0243 1-4 EEL = 24368.0298 VDWAALS = 52308.9164 EELEC = -485400.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 186147.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318173.3104 EKtot = 77988.7838 EPtot = -396162.0942 BOND = 1332.3598 ANGLE = 3779.0913 DIHED = 5396.5262 1-4 NB = 1767.3282 1-4 EEL = 24253.4758 VDWAALS = 52153.4004 EELEC = -484844.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 186148.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318173.9351 EKtot = 78304.6248 EPtot = -396478.5599 BOND = 1388.2790 ANGLE = 3715.4411 DIHED = 5369.1331 1-4 NB = 1795.1559 1-4 EEL = 24244.7550 VDWAALS = 52474.8724 EELEC = -485466.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 186149.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318174.0928 EKtot = 78197.9477 EPtot = -396372.0405 BOND = 1347.6804 ANGLE = 3673.3282 DIHED = 5381.5473 1-4 NB = 1807.3595 1-4 EEL = 24319.9618 VDWAALS = 52779.2588 EELEC = -485681.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 186150.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318171.8422 EKtot = 78238.8032 EPtot = -396410.6454 BOND = 1412.5126 ANGLE = 3777.3763 DIHED = 5339.9862 1-4 NB = 1798.2902 1-4 EEL = 24290.1790 VDWAALS = 52438.4948 EELEC = -485467.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 186151.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318172.0387 EKtot = 78233.0229 EPtot = -396405.0616 BOND = 1358.4740 ANGLE = 3690.9498 DIHED = 5377.6720 1-4 NB = 1779.2089 1-4 EEL = 24386.1220 VDWAALS = 52874.1557 EELEC = -485871.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 186152.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318173.7627 EKtot = 78432.5423 EPtot = -396606.3050 BOND = 1443.6518 ANGLE = 3645.7160 DIHED = 5372.1164 1-4 NB = 1783.9866 1-4 EEL = 24382.5569 VDWAALS = 52242.6583 EELEC = -485476.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 186153.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.3518 EKtot = 78211.4101 EPtot = -396384.7619 BOND = 1359.1482 ANGLE = 3753.7180 DIHED = 5399.4015 1-4 NB = 1791.6043 1-4 EEL = 24273.6563 VDWAALS = 52370.3681 EELEC = -485332.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 186154.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318173.2968 EKtot = 78172.0590 EPtot = -396345.3558 BOND = 1418.4298 ANGLE = 3660.4623 DIHED = 5368.2810 1-4 NB = 1812.6661 1-4 EEL = 24304.7222 VDWAALS = 52460.3261 EELEC = -485370.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 186155.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318173.7612 EKtot = 77875.2424 EPtot = -396049.0036 BOND = 1389.3487 ANGLE = 3742.2611 DIHED = 5346.2520 1-4 NB = 1824.6019 1-4 EEL = 24277.2282 VDWAALS = 51972.5554 EELEC = -484601.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 186156.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318174.5108 EKtot = 77778.1798 EPtot = -395952.6906 BOND = 1382.2940 ANGLE = 3777.4008 DIHED = 5377.5675 1-4 NB = 1787.5068 1-4 EEL = 24318.3367 VDWAALS = 52031.7357 EELEC = -484627.5321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7442E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 186157.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318174.4606 EKtot = 78236.5875 EPtot = -396411.0481 BOND = 1426.3545 ANGLE = 3678.6508 DIHED = 5359.5853 1-4 NB = 1776.8004 1-4 EEL = 24265.8361 VDWAALS = 52817.0892 EELEC = -485735.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 186158.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318173.4979 EKtot = 78243.3171 EPtot = -396416.8150 BOND = 1474.5382 ANGLE = 3696.3751 DIHED = 5369.8672 1-4 NB = 1767.3132 1-4 EEL = 24210.8941 VDWAALS = 52460.1832 EELEC = -485395.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 186159.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318172.0585 EKtot = 77838.6884 EPtot = -396010.7469 BOND = 1418.4869 ANGLE = 3730.4183 DIHED = 5383.2552 1-4 NB = 1775.2290 1-4 EEL = 24242.5299 VDWAALS = 51760.1715 EELEC = -484320.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 186160.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318173.0915 EKtot = 77848.4026 EPtot = -396021.4941 BOND = 1419.9820 ANGLE = 3706.0199 DIHED = 5361.0979 1-4 NB = 1769.4810 1-4 EEL = 24277.3936 VDWAALS = 52588.8587 EELEC = -485144.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 186161.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318174.8278 EKtot = 78495.2446 EPtot = -396670.0724 BOND = 1374.0078 ANGLE = 3661.9875 DIHED = 5421.1037 1-4 NB = 1771.4725 1-4 EEL = 24232.5498 VDWAALS = 52932.7293 EELEC = -486063.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 186162.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318173.4700 EKtot = 77948.5620 EPtot = -396122.0320 BOND = 1378.3154 ANGLE = 3670.1282 DIHED = 5402.1130 1-4 NB = 1814.7190 1-4 EEL = 24315.8987 VDWAALS = 52493.4088 EELEC = -485196.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 186163.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318172.6206 EKtot = 77936.5629 EPtot = -396109.1835 BOND = 1351.6031 ANGLE = 3761.8625 DIHED = 5363.0573 1-4 NB = 1805.0614 1-4 EEL = 24333.0256 VDWAALS = 52188.8230 EELEC = -484912.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 186164.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318174.2280 EKtot = 78348.0690 EPtot = -396522.2970 BOND = 1382.9705 ANGLE = 3607.8571 DIHED = 5351.0939 1-4 NB = 1794.8209 1-4 EEL = 24287.7365 VDWAALS = 52912.9859 EELEC = -485859.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 186165.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318173.2075 EKtot = 77935.2192 EPtot = -396108.4267 BOND = 1404.9573 ANGLE = 3644.9782 DIHED = 5374.4124 1-4 NB = 1787.2925 1-4 EEL = 24294.3151 VDWAALS = 52292.6331 EELEC = -484907.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 186166.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.7111 EKtot = 78087.9773 EPtot = -396261.6884 BOND = 1373.0099 ANGLE = 3697.3543 DIHED = 5391.2317 1-4 NB = 1760.6918 1-4 EEL = 24253.6778 VDWAALS = 52356.8701 EELEC = -485094.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 186167.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.0143 EKtot = 78212.1701 EPtot = -396385.1844 BOND = 1439.2221 ANGLE = 3637.9623 DIHED = 5378.6639 1-4 NB = 1794.9512 1-4 EEL = 24315.9213 VDWAALS = 52598.8719 EELEC = -485550.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 186168.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318173.8905 EKtot = 78133.0129 EPtot = -396306.9034 BOND = 1449.9616 ANGLE = 3654.1503 DIHED = 5440.8152 1-4 NB = 1764.9599 1-4 EEL = 24333.0844 VDWAALS = 52858.3107 EELEC = -485808.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 186169.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318173.4075 EKtot = 78322.5437 EPtot = -396495.9512 BOND = 1405.2554 ANGLE = 3719.0652 DIHED = 5375.7515 1-4 NB = 1785.6753 1-4 EEL = 24351.2776 VDWAALS = 52934.0102 EELEC = -486066.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 186170.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318174.2259 EKtot = 78041.4255 EPtot = -396215.6514 BOND = 1409.8954 ANGLE = 3661.9056 DIHED = 5370.2220 1-4 NB = 1756.1482 1-4 EEL = 24327.4579 VDWAALS = 52071.2309 EELEC = -484812.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 186171.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318173.2702 EKtot = 77889.4391 EPtot = -396062.7093 BOND = 1354.5180 ANGLE = 3724.3003 DIHED = 5379.5361 1-4 NB = 1776.3061 1-4 EEL = 24269.9029 VDWAALS = 52656.9850 EELEC = -485224.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 186172.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318174.0511 EKtot = 77945.2849 EPtot = -396119.3360 BOND = 1372.2073 ANGLE = 3729.6231 DIHED = 5398.4133 1-4 NB = 1805.9907 1-4 EEL = 24292.3738 VDWAALS = 51794.6658 EELEC = -484512.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 186173.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318175.8141 EKtot = 78169.5438 EPtot = -396345.3580 BOND = 1395.5039 ANGLE = 3683.0397 DIHED = 5427.8310 1-4 NB = 1798.3905 1-4 EEL = 24270.2181 VDWAALS = 52403.8192 EELEC = -485324.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 186174.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318173.6508 EKtot = 78443.3580 EPtot = -396617.0088 BOND = 1370.2939 ANGLE = 3772.7428 DIHED = 5398.9482 1-4 NB = 1782.8376 1-4 EEL = 24337.5516 VDWAALS = 52234.9447 EELEC = -485514.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 186175.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318173.4466 EKtot = 78053.6038 EPtot = -396227.0504 BOND = 1375.0633 ANGLE = 3777.1985 DIHED = 5396.0645 1-4 NB = 1766.9164 1-4 EEL = 24285.9035 VDWAALS = 52678.3593 EELEC = -485506.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 186176.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318173.6445 EKtot = 78055.4825 EPtot = -396229.1270 BOND = 1372.1649 ANGLE = 3670.7732 DIHED = 5403.7248 1-4 NB = 1791.5388 1-4 EEL = 24321.4125 VDWAALS = 52142.0138 EELEC = -484930.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 186177.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318173.6631 EKtot = 77947.7931 EPtot = -396121.4563 BOND = 1452.5529 ANGLE = 3663.8489 DIHED = 5388.4638 1-4 NB = 1790.7219 1-4 EEL = 24339.5113 VDWAALS = 52676.7571 EELEC = -485433.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 186178.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318173.5867 EKtot = 78099.2730 EPtot = -396272.8597 BOND = 1355.8941 ANGLE = 3788.1086 DIHED = 5394.7868 1-4 NB = 1764.2217 1-4 EEL = 24321.5514 VDWAALS = 52570.2380 EELEC = -485467.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 186179.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318173.5596 EKtot = 77885.3272 EPtot = -396058.8868 BOND = 1376.9661 ANGLE = 3667.4877 DIHED = 5399.0385 1-4 NB = 1805.4185 1-4 EEL = 24354.9785 VDWAALS = 52563.2937 EELEC = -485226.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 186180.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318174.1947 EKtot = 78201.7381 EPtot = -396375.9328 BOND = 1388.8248 ANGLE = 3684.8874 DIHED = 5384.5775 1-4 NB = 1806.4978 1-4 EEL = 24307.3159 VDWAALS = 52028.9901 EELEC = -484977.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 186181.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318174.0922 EKtot = 77969.9554 EPtot = -396144.0476 BOND = 1402.0870 ANGLE = 3686.4028 DIHED = 5374.8332 1-4 NB = 1790.0115 1-4 EEL = 24311.3014 VDWAALS = 52391.8954 EELEC = -485100.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 186182.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.8994 EKtot = 77964.9423 EPtot = -396137.8416 BOND = 1349.7616 ANGLE = 3703.9240 DIHED = 5384.0372 1-4 NB = 1810.0596 1-4 EEL = 24282.4211 VDWAALS = 52138.5176 EELEC = -484806.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 186183.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318172.5930 EKtot = 77973.2317 EPtot = -396145.8246 BOND = 1347.6502 ANGLE = 3732.1866 DIHED = 5391.9830 1-4 NB = 1784.9994 1-4 EEL = 24293.2064 VDWAALS = 52798.7568 EELEC = -485494.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 186184.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318171.7261 EKtot = 77921.4139 EPtot = -396093.1401 BOND = 1403.0497 ANGLE = 3703.2911 DIHED = 5362.3216 1-4 NB = 1806.3511 1-4 EEL = 24277.3025 VDWAALS = 52361.5271 EELEC = -485006.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 186185.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318174.0251 EKtot = 78267.3788 EPtot = -396441.4039 BOND = 1346.8451 ANGLE = 3691.6647 DIHED = 5387.4226 1-4 NB = 1764.3552 1-4 EEL = 24209.5512 VDWAALS = 53181.6375 EELEC = -486022.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 186186.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318174.9824 EKtot = 78193.0659 EPtot = -396368.0483 BOND = 1319.7479 ANGLE = 3733.9382 DIHED = 5355.5925 1-4 NB = 1833.6305 1-4 EEL = 24313.9687 VDWAALS = 52388.1551 EELEC = -485313.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 186187.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.5576 EKtot = 78125.4138 EPtot = -396298.9713 BOND = 1355.8265 ANGLE = 3558.5871 DIHED = 5400.6322 1-4 NB = 1813.1690 1-4 EEL = 24374.9446 VDWAALS = 52885.4020 EELEC = -485687.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 186188.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.4958 EKtot = 78159.6966 EPtot = -396332.1925 BOND = 1385.7008 ANGLE = 3754.8966 DIHED = 5353.9483 1-4 NB = 1793.1362 1-4 EEL = 24291.9619 VDWAALS = 52160.5550 EELEC = -485072.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 186189.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318173.0597 EKtot = 78249.4130 EPtot = -396422.4726 BOND = 1352.6764 ANGLE = 3678.4355 DIHED = 5359.5506 1-4 NB = 1810.8890 1-4 EEL = 24306.1903 VDWAALS = 52242.4482 EELEC = -485172.6627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6908E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 186190.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.5113 EKtot = 78022.4741 EPtot = -396194.9854 BOND = 1452.2228 ANGLE = 3674.0676 DIHED = 5404.4027 1-4 NB = 1780.1543 1-4 EEL = 24298.1433 VDWAALS = 52327.8009 EELEC = -485131.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 186191.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318174.8082 EKtot = 78101.0096 EPtot = -396275.8178 BOND = 1354.0576 ANGLE = 3696.0048 DIHED = 5355.5095 1-4 NB = 1826.9565 1-4 EEL = 24340.9563 VDWAALS = 52369.7474 EELEC = -485219.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 186192.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318172.1569 EKtot = 78264.4293 EPtot = -396436.5862 BOND = 1437.6281 ANGLE = 3752.5531 DIHED = 5353.5296 1-4 NB = 1788.0792 1-4 EEL = 24313.5482 VDWAALS = 52527.3779 EELEC = -485609.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 186193.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318173.4296 EKtot = 78193.0773 EPtot = -396366.5069 BOND = 1388.2781 ANGLE = 3699.0640 DIHED = 5415.4848 1-4 NB = 1806.7853 1-4 EEL = 24329.3132 VDWAALS = 52366.3892 EELEC = -485371.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 186194.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318173.8206 EKtot = 78331.3938 EPtot = -396505.2144 BOND = 1382.6228 ANGLE = 3648.4054 DIHED = 5406.3363 1-4 NB = 1809.1547 1-4 EEL = 24394.4321 VDWAALS = 52496.1172 EELEC = -485642.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 186195.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318170.6610 EKtot = 78052.3761 EPtot = -396223.0371 BOND = 1413.6859 ANGLE = 3684.2074 DIHED = 5389.7627 1-4 NB = 1761.5616 1-4 EEL = 24329.6435 VDWAALS = 52483.3292 EELEC = -485285.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 186196.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318172.4011 EKtot = 78091.0125 EPtot = -396263.4136 BOND = 1440.8353 ANGLE = 3680.2438 DIHED = 5380.9873 1-4 NB = 1765.5609 1-4 EEL = 24336.4551 VDWAALS = 52273.4646 EELEC = -485140.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 186197.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318173.0568 EKtot = 77849.1738 EPtot = -396022.2307 BOND = 1390.5904 ANGLE = 3743.5794 DIHED = 5377.2600 1-4 NB = 1780.0373 1-4 EEL = 24245.2430 VDWAALS = 52990.0465 EELEC = -485548.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 186198.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318173.8972 EKtot = 78157.5456 EPtot = -396331.4428 BOND = 1387.9697 ANGLE = 3740.9390 DIHED = 5419.5129 1-4 NB = 1791.2858 1-4 EEL = 24270.9336 VDWAALS = 52407.5479 EELEC = -485349.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 186199.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318174.2751 EKtot = 78012.1154 EPtot = -396186.3905 BOND = 1422.2951 ANGLE = 3675.2445 DIHED = 5369.6395 1-4 NB = 1788.1105 1-4 EEL = 24341.7157 VDWAALS = 52759.3213 EELEC = -485542.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 186200.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.7498 EKtot = 77922.2920 EPtot = -396095.0419 BOND = 1439.3764 ANGLE = 3719.3438 DIHED = 5395.5645 1-4 NB = 1772.3926 1-4 EEL = 24267.4097 VDWAALS = 52087.3156 EELEC = -484776.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 186201.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318171.0126 EKtot = 78015.2966 EPtot = -396186.3092 BOND = 1365.6744 ANGLE = 3801.3628 DIHED = 5385.6308 1-4 NB = 1778.2644 1-4 EEL = 24397.9152 VDWAALS = 52354.7326 EELEC = -485269.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 186202.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318174.1451 EKtot = 78151.2795 EPtot = -396325.4245 BOND = 1382.0483 ANGLE = 3737.6781 DIHED = 5418.1586 1-4 NB = 1801.7039 1-4 EEL = 24358.7719 VDWAALS = 52840.5272 EELEC = -485864.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 186203.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318173.3819 EKtot = 78215.1812 EPtot = -396388.5631 BOND = 1473.7809 ANGLE = 3651.5239 DIHED = 5365.0934 1-4 NB = 1794.0531 1-4 EEL = 24347.2112 VDWAALS = 52530.0021 EELEC = -485550.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 186204.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318173.8357 EKtot = 78137.1726 EPtot = -396311.0084 BOND = 1433.8000 ANGLE = 3713.9554 DIHED = 5394.3115 1-4 NB = 1802.7065 1-4 EEL = 24287.0569 VDWAALS = 52393.2089 EELEC = -485336.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 186205.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318174.7132 EKtot = 78113.5528 EPtot = -396288.2660 BOND = 1370.8142 ANGLE = 3712.2640 DIHED = 5367.7283 1-4 NB = 1791.0852 1-4 EEL = 24300.1216 VDWAALS = 52512.7222 EELEC = -485343.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 186206.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318173.5577 EKtot = 77756.3357 EPtot = -395929.8935 BOND = 1340.0976 ANGLE = 3789.7652 DIHED = 5369.4639 1-4 NB = 1791.6394 1-4 EEL = 24328.6993 VDWAALS = 52344.5920 EELEC = -484894.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 186207.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318171.6057 EKtot = 77956.7602 EPtot = -396128.3659 BOND = 1433.0898 ANGLE = 3678.9536 DIHED = 5400.5079 1-4 NB = 1774.3257 1-4 EEL = 24311.2602 VDWAALS = 52166.1092 EELEC = -484892.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 186208.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318173.5227 EKtot = 77913.9085 EPtot = -396087.4312 BOND = 1377.8709 ANGLE = 3697.9399 DIHED = 5383.2775 1-4 NB = 1800.8079 1-4 EEL = 24328.6099 VDWAALS = 52638.9750 EELEC = -485314.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 186209.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318172.4043 EKtot = 77825.2273 EPtot = -395997.6316 BOND = 1362.2305 ANGLE = 3734.1419 DIHED = 5396.3976 1-4 NB = 1766.4893 1-4 EEL = 24265.6162 VDWAALS = 52817.3543 EELEC = -485339.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 186210.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318172.1964 EKtot = 77886.2953 EPtot = -396058.4917 BOND = 1384.1071 ANGLE = 3669.9794 DIHED = 5390.9928 1-4 NB = 1813.5284 1-4 EEL = 24360.2465 VDWAALS = 52484.0927 EELEC = -485161.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 186211.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318172.3870 EKtot = 77980.5567 EPtot = -396152.9437 BOND = 1403.0226 ANGLE = 3780.2716 DIHED = 5361.1621 1-4 NB = 1795.9807 1-4 EEL = 24304.3810 VDWAALS = 52294.4639 EELEC = -485092.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 186212.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.4770 EKtot = 78088.0318 EPtot = -396261.5089 BOND = 1361.1874 ANGLE = 3696.4580 DIHED = 5386.8138 1-4 NB = 1801.0805 1-4 EEL = 24347.6390 VDWAALS = 52005.9643 EELEC = -484860.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 186213.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318173.6181 EKtot = 78188.5803 EPtot = -396362.1984 BOND = 1411.3460 ANGLE = 3696.6573 DIHED = 5443.5849 1-4 NB = 1778.6753 1-4 EEL = 24280.7601 VDWAALS = 52689.4517 EELEC = -485662.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 186214.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318174.9370 EKtot = 78056.9625 EPtot = -396231.8995 BOND = 1411.8540 ANGLE = 3660.9124 DIHED = 5394.6963 1-4 NB = 1775.3909 1-4 EEL = 24303.5679 VDWAALS = 52346.9105 EELEC = -485125.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3500E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 186215.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318174.5282 EKtot = 78012.3359 EPtot = -396186.8641 BOND = 1415.7544 ANGLE = 3702.6525 DIHED = 5377.5675 1-4 NB = 1807.9858 1-4 EEL = 24329.8663 VDWAALS = 52463.2639 EELEC = -485283.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 186216.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318173.7477 EKtot = 77876.6873 EPtot = -396050.4350 BOND = 1394.5784 ANGLE = 3691.3083 DIHED = 5406.4008 1-4 NB = 1761.0005 1-4 EEL = 24377.9816 VDWAALS = 52074.9477 EELEC = -484756.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 186217.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318174.6298 EKtot = 78059.0770 EPtot = -396233.7069 BOND = 1405.1220 ANGLE = 3711.5937 DIHED = 5395.4793 1-4 NB = 1772.3580 1-4 EEL = 24304.5658 VDWAALS = 52091.5836 EELEC = -484914.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 186218.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318173.6237 EKtot = 78350.8858 EPtot = -396524.5095 BOND = 1401.6265 ANGLE = 3722.9837 DIHED = 5361.2486 1-4 NB = 1820.2142 1-4 EEL = 24337.8287 VDWAALS = 52659.6757 EELEC = -485828.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 186219.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318174.5773 EKtot = 78160.8363 EPtot = -396335.4136 BOND = 1374.4436 ANGLE = 3681.3452 DIHED = 5387.1982 1-4 NB = 1796.0057 1-4 EEL = 24317.4618 VDWAALS = 52062.2625 EELEC = -484954.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 186220.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318174.1656 EKtot = 78287.7810 EPtot = -396461.9466 BOND = 1433.2632 ANGLE = 3714.2233 DIHED = 5372.9590 1-4 NB = 1796.3491 1-4 EEL = 24309.5984 VDWAALS = 52792.1360 EELEC = -485880.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 186221.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318174.8956 EKtot = 77949.3282 EPtot = -396124.2237 BOND = 1342.7202 ANGLE = 3770.9645 DIHED = 5374.9184 1-4 NB = 1780.9305 1-4 EEL = 24265.9110 VDWAALS = 52475.7185 EELEC = -485135.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 186222.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318175.2244 EKtot = 78238.1726 EPtot = -396413.3970 BOND = 1395.6558 ANGLE = 3683.8442 DIHED = 5450.3239 1-4 NB = 1774.8582 1-4 EEL = 24295.3900 VDWAALS = 52717.4770 EELEC = -485730.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 186223.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.7755 EKtot = 78166.9820 EPtot = -396340.7575 BOND = 1363.1820 ANGLE = 3761.7134 DIHED = 5429.0946 1-4 NB = 1770.2366 1-4 EEL = 24312.9011 VDWAALS = 52015.8505 EELEC = -484993.7355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 186224.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.9402 EKtot = 78120.6068 EPtot = -396294.5470 BOND = 1412.0031 ANGLE = 3757.3157 DIHED = 5388.9373 1-4 NB = 1750.0965 1-4 EEL = 24231.0163 VDWAALS = 52516.3697 EELEC = -485350.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 186225.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318174.3060 EKtot = 77905.5956 EPtot = -396079.9016 BOND = 1402.1596 ANGLE = 3659.3410 DIHED = 5404.5995 1-4 NB = 1805.2585 1-4 EEL = 24388.3152 VDWAALS = 52562.5123 EELEC = -485302.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 186226.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318175.0841 EKtot = 78120.7277 EPtot = -396295.8118 BOND = 1422.3685 ANGLE = 3681.2634 DIHED = 5396.3774 1-4 NB = 1770.7828 1-4 EEL = 24256.6452 VDWAALS = 51805.5560 EELEC = -484628.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 186227.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318175.0561 EKtot = 78214.5778 EPtot = -396389.6339 BOND = 1468.6078 ANGLE = 3683.9203 DIHED = 5386.2663 1-4 NB = 1770.3873 1-4 EEL = 24276.5674 VDWAALS = 52598.1230 EELEC = -485573.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 186228.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318174.9728 EKtot = 78185.4103 EPtot = -396360.3831 BOND = 1393.3604 ANGLE = 3686.0715 DIHED = 5392.1866 1-4 NB = 1758.1836 1-4 EEL = 24333.2755 VDWAALS = 52656.9596 EELEC = -485580.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 186229.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.1099 EKtot = 78135.5786 EPtot = -396308.6885 BOND = 1419.2928 ANGLE = 3763.0983 DIHED = 5379.9371 1-4 NB = 1788.8051 1-4 EEL = 24278.5401 VDWAALS = 52454.0743 EELEC = -485392.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 186230.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.7742 EKtot = 78137.7515 EPtot = -396312.5257 BOND = 1401.8595 ANGLE = 3764.9562 DIHED = 5359.6191 1-4 NB = 1783.6784 1-4 EEL = 24256.7171 VDWAALS = 52912.8316 EELEC = -485792.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 186231.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318174.4067 EKtot = 78255.1285 EPtot = -396429.5352 BOND = 1398.5186 ANGLE = 3698.7638 DIHED = 5396.5822 1-4 NB = 1778.2000 1-4 EEL = 24341.5641 VDWAALS = 52648.6216 EELEC = -485691.7855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 186232.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318174.4281 EKtot = 78185.9860 EPtot = -396360.4141 BOND = 1393.4752 ANGLE = 3680.8547 DIHED = 5391.9117 1-4 NB = 1772.6702 1-4 EEL = 24290.6124 VDWAALS = 52965.4340 EELEC = -485855.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 186233.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318174.3966 EKtot = 78126.9170 EPtot = -396301.3137 BOND = 1437.8724 ANGLE = 3634.7881 DIHED = 5432.3533 1-4 NB = 1787.8654 1-4 EEL = 24311.2437 VDWAALS = 52129.9608 EELEC = -485035.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 186234.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318173.7141 EKtot = 78156.1620 EPtot = -396329.8761 BOND = 1395.8624 ANGLE = 3754.6198 DIHED = 5360.8008 1-4 NB = 1758.1917 1-4 EEL = 24214.2931 VDWAALS = 52216.3897 EELEC = -485030.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 186235.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318175.5920 EKtot = 78344.2043 EPtot = -396519.7964 BOND = 1398.3402 ANGLE = 3697.0493 DIHED = 5401.7532 1-4 NB = 1755.0484 1-4 EEL = 24276.7311 VDWAALS = 52307.2973 EELEC = -485356.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 186236.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318172.7181 EKtot = 77880.1274 EPtot = -396052.8454 BOND = 1399.9112 ANGLE = 3691.6011 DIHED = 5394.2261 1-4 NB = 1824.3727 1-4 EEL = 24312.5721 VDWAALS = 52289.5109 EELEC = -484965.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 186237.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318172.0141 EKtot = 78123.3880 EPtot = -396295.4021 BOND = 1387.0128 ANGLE = 3686.7374 DIHED = 5352.4219 1-4 NB = 1809.7414 1-4 EEL = 24304.4491 VDWAALS = 52512.4953 EELEC = -485348.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 186238.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318171.3375 EKtot = 78244.2753 EPtot = -396415.6128 BOND = 1409.1888 ANGLE = 3711.7447 DIHED = 5412.7037 1-4 NB = 1768.8729 1-4 EEL = 24256.6946 VDWAALS = 53012.4800 EELEC = -485987.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 186239.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318173.6784 EKtot = 78205.5009 EPtot = -396379.1793 BOND = 1343.6306 ANGLE = 3768.2940 DIHED = 5374.1979 1-4 NB = 1795.4843 1-4 EEL = 24315.8576 VDWAALS = 52444.9852 EELEC = -485421.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 186240.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318173.9482 EKtot = 78161.1237 EPtot = -396335.0719 BOND = 1387.2434 ANGLE = 3731.2637 DIHED = 5350.0158 1-4 NB = 1769.3078 1-4 EEL = 24257.0562 VDWAALS = 52127.2762 EELEC = -484957.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 186241.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.3087 EKtot = 77976.7966 EPtot = -396150.1053 BOND = 1427.5093 ANGLE = 3690.0288 DIHED = 5358.6171 1-4 NB = 1773.4789 1-4 EEL = 24280.4958 VDWAALS = 52798.1014 EELEC = -485478.3365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 186242.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318174.9805 EKtot = 78154.3341 EPtot = -396329.3146 BOND = 1375.0720 ANGLE = 3676.2471 DIHED = 5356.8080 1-4 NB = 1785.5586 1-4 EEL = 24306.4894 VDWAALS = 52181.6878 EELEC = -485011.1775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 186243.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318172.3079 EKtot = 78099.0627 EPtot = -396271.3706 BOND = 1383.7429 ANGLE = 3655.6821 DIHED = 5389.5650 1-4 NB = 1778.1752 1-4 EEL = 24299.0350 VDWAALS = 52409.6034 EELEC = -485187.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 186244.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.7659 EKtot = 78105.5652 EPtot = -396279.3311 BOND = 1360.2856 ANGLE = 3732.5269 DIHED = 5346.2427 1-4 NB = 1785.2367 1-4 EEL = 24262.6176 VDWAALS = 52316.3716 EELEC = -485082.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 186245.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318174.1952 EKtot = 78427.9457 EPtot = -396602.1409 BOND = 1420.1377 ANGLE = 3698.0946 DIHED = 5389.3972 1-4 NB = 1762.9746 1-4 EEL = 24246.6709 VDWAALS = 52738.4531 EELEC = -485857.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 186246.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318173.3260 EKtot = 77946.8414 EPtot = -396120.1674 BOND = 1384.1911 ANGLE = 3588.2456 DIHED = 5426.2987 1-4 NB = 1771.7701 1-4 EEL = 24342.7725 VDWAALS = 52478.4460 EELEC = -485111.8915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 186247.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318174.3639 EKtot = 77913.2949 EPtot = -396087.6588 BOND = 1347.8199 ANGLE = 3709.6333 DIHED = 5359.6252 1-4 NB = 1774.0082 1-4 EEL = 24332.9090 VDWAALS = 52001.3156 EELEC = -484612.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 186248.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318172.6364 EKtot = 77683.7670 EPtot = -395856.4035 BOND = 1393.4266 ANGLE = 3650.0697 DIHED = 5383.0751 1-4 NB = 1784.3824 1-4 EEL = 24368.8562 VDWAALS = 52608.6883 EELEC = -485044.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 186249.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318174.6451 EKtot = 78270.0619 EPtot = -396444.7071 BOND = 1419.0949 ANGLE = 3652.4226 DIHED = 5348.7731 1-4 NB = 1785.9544 1-4 EEL = 24297.0182 VDWAALS = 52338.8907 EELEC = -485286.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 186250.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318173.3858 EKtot = 78015.4796 EPtot = -396188.8655 BOND = 1353.9932 ANGLE = 3674.8900 DIHED = 5394.1630 1-4 NB = 1775.3280 1-4 EEL = 24303.5062 VDWAALS = 52413.8646 EELEC = -485104.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 186251.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318173.1255 EKtot = 78189.2542 EPtot = -396362.3797 BOND = 1404.3208 ANGLE = 3685.7054 DIHED = 5364.0615 1-4 NB = 1779.4350 1-4 EEL = 24307.3129 VDWAALS = 52445.3043 EELEC = -485348.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5333E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 186252.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318173.7454 EKtot = 77876.4015 EPtot = -396050.1469 BOND = 1430.8616 ANGLE = 3672.5418 DIHED = 5395.5808 1-4 NB = 1796.1031 1-4 EEL = 24318.1221 VDWAALS = 53102.7395 EELEC = -485766.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 186253.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318172.7195 EKtot = 78002.4367 EPtot = -396175.1562 BOND = 1358.0586 ANGLE = 3702.6097 DIHED = 5385.2777 1-4 NB = 1795.5191 1-4 EEL = 24351.8184 VDWAALS = 51734.1980 EELEC = -484502.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 186254.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318174.1861 EKtot = 78020.7014 EPtot = -396194.8874 BOND = 1386.7927 ANGLE = 3690.8080 DIHED = 5370.6893 1-4 NB = 1755.2757 1-4 EEL = 24243.6353 VDWAALS = 52166.9703 EELEC = -484809.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 186255.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318173.5474 EKtot = 77902.1037 EPtot = -396075.6511 BOND = 1429.5346 ANGLE = 3667.8180 DIHED = 5385.8350 1-4 NB = 1776.1787 1-4 EEL = 24311.3541 VDWAALS = 52677.2341 EELEC = -485323.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 186256.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318174.5531 EKtot = 78491.5895 EPtot = -396666.1426 BOND = 1431.5720 ANGLE = 3659.5258 DIHED = 5376.4450 1-4 NB = 1787.1080 1-4 EEL = 24338.3370 VDWAALS = 52149.7522 EELEC = -485408.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 186257.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.1826 EKtot = 78008.2650 EPtot = -396181.4476 BOND = 1426.5435 ANGLE = 3715.0706 DIHED = 5402.2105 1-4 NB = 1783.5122 1-4 EEL = 24324.9994 VDWAALS = 52565.4771 EELEC = -485399.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 186258.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.6669 EKtot = 78053.1551 EPtot = -396225.8220 BOND = 1380.2655 ANGLE = 3668.8981 DIHED = 5370.3881 1-4 NB = 1808.2406 1-4 EEL = 24327.0179 VDWAALS = 52424.9246 EELEC = -485205.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 186259.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318170.4127 EKtot = 77920.7208 EPtot = -396091.1335 BOND = 1416.2152 ANGLE = 3803.2828 DIHED = 5357.4100 1-4 NB = 1767.6002 1-4 EEL = 24311.3086 VDWAALS = 52729.6329 EELEC = -485476.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 186260.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318173.4790 EKtot = 77997.7358 EPtot = -396171.2147 BOND = 1354.2718 ANGLE = 3676.3798 DIHED = 5365.5776 1-4 NB = 1791.9072 1-4 EEL = 24320.7775 VDWAALS = 51802.0810 EELEC = -484482.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 186261.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318174.8145 EKtot = 78167.4395 EPtot = -396342.2539 BOND = 1415.8609 ANGLE = 3654.3688 DIHED = 5384.2044 1-4 NB = 1796.6462 1-4 EEL = 24330.2331 VDWAALS = 52616.3042 EELEC = -485539.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 186262.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.2631 EKtot = 78103.4992 EPtot = -396276.7623 BOND = 1392.9741 ANGLE = 3706.4288 DIHED = 5406.8330 1-4 NB = 1808.7769 1-4 EEL = 24263.8040 VDWAALS = 52480.5070 EELEC = -485336.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 186263.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318171.9296 EKtot = 77967.3392 EPtot = -396139.2688 BOND = 1397.4772 ANGLE = 3674.2867 DIHED = 5416.1687 1-4 NB = 1813.2160 1-4 EEL = 24317.6629 VDWAALS = 53131.6190 EELEC = -485889.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 186264.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318172.7801 EKtot = 77849.6633 EPtot = -396022.4434 BOND = 1372.4760 ANGLE = 3786.9770 DIHED = 5376.2679 1-4 NB = 1786.3942 1-4 EEL = 24314.1301 VDWAALS = 52569.7143 EELEC = -485228.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 186265.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318176.6645 EKtot = 78384.4332 EPtot = -396561.0977 BOND = 1332.5327 ANGLE = 3659.8573 DIHED = 5382.2313 1-4 NB = 1819.4531 1-4 EEL = 24294.1032 VDWAALS = 52597.3889 EELEC = -485646.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 186266.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.8912 EKtot = 78118.6944 EPtot = -396291.5856 BOND = 1350.0654 ANGLE = 3752.1475 DIHED = 5382.9924 1-4 NB = 1790.6073 1-4 EEL = 24299.5880 VDWAALS = 52404.4123 EELEC = -485271.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 186267.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.1140 EKtot = 78103.7251 EPtot = -396276.8391 BOND = 1344.6321 ANGLE = 3674.9827 DIHED = 5402.4696 1-4 NB = 1793.2044 1-4 EEL = 24278.0349 VDWAALS = 52425.5156 EELEC = -485195.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 186268.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.3858 EKtot = 78104.8677 EPtot = -396278.2535 BOND = 1361.2782 ANGLE = 3618.3514 DIHED = 5393.1719 1-4 NB = 1813.8882 1-4 EEL = 24356.4196 VDWAALS = 52824.6592 EELEC = -485646.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 186269.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318172.2867 EKtot = 77949.8545 EPtot = -396122.1411 BOND = 1363.6466 ANGLE = 3687.1255 DIHED = 5346.1088 1-4 NB = 1807.3224 1-4 EEL = 24346.3655 VDWAALS = 52069.0696 EELEC = -484741.7795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 186270.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318173.5978 EKtot = 77857.6011 EPtot = -396031.1989 BOND = 1378.5065 ANGLE = 3676.4415 DIHED = 5379.4945 1-4 NB = 1743.6891 1-4 EEL = 24236.9618 VDWAALS = 52059.4910 EELEC = -484505.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 186271.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318173.5926 EKtot = 77947.6665 EPtot = -396121.2591 BOND = 1386.2163 ANGLE = 3715.8670 DIHED = 5412.3530 1-4 NB = 1782.1923 1-4 EEL = 24280.0191 VDWAALS = 52282.7507 EELEC = -484980.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 186272.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318173.7812 EKtot = 78183.5026 EPtot = -396357.2838 BOND = 1413.6949 ANGLE = 3743.6676 DIHED = 5382.1924 1-4 NB = 1755.4720 1-4 EEL = 24219.9998 VDWAALS = 52019.5964 EELEC = -484891.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 186273.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318174.4928 EKtot = 78261.5781 EPtot = -396436.0709 BOND = 1407.8899 ANGLE = 3647.9810 DIHED = 5384.0214 1-4 NB = 1790.9244 1-4 EEL = 24288.1174 VDWAALS = 52668.7523 EELEC = -485623.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 186274.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318173.6967 EKtot = 78204.6111 EPtot = -396378.3077 BOND = 1387.9350 ANGLE = 3685.9873 DIHED = 5368.8111 1-4 NB = 1830.3509 1-4 EEL = 24332.8294 VDWAALS = 52117.6664 EELEC = -485101.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 186275.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318172.7527 EKtot = 78115.9059 EPtot = -396288.6586 BOND = 1375.1550 ANGLE = 3726.2054 DIHED = 5402.1621 1-4 NB = 1811.7731 1-4 EEL = 24268.8062 VDWAALS = 52765.2067 EELEC = -485637.9671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 186276.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318174.2062 EKtot = 78067.9592 EPtot = -396242.1654 BOND = 1424.8437 ANGLE = 3646.0465 DIHED = 5358.5586 1-4 NB = 1783.6123 1-4 EEL = 24272.5844 VDWAALS = 52057.1708 EELEC = -484784.9816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 186277.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318172.7947 EKtot = 78288.4548 EPtot = -396461.2495 BOND = 1411.2480 ANGLE = 3712.9074 DIHED = 5342.7716 1-4 NB = 1774.7529 1-4 EEL = 24204.2345 VDWAALS = 52823.1741 EELEC = -485730.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 186278.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.9903 EKtot = 78136.5945 EPtot = -396310.5848 BOND = 1435.3842 ANGLE = 3614.0996 DIHED = 5409.9198 1-4 NB = 1786.0534 1-4 EEL = 24247.7679 VDWAALS = 52330.4104 EELEC = -485134.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 186279.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318173.5908 EKtot = 77929.2837 EPtot = -396102.8745 BOND = 1354.2835 ANGLE = 3673.7301 DIHED = 5369.4544 1-4 NB = 1820.5972 1-4 EEL = 24311.4858 VDWAALS = 52324.8758 EELEC = -484957.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 186280.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318174.7810 EKtot = 78184.8356 EPtot = -396359.6166 BOND = 1382.5098 ANGLE = 3721.1426 DIHED = 5364.2089 1-4 NB = 1766.0824 1-4 EEL = 24317.0833 VDWAALS = 52620.0813 EELEC = -485530.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 186281.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318173.3106 EKtot = 78293.7530 EPtot = -396467.0636 BOND = 1440.6226 ANGLE = 3635.9891 DIHED = 5412.5382 1-4 NB = 1758.7963 1-4 EEL = 24258.4667 VDWAALS = 52438.7471 EELEC = -485412.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 186282.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318171.7330 EKtot = 78114.9782 EPtot = -396286.7111 BOND = 1409.8957 ANGLE = 3724.0327 DIHED = 5360.2648 1-4 NB = 1788.4175 1-4 EEL = 24273.2936 VDWAALS = 52200.3817 EELEC = -485042.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 186283.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318174.1333 EKtot = 78347.3060 EPtot = -396521.4393 BOND = 1371.4018 ANGLE = 3708.5558 DIHED = 5378.7257 1-4 NB = 1755.7024 1-4 EEL = 24210.6370 VDWAALS = 52435.6611 EELEC = -485382.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 186284.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.0950 EKtot = 78242.0261 EPtot = -396415.1211 BOND = 1384.6870 ANGLE = 3633.0808 DIHED = 5367.9913 1-4 NB = 1799.2236 1-4 EEL = 24308.8528 VDWAALS = 52604.4935 EELEC = -485513.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 186285.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.5612 EKtot = 78241.1339 EPtot = -396414.6951 BOND = 1372.5299 ANGLE = 3686.2657 DIHED = 5403.4505 1-4 NB = 1758.2932 1-4 EEL = 24334.4112 VDWAALS = 52843.6170 EELEC = -485813.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 186286.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318173.2788 EKtot = 78042.2966 EPtot = -396215.5754 BOND = 1407.6143 ANGLE = 3723.2164 DIHED = 5380.8379 1-4 NB = 1800.1529 1-4 EEL = 24330.4203 VDWAALS = 52336.9699 EELEC = -485194.7871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 186287.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318172.7937 EKtot = 78068.9038 EPtot = -396241.6975 BOND = 1420.6917 ANGLE = 3722.6839 DIHED = 5370.7082 1-4 NB = 1790.9264 1-4 EEL = 24300.2734 VDWAALS = 52255.4909 EELEC = -485102.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 186288.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318172.0519 EKtot = 78139.0603 EPtot = -396311.1122 BOND = 1414.7400 ANGLE = 3777.3940 DIHED = 5357.2921 1-4 NB = 1767.4728 1-4 EEL = 24297.7437 VDWAALS = 52417.2145 EELEC = -485342.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 186289.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318172.5311 EKtot = 78124.5250 EPtot = -396297.0561 BOND = 1389.2008 ANGLE = 3730.5909 DIHED = 5395.4451 1-4 NB = 1781.2740 1-4 EEL = 24334.3376 VDWAALS = 52329.7722 EELEC = -485257.6767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 186290.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.6642 EKtot = 78071.9033 EPtot = -396244.5675 BOND = 1375.0011 ANGLE = 3694.3928 DIHED = 5364.6881 1-4 NB = 1783.0753 1-4 EEL = 24385.4559 VDWAALS = 52289.8610 EELEC = -485137.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 186291.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318174.3685 EKtot = 78158.9705 EPtot = -396333.3390 BOND = 1371.7446 ANGLE = 3717.7758 DIHED = 5437.7266 1-4 NB = 1792.2580 1-4 EEL = 24275.6931 VDWAALS = 52610.3743 EELEC = -485538.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 186292.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318173.6332 EKtot = 78111.0218 EPtot = -396284.6549 BOND = 1381.9561 ANGLE = 3701.6800 DIHED = 5381.5066 1-4 NB = 1808.4157 1-4 EEL = 24356.7187 VDWAALS = 52635.4607 EELEC = -485550.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 186293.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.8651 EKtot = 78014.8168 EPtot = -396187.6819 BOND = 1387.4649 ANGLE = 3743.7671 DIHED = 5391.2183 1-4 NB = 1819.2215 1-4 EEL = 24373.1304 VDWAALS = 52680.7605 EELEC = -485583.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 186294.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318173.1425 EKtot = 77936.6108 EPtot = -396109.7533 BOND = 1429.4807 ANGLE = 3725.3525 DIHED = 5400.0359 1-4 NB = 1796.7349 1-4 EEL = 24347.7013 VDWAALS = 51979.1960 EELEC = -484788.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 186295.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.0613 EKtot = 78135.1597 EPtot = -396308.2210 BOND = 1368.7660 ANGLE = 3717.9040 DIHED = 5398.4550 1-4 NB = 1812.5599 1-4 EEL = 24321.3536 VDWAALS = 52493.0873 EELEC = -485420.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 186296.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318174.0761 EKtot = 78086.1090 EPtot = -396260.1851 BOND = 1460.6267 ANGLE = 3706.2210 DIHED = 5359.9913 1-4 NB = 1781.5655 1-4 EEL = 24318.9170 VDWAALS = 52640.9020 EELEC = -485528.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 186297.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318174.7157 EKtot = 77960.0015 EPtot = -396134.7171 BOND = 1415.5161 ANGLE = 3657.1455 DIHED = 5447.4475 1-4 NB = 1802.3105 1-4 EEL = 24363.6324 VDWAALS = 52212.5708 EELEC = -485033.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 186298.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318171.8133 EKtot = 78093.7855 EPtot = -396265.5988 BOND = 1377.9986 ANGLE = 3769.1569 DIHED = 5354.3294 1-4 NB = 1808.3697 1-4 EEL = 24386.8161 VDWAALS = 52479.1013 EELEC = -485441.3709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 186299.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318171.4765 EKtot = 78030.1879 EPtot = -396201.6644 BOND = 1426.1980 ANGLE = 3750.4386 DIHED = 5394.5761 1-4 NB = 1811.6602 1-4 EEL = 24320.6581 VDWAALS = 52688.4985 EELEC = -485593.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 186300.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318172.0653 EKtot = 77839.7600 EPtot = -396011.8253 BOND = 1430.3299 ANGLE = 3675.9711 DIHED = 5318.6929 1-4 NB = 1767.5966 1-4 EEL = 24291.1234 VDWAALS = 51800.9927 EELEC = -484296.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 186301.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318174.2037 EKtot = 78012.3128 EPtot = -396186.5165 BOND = 1398.5396 ANGLE = 3678.3807 DIHED = 5397.6379 1-4 NB = 1785.1454 1-4 EEL = 24370.2977 VDWAALS = 52421.0367 EELEC = -485237.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 186302.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318171.7677 EKtot = 78021.2372 EPtot = -396193.0049 BOND = 1400.8522 ANGLE = 3681.6735 DIHED = 5399.0463 1-4 NB = 1766.1407 1-4 EEL = 24321.7965 VDWAALS = 52745.5157 EELEC = -485508.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 186303.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318173.2117 EKtot = 78070.4658 EPtot = -396243.6775 BOND = 1368.1196 ANGLE = 3631.1115 DIHED = 5378.7855 1-4 NB = 1816.0582 1-4 EEL = 24398.3431 VDWAALS = 52455.6919 EELEC = -485291.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 186304.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318172.0230 EKtot = 77783.4673 EPtot = -395955.4903 BOND = 1380.3465 ANGLE = 3695.3216 DIHED = 5360.4588 1-4 NB = 1773.9971 1-4 EEL = 24313.6490 VDWAALS = 51816.1761 EELEC = -484295.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 186305.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318171.9631 EKtot = 77942.9156 EPtot = -396114.8787 BOND = 1391.2700 ANGLE = 3695.6390 DIHED = 5380.5101 1-4 NB = 1773.2905 1-4 EEL = 24414.9598 VDWAALS = 53116.4781 EELEC = -485887.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 186306.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318172.5025 EKtot = 78116.2108 EPtot = -396288.7133 BOND = 1381.8757 ANGLE = 3622.1063 DIHED = 5333.3563 1-4 NB = 1822.6136 1-4 EEL = 24404.6258 VDWAALS = 52226.8038 EELEC = -485080.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 186307.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318173.1153 EKtot = 78109.2315 EPtot = -396282.3468 BOND = 1372.3669 ANGLE = 3715.0729 DIHED = 5369.7846 1-4 NB = 1763.7302 1-4 EEL = 24323.0454 VDWAALS = 52469.3740 EELEC = -485295.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 186308.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318172.5663 EKtot = 77808.4254 EPtot = -395980.9917 BOND = 1361.7432 ANGLE = 3612.4605 DIHED = 5377.5122 1-4 NB = 1801.4932 1-4 EEL = 24428.0084 VDWAALS = 52912.1408 EELEC = -485474.3501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 186309.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318170.3678 EKtot = 77866.8023 EPtot = -396037.1701 BOND = 1368.5100 ANGLE = 3711.5572 DIHED = 5377.5454 1-4 NB = 1772.2623 1-4 EEL = 24351.2045 VDWAALS = 52186.6575 EELEC = -484804.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 186310.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318173.2922 EKtot = 77967.7652 EPtot = -396141.0574 BOND = 1371.3163 ANGLE = 3673.5862 DIHED = 5404.1996 1-4 NB = 1787.5762 1-4 EEL = 24342.5579 VDWAALS = 51911.3342 EELEC = -484631.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 186311.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.0392 EKtot = 78143.6275 EPtot = -396316.6667 BOND = 1393.9594 ANGLE = 3663.2467 DIHED = 5419.4798 1-4 NB = 1758.1910 1-4 EEL = 24322.2188 VDWAALS = 52563.6478 EELEC = -485437.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 186312.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318173.9286 EKtot = 78003.9767 EPtot = -396177.9052 BOND = 1373.5618 ANGLE = 3679.5031 DIHED = 5387.8527 1-4 NB = 1779.2179 1-4 EEL = 24327.6741 VDWAALS = 52241.2259 EELEC = -484966.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 186313.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318172.7922 EKtot = 78227.8417 EPtot = -396400.6339 BOND = 1421.7600 ANGLE = 3734.4984 DIHED = 5366.7531 1-4 NB = 1776.8606 1-4 EEL = 24307.2378 VDWAALS = 52922.3294 EELEC = -485930.0732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 186314.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -318173.2838 EKtot = 78575.7655 EPtot = -396749.0493 BOND = 1395.4272 ANGLE = 3668.9464 DIHED = 5397.4535 1-4 NB = 1775.5550 1-4 EEL = 24288.1229 VDWAALS = 52624.0471 EELEC = -485898.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 186315.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318173.6948 EKtot = 78010.7525 EPtot = -396184.4474 BOND = 1450.0478 ANGLE = 3698.4960 DIHED = 5392.0293 1-4 NB = 1763.9043 1-4 EEL = 24315.9258 VDWAALS = 52291.3351 EELEC = -485096.1858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 186316.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318175.9183 EKtot = 77982.3042 EPtot = -396158.2224 BOND = 1383.7405 ANGLE = 3661.2562 DIHED = 5384.1182 1-4 NB = 1808.2502 1-4 EEL = 24327.7897 VDWAALS = 52170.2454 EELEC = -484893.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 186317.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318172.2992 EKtot = 77925.2389 EPtot = -396097.5381 BOND = 1400.2795 ANGLE = 3775.5305 DIHED = 5373.7548 1-4 NB = 1820.6674 1-4 EEL = 24348.9897 VDWAALS = 52609.1022 EELEC = -485425.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 186318.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318174.4441 EKtot = 78244.9142 EPtot = -396419.3583 BOND = 1403.4246 ANGLE = 3696.8051 DIHED = 5389.2692 1-4 NB = 1797.8074 1-4 EEL = 24331.8188 VDWAALS = 53045.6142 EELEC = -486084.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 186319.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318174.3778 EKtot = 78203.4997 EPtot = -396377.8775 BOND = 1409.7157 ANGLE = 3636.8272 DIHED = 5405.5303 1-4 NB = 1749.2643 1-4 EEL = 24364.8647 VDWAALS = 52464.6572 EELEC = -485408.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 186320.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318172.5596 EKtot = 77755.4601 EPtot = -395928.0196 BOND = 1361.2335 ANGLE = 3703.1718 DIHED = 5377.4532 1-4 NB = 1765.6475 1-4 EEL = 24312.4080 VDWAALS = 51466.3064 EELEC = -483914.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 186321.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.0602 EKtot = 77976.7655 EPtot = -396149.8257 BOND = 1388.7931 ANGLE = 3697.9407 DIHED = 5347.6462 1-4 NB = 1771.2666 1-4 EEL = 24321.9398 VDWAALS = 52754.0483 EELEC = -485431.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 186322.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318173.3832 EKtot = 78067.2598 EPtot = -396240.6431 BOND = 1333.4730 ANGLE = 3663.3836 DIHED = 5384.5592 1-4 NB = 1782.4136 1-4 EEL = 24316.3658 VDWAALS = 52390.8692 EELEC = -485111.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 186323.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318174.5137 EKtot = 78263.5667 EPtot = -396438.0804 BOND = 1352.5332 ANGLE = 3685.1415 DIHED = 5342.0435 1-4 NB = 1814.5964 1-4 EEL = 24406.1676 VDWAALS = 52488.1974 EELEC = -485526.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 186324.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.2853 EKtot = 78164.2579 EPtot = -396337.5432 BOND = 1371.8097 ANGLE = 3680.9509 DIHED = 5399.7177 1-4 NB = 1776.1247 1-4 EEL = 24301.2484 VDWAALS = 52388.3675 EELEC = -485255.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 186325.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318174.5151 EKtot = 78252.7281 EPtot = -396427.2431 BOND = 1428.2245 ANGLE = 3543.5119 DIHED = 5388.2904 1-4 NB = 1808.6446 1-4 EEL = 24331.1673 VDWAALS = 52067.4116 EELEC = -484994.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2720E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 186326.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318172.6898 EKtot = 77834.8653 EPtot = -396007.5551 BOND = 1434.5223 ANGLE = 3653.0176 DIHED = 5393.8431 1-4 NB = 1784.5815 1-4 EEL = 24281.4119 VDWAALS = 52445.1150 EELEC = -485000.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 186327.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318173.1553 EKtot = 78066.5625 EPtot = -396239.7179 BOND = 1412.6594 ANGLE = 3747.3008 DIHED = 5415.3113 1-4 NB = 1780.4178 1-4 EEL = 24277.8167 VDWAALS = 52189.4293 EELEC = -485062.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 186328.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318174.4084 EKtot = 77967.0545 EPtot = -396141.4630 BOND = 1379.6055 ANGLE = 3638.0048 DIHED = 5407.6161 1-4 NB = 1781.8279 1-4 EEL = 24358.0862 VDWAALS = 52686.2870 EELEC = -485392.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 186329.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.9979 EKtot = 77984.9015 EPtot = -396157.8994 BOND = 1342.0539 ANGLE = 3730.1539 DIHED = 5383.4647 1-4 NB = 1781.0982 1-4 EEL = 24402.0524 VDWAALS = 52433.0661 EELEC = -485229.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 186330.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318173.7096 EKtot = 78080.3420 EPtot = -396254.0516 BOND = 1367.6418 ANGLE = 3763.0018 DIHED = 5385.1282 1-4 NB = 1745.7935 1-4 EEL = 24312.9843 VDWAALS = 52339.5509 EELEC = -485168.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 186331.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318173.0389 EKtot = 78033.8034 EPtot = -396206.8423 BOND = 1417.1952 ANGLE = 3694.0064 DIHED = 5357.6748 1-4 NB = 1773.3899 1-4 EEL = 24238.9181 VDWAALS = 52676.7419 EELEC = -485364.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 186332.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318172.2827 EKtot = 77925.2289 EPtot = -396097.5115 BOND = 1404.1352 ANGLE = 3710.3081 DIHED = 5329.7927 1-4 NB = 1814.2688 1-4 EEL = 24395.2711 VDWAALS = 51814.4855 EELEC = -484565.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 186333.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318172.9883 EKtot = 78218.7601 EPtot = -396391.7484 BOND = 1420.2572 ANGLE = 3666.1348 DIHED = 5402.4509 1-4 NB = 1774.4224 1-4 EEL = 24278.7505 VDWAALS = 52984.7765 EELEC = -485918.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 186334.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318173.7164 EKtot = 78196.6494 EPtot = -396370.3659 BOND = 1431.1036 ANGLE = 3685.0254 DIHED = 5362.6943 1-4 NB = 1759.9102 1-4 EEL = 24261.7479 VDWAALS = 53075.7421 EELEC = -485946.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 186335.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318172.9934 EKtot = 78119.4780 EPtot = -396292.4713 BOND = 1400.3654 ANGLE = 3642.1004 DIHED = 5418.6081 1-4 NB = 1792.2987 1-4 EEL = 24304.1095 VDWAALS = 52237.0162 EELEC = -485086.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 186336.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318172.6865 EKtot = 77981.8432 EPtot = -396154.5297 BOND = 1403.8468 ANGLE = 3694.1966 DIHED = 5403.5219 1-4 NB = 1799.6696 1-4 EEL = 24344.1422 VDWAALS = 51427.6054 EELEC = -484227.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 186337.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318172.7731 EKtot = 78024.6031 EPtot = -396197.3762 BOND = 1355.3184 ANGLE = 3748.2808 DIHED = 5420.0310 1-4 NB = 1780.6381 1-4 EEL = 24297.6656 VDWAALS = 52481.3031 EELEC = -485280.6132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 186338.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.7928 EKtot = 78052.2887 EPtot = -396225.0815 BOND = 1376.3897 ANGLE = 3725.7655 DIHED = 5393.8263 1-4 NB = 1770.5190 1-4 EEL = 24280.8108 VDWAALS = 52558.8193 EELEC = -485331.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 186339.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318171.4654 EKtot = 78340.8127 EPtot = -396512.2781 BOND = 1398.4177 ANGLE = 3714.1155 DIHED = 5371.9789 1-4 NB = 1798.9553 1-4 EEL = 24276.0675 VDWAALS = 52837.7520 EELEC = -485909.5649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 186340.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318171.5150 EKtot = 78220.9214 EPtot = -396392.4364 BOND = 1458.0987 ANGLE = 3749.6480 DIHED = 5389.1155 1-4 NB = 1795.5651 1-4 EEL = 24304.6335 VDWAALS = 52469.2496 EELEC = -485558.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 186341.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318173.3174 EKtot = 77892.6073 EPtot = -396065.9247 BOND = 1417.8722 ANGLE = 3640.5353 DIHED = 5395.9051 1-4 NB = 1764.3562 1-4 EEL = 24261.8034 VDWAALS = 52100.8007 EELEC = -484647.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 186342.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318172.5597 EKtot = 78274.9890 EPtot = -396447.5487 BOND = 1449.5470 ANGLE = 3711.8541 DIHED = 5397.5688 1-4 NB = 1753.7221 1-4 EEL = 24246.8655 VDWAALS = 51921.2153 EELEC = -484928.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 186343.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318174.3779 EKtot = 77983.9225 EPtot = -396158.3004 BOND = 1407.4519 ANGLE = 3740.5536 DIHED = 5392.7305 1-4 NB = 1796.6798 1-4 EEL = 24285.3255 VDWAALS = 52138.0427 EELEC = -484919.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 186344.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.8276 EKtot = 78079.2116 EPtot = -396252.0392 BOND = 1434.3726 ANGLE = 3707.0706 DIHED = 5383.7623 1-4 NB = 1780.9086 1-4 EEL = 24308.1308 VDWAALS = 52311.2215 EELEC = -485177.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 186345.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318173.0265 EKtot = 77987.5386 EPtot = -396160.5652 BOND = 1387.6631 ANGLE = 3753.4362 DIHED = 5382.6651 1-4 NB = 1798.7797 1-4 EEL = 24376.5707 VDWAALS = 52130.6439 EELEC = -484990.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 186346.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318173.8920 EKtot = 78239.9508 EPtot = -396413.8428 BOND = 1430.7855 ANGLE = 3745.0950 DIHED = 5373.6709 1-4 NB = 1762.6193 1-4 EEL = 24248.8364 VDWAALS = 52655.4258 EELEC = -485630.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 186347.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.4912 EKtot = 78083.5577 EPtot = -396257.0489 BOND = 1411.3122 ANGLE = 3684.0215 DIHED = 5373.8369 1-4 NB = 1771.2265 1-4 EEL = 24263.1663 VDWAALS = 52101.8475 EELEC = -484862.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 186348.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318172.8462 EKtot = 78046.0402 EPtot = -396218.8864 BOND = 1367.7552 ANGLE = 3755.0811 DIHED = 5418.0775 1-4 NB = 1802.4495 1-4 EEL = 24338.5984 VDWAALS = 52557.6762 EELEC = -485458.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3591E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 186349.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318172.0415 EKtot = 77712.6548 EPtot = -395884.6963 BOND = 1372.1446 ANGLE = 3676.8747 DIHED = 5382.3828 1-4 NB = 1784.7682 1-4 EEL = 24339.8791 VDWAALS = 52736.5017 EELEC = -485177.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3696E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 186350.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318173.3307 EKtot = 77869.9171 EPtot = -396043.2478 BOND = 1384.6243 ANGLE = 3678.7371 DIHED = 5402.7509 1-4 NB = 1803.2016 1-4 EEL = 24338.6018 VDWAALS = 51636.7846 EELEC = -484287.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 186351.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318173.0124 EKtot = 78179.6318 EPtot = -396352.6442 BOND = 1426.8552 ANGLE = 3735.8207 DIHED = 5353.4157 1-4 NB = 1780.1716 1-4 EEL = 24285.7615 VDWAALS = 52660.3342 EELEC = -485595.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 186352.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318173.9046 EKtot = 78044.7116 EPtot = -396218.6161 BOND = 1379.4762 ANGLE = 3675.1705 DIHED = 5388.2395 1-4 NB = 1806.9990 1-4 EEL = 24404.8774 VDWAALS = 53092.8970 EELEC = -485966.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 186353.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318174.3192 EKtot = 78146.5811 EPtot = -396320.9003 BOND = 1375.4975 ANGLE = 3663.6960 DIHED = 5390.4498 1-4 NB = 1824.4246 1-4 EEL = 24349.9451 VDWAALS = 52649.8500 EELEC = -485574.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 186354.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -318175.4680 EKtot = 78651.8170 EPtot = -396827.2850 BOND = 1359.5539 ANGLE = 3713.9908 DIHED = 5360.0108 1-4 NB = 1782.8312 1-4 EEL = 24306.1047 VDWAALS = 52775.6963 EELEC = -486125.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 186355.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318171.6328 EKtot = 78203.5356 EPtot = -396375.1684 BOND = 1416.6701 ANGLE = 3683.8857 DIHED = 5367.9727 1-4 NB = 1788.3396 1-4 EEL = 24320.3641 VDWAALS = 52751.3711 EELEC = -485703.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 186356.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.0819 EKtot = 78138.2881 EPtot = -396312.3700 BOND = 1378.6634 ANGLE = 3743.1973 DIHED = 5349.3614 1-4 NB = 1788.5777 1-4 EEL = 24361.5390 VDWAALS = 52620.4462 EELEC = -485554.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 186357.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318173.2793 EKtot = 77858.3550 EPtot = -396031.6342 BOND = 1349.6376 ANGLE = 3788.3765 DIHED = 5405.6375 1-4 NB = 1785.4836 1-4 EEL = 24365.0686 VDWAALS = 52348.8246 EELEC = -485074.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 186358.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.9602 EKtot = 78136.6091 EPtot = -396310.5693 BOND = 1333.3722 ANGLE = 3736.2120 DIHED = 5372.7548 1-4 NB = 1793.0558 1-4 EEL = 24322.1689 VDWAALS = 52574.8882 EELEC = -485443.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 186359.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318173.2662 EKtot = 78247.6928 EPtot = -396420.9590 BOND = 1399.4742 ANGLE = 3678.4266 DIHED = 5371.8469 1-4 NB = 1781.3923 1-4 EEL = 24268.5049 VDWAALS = 53083.4815 EELEC = -486004.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 186360.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318173.4292 EKtot = 77837.5768 EPtot = -396011.0060 BOND = 1400.1486 ANGLE = 3680.3889 DIHED = 5414.3488 1-4 NB = 1769.9443 1-4 EEL = 24345.3919 VDWAALS = 52408.6087 EELEC = -485029.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 186361.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318171.8942 EKtot = 78162.6895 EPtot = -396334.5837 BOND = 1430.1676 ANGLE = 3745.1579 DIHED = 5368.1203 1-4 NB = 1774.7700 1-4 EEL = 24358.8781 VDWAALS = 52222.6898 EELEC = -485234.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 186362.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318172.6496 EKtot = 77841.3893 EPtot = -396014.0389 BOND = 1359.2318 ANGLE = 3737.6508 DIHED = 5364.9927 1-4 NB = 1764.1905 1-4 EEL = 24334.4207 VDWAALS = 52192.1930 EELEC = -484766.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 186363.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318172.5477 EKtot = 78208.5823 EPtot = -396381.1300 BOND = 1423.7754 ANGLE = 3603.6704 DIHED = 5370.0643 1-4 NB = 1768.7047 1-4 EEL = 24355.1219 VDWAALS = 52667.7441 EELEC = -485570.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 186364.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318172.6898 EKtot = 78096.2899 EPtot = -396268.9797 BOND = 1419.8301 ANGLE = 3690.2704 DIHED = 5315.4867 1-4 NB = 1795.0748 1-4 EEL = 24333.1324 VDWAALS = 52814.2399 EELEC = -485637.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 186365.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.5048 EKtot = 78086.5706 EPtot = -396260.0754 BOND = 1368.8672 ANGLE = 3665.7917 DIHED = 5354.3090 1-4 NB = 1785.9682 1-4 EEL = 24374.7255 VDWAALS = 52454.8505 EELEC = -485264.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 186366.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318173.8038 EKtot = 78153.9507 EPtot = -396327.7545 BOND = 1367.6176 ANGLE = 3727.3189 DIHED = 5375.5350 1-4 NB = 1797.7413 1-4 EEL = 24361.4121 VDWAALS = 52235.2715 EELEC = -485192.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 186367.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.4459 EKtot = 78084.5524 EPtot = -396257.9983 BOND = 1398.3114 ANGLE = 3630.7967 DIHED = 5386.5477 1-4 NB = 1806.9100 1-4 EEL = 24388.2695 VDWAALS = 52243.4842 EELEC = -485112.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 186368.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318174.9131 EKtot = 77999.5614 EPtot = -396174.4744 BOND = 1426.5707 ANGLE = 3630.8126 DIHED = 5368.7589 1-4 NB = 1764.3390 1-4 EEL = 24386.3208 VDWAALS = 52568.5706 EELEC = -485319.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 186369.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318173.4149 EKtot = 78294.9521 EPtot = -396468.3670 BOND = 1409.1253 ANGLE = 3748.8439 DIHED = 5399.2487 1-4 NB = 1776.9713 1-4 EEL = 24293.3553 VDWAALS = 52844.9502 EELEC = -485940.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 186370.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.6386 EKtot = 78020.9300 EPtot = -396193.5686 BOND = 1403.7786 ANGLE = 3707.3237 DIHED = 5362.6833 1-4 NB = 1781.1138 1-4 EEL = 24313.0994 VDWAALS = 52524.0900 EELEC = -485285.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 186371.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318172.6674 EKtot = 77986.9771 EPtot = -396159.6445 BOND = 1365.7360 ANGLE = 3656.3954 DIHED = 5430.7390 1-4 NB = 1813.4428 1-4 EEL = 24370.1979 VDWAALS = 52731.3923 EELEC = -485527.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 186372.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318172.5922 EKtot = 78235.8273 EPtot = -396408.4195 BOND = 1354.5027 ANGLE = 3690.8228 DIHED = 5432.4612 1-4 NB = 1801.3612 1-4 EEL = 24380.9692 VDWAALS = 52692.4523 EELEC = -485760.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 186373.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318172.6861 EKtot = 78270.7080 EPtot = -396443.3941 BOND = 1308.9899 ANGLE = 3691.3644 DIHED = 5393.3294 1-4 NB = 1831.4712 1-4 EEL = 24442.2875 VDWAALS = 52191.0425 EELEC = -485301.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 186374.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318172.1223 EKtot = 78168.7424 EPtot = -396340.8647 BOND = 1393.9928 ANGLE = 3717.8123 DIHED = 5405.3941 1-4 NB = 1789.5613 1-4 EEL = 24323.5560 VDWAALS = 52413.5792 EELEC = -485384.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 186375.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318173.4711 EKtot = 78064.0713 EPtot = -396237.5424 BOND = 1355.8696 ANGLE = 3678.1127 DIHED = 5378.9550 1-4 NB = 1777.6872 1-4 EEL = 24325.9584 VDWAALS = 53014.2664 EELEC = -485768.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 186376.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318173.2307 EKtot = 78038.5557 EPtot = -396211.7864 BOND = 1426.8382 ANGLE = 3677.8351 DIHED = 5362.6604 1-4 NB = 1793.3631 1-4 EEL = 24321.4656 VDWAALS = 52125.9104 EELEC = -484919.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 186377.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.6042 EKtot = 77976.5271 EPtot = -396150.1313 BOND = 1356.6375 ANGLE = 3668.5585 DIHED = 5388.0495 1-4 NB = 1794.6101 1-4 EEL = 24327.7077 VDWAALS = 52017.0231 EELEC = -484702.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 186378.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318173.0008 EKtot = 78082.9355 EPtot = -396255.9363 BOND = 1391.8258 ANGLE = 3677.0376 DIHED = 5371.3660 1-4 NB = 1784.0841 1-4 EEL = 24364.9828 VDWAALS = 52643.2441 EELEC = -485488.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 186379.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318173.7377 EKtot = 78346.5690 EPtot = -396520.3067 BOND = 1348.9069 ANGLE = 3691.1158 DIHED = 5378.8934 1-4 NB = 1773.3851 1-4 EEL = 24324.9954 VDWAALS = 51995.6357 EELEC = -485033.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 186380.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318173.4094 EKtot = 77775.4068 EPtot = -395948.8162 BOND = 1405.8349 ANGLE = 3725.8220 DIHED = 5420.3590 1-4 NB = 1783.3193 1-4 EEL = 24313.1977 VDWAALS = 52326.4723 EELEC = -484923.8214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 186381.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318172.4854 EKtot = 77994.5731 EPtot = -396167.0585 BOND = 1361.1978 ANGLE = 3606.0419 DIHED = 5337.0447 1-4 NB = 1828.6195 1-4 EEL = 24387.5818 VDWAALS = 53018.2486 EELEC = -485705.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3645E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 186382.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318172.9030 EKtot = 78392.5390 EPtot = -396565.4420 BOND = 1373.0740 ANGLE = 3660.0830 DIHED = 5394.0667 1-4 NB = 1793.3312 1-4 EEL = 24304.7636 VDWAALS = 52472.3182 EELEC = -485563.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 186383.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318172.0586 EKtot = 78214.4167 EPtot = -396386.4753 BOND = 1379.6733 ANGLE = 3641.2336 DIHED = 5387.8897 1-4 NB = 1744.1700 1-4 EEL = 24354.0141 VDWAALS = 52360.2762 EELEC = -485253.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 186384.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318173.7666 EKtot = 77948.3362 EPtot = -396122.1028 BOND = 1359.3407 ANGLE = 3661.6872 DIHED = 5370.1492 1-4 NB = 1794.4817 1-4 EEL = 24377.5675 VDWAALS = 52489.9205 EELEC = -485175.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 186385.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318172.2788 EKtot = 78154.8879 EPtot = -396327.1667 BOND = 1416.0185 ANGLE = 3682.4604 DIHED = 5364.4288 1-4 NB = 1763.6871 1-4 EEL = 24375.2871 VDWAALS = 52185.5727 EELEC = -485114.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 186386.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318171.7191 EKtot = 77998.6272 EPtot = -396170.3463 BOND = 1380.0629 ANGLE = 3698.9108 DIHED = 5394.9135 1-4 NB = 1776.4616 1-4 EEL = 24302.6739 VDWAALS = 52501.4956 EELEC = -485224.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 186387.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318172.3579 EKtot = 77715.3939 EPtot = -395887.7518 BOND = 1351.5770 ANGLE = 3737.3969 DIHED = 5347.9426 1-4 NB = 1840.2348 1-4 EEL = 24345.2944 VDWAALS = 52504.4959 EELEC = -485014.6934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 186388.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318171.8057 EKtot = 77840.3215 EPtot = -396012.1273 BOND = 1419.3554 ANGLE = 3708.0394 DIHED = 5449.2974 1-4 NB = 1803.7101 1-4 EEL = 24318.4533 VDWAALS = 52724.3755 EELEC = -485435.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 186389.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318173.0514 EKtot = 78301.0685 EPtot = -396474.1200 BOND = 1409.1006 ANGLE = 3627.9005 DIHED = 5383.2174 1-4 NB = 1756.2007 1-4 EEL = 24298.3886 VDWAALS = 52654.3607 EELEC = -485603.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 186390.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318171.0286 EKtot = 78185.1720 EPtot = -396356.2005 BOND = 1376.0017 ANGLE = 3739.6919 DIHED = 5362.2090 1-4 NB = 1835.1737 1-4 EEL = 24340.0970 VDWAALS = 52517.6927 EELEC = -485527.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 186391.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318172.1898 EKtot = 77921.3636 EPtot = -396093.5533 BOND = 1387.4474 ANGLE = 3720.4210 DIHED = 5357.2886 1-4 NB = 1780.2177 1-4 EEL = 24266.6266 VDWAALS = 51583.3347 EELEC = -484188.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 186392.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.9948 EKtot = 78081.5445 EPtot = -396253.5393 BOND = 1359.0052 ANGLE = 3717.7626 DIHED = 5410.2939 1-4 NB = 1801.4896 1-4 EEL = 24348.4301 VDWAALS = 52993.7780 EELEC = -485884.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 186393.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318173.6023 EKtot = 78322.9640 EPtot = -396496.5663 BOND = 1418.9479 ANGLE = 3625.1121 DIHED = 5361.9001 1-4 NB = 1787.3545 1-4 EEL = 24296.9614 VDWAALS = 52659.3223 EELEC = -485646.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 186394.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318173.1123 EKtot = 78300.2885 EPtot = -396473.4008 BOND = 1350.4150 ANGLE = 3674.5695 DIHED = 5352.1821 1-4 NB = 1820.5185 1-4 EEL = 24353.5018 VDWAALS = 51937.6972 EELEC = -484962.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 186395.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318172.2367 EKtot = 77948.9618 EPtot = -396121.1985 BOND = 1405.1331 ANGLE = 3658.2080 DIHED = 5426.2860 1-4 NB = 1764.9204 1-4 EEL = 24316.9206 VDWAALS = 52460.8456 EELEC = -485153.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 186396.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318172.8515 EKtot = 77871.5493 EPtot = -396044.4008 BOND = 1397.2498 ANGLE = 3579.2796 DIHED = 5343.6531 1-4 NB = 1768.1737 1-4 EEL = 24390.3277 VDWAALS = 52400.2739 EELEC = -484923.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 186397.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318172.9488 EKtot = 78497.9753 EPtot = -396670.9241 BOND = 1342.3656 ANGLE = 3709.8001 DIHED = 5339.7831 1-4 NB = 1809.7826 1-4 EEL = 24380.9981 VDWAALS = 52852.1582 EELEC = -486105.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 186398.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318172.5332 EKtot = 78117.6322 EPtot = -396290.1654 BOND = 1384.9295 ANGLE = 3741.5599 DIHED = 5354.3701 1-4 NB = 1823.7464 1-4 EEL = 24360.5589 VDWAALS = 52936.9655 EELEC = -485892.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 186399.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318172.4391 EKtot = 78006.6477 EPtot = -396179.0868 BOND = 1385.5956 ANGLE = 3611.9241 DIHED = 5367.6815 1-4 NB = 1802.3000 1-4 EEL = 24377.6437 VDWAALS = 52560.7628 EELEC = -485284.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 186400.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318171.9423 EKtot = 77860.5249 EPtot = -396032.4672 BOND = 1383.4681 ANGLE = 3670.3183 DIHED = 5402.4265 1-4 NB = 1781.9570 1-4 EEL = 24422.7547 VDWAALS = 52494.7384 EELEC = -485188.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 186401.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318172.8380 EKtot = 77837.8018 EPtot = -396010.6398 BOND = 1413.5099 ANGLE = 3791.3792 DIHED = 5375.7352 1-4 NB = 1786.2404 1-4 EEL = 24322.7367 VDWAALS = 51973.9201 EELEC = -484674.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 186402.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318174.8244 EKtot = 78022.0102 EPtot = -396196.8347 BOND = 1393.8712 ANGLE = 3659.9760 DIHED = 5373.7925 1-4 NB = 1761.7024 1-4 EEL = 24345.3700 VDWAALS = 52285.7550 EELEC = -485017.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 186403.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318171.6065 EKtot = 77821.1489 EPtot = -395992.7553 BOND = 1461.8556 ANGLE = 3709.1983 DIHED = 5412.3252 1-4 NB = 1762.6223 1-4 EEL = 24245.7816 VDWAALS = 52416.2691 EELEC = -485000.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 186404.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.2251 EKtot = 78242.4736 EPtot = -396415.6987 BOND = 1390.6507 ANGLE = 3768.4501 DIHED = 5409.2864 1-4 NB = 1794.8028 1-4 EEL = 24308.7823 VDWAALS = 52618.8821 EELEC = -485706.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 186405.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318171.2317 EKtot = 78038.1032 EPtot = -396209.3349 BOND = 1410.0313 ANGLE = 3675.4996 DIHED = 5357.7070 1-4 NB = 1787.1543 1-4 EEL = 24381.3339 VDWAALS = 52354.9546 EELEC = -485176.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 186406.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318174.2336 EKtot = 78053.1715 EPtot = -396227.4050 BOND = 1401.2810 ANGLE = 3692.2887 DIHED = 5374.3261 1-4 NB = 1787.5851 1-4 EEL = 24353.6039 VDWAALS = 52322.2387 EELEC = -485158.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 186407.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.1358 EKtot = 78145.2022 EPtot = -396317.3380 BOND = 1401.3929 ANGLE = 3719.7592 DIHED = 5350.1330 1-4 NB = 1780.1328 1-4 EEL = 24303.6058 VDWAALS = 52993.7457 EELEC = -485866.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 186408.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318172.9270 EKtot = 78145.0494 EPtot = -396317.9764 BOND = 1333.8195 ANGLE = 3674.5605 DIHED = 5375.7221 1-4 NB = 1817.8439 1-4 EEL = 24336.7976 VDWAALS = 52143.9404 EELEC = -485000.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 186409.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318171.7233 EKtot = 78090.0002 EPtot = -396261.7235 BOND = 1444.1081 ANGLE = 3703.7373 DIHED = 5329.1739 1-4 NB = 1765.7324 1-4 EEL = 24323.9350 VDWAALS = 52681.0054 EELEC = -485509.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 186410.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318172.4388 EKtot = 77756.8761 EPtot = -395929.3149 BOND = 1447.8205 ANGLE = 3709.4634 DIHED = 5398.8058 1-4 NB = 1775.5516 1-4 EEL = 24306.6691 VDWAALS = 51556.8545 EELEC = -484124.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 186411.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318172.0821 EKtot = 78257.9813 EPtot = -396430.0634 BOND = 1419.1431 ANGLE = 3689.5899 DIHED = 5427.8215 1-4 NB = 1778.8218 1-4 EEL = 24396.1309 VDWAALS = 52571.3230 EELEC = -485712.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 186412.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318174.1531 EKtot = 78067.6848 EPtot = -396241.8379 BOND = 1432.0908 ANGLE = 3731.5693 DIHED = 5428.9862 1-4 NB = 1764.6204 1-4 EEL = 24350.8141 VDWAALS = 52408.5314 EELEC = -485358.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 186413.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318173.2731 EKtot = 78209.3042 EPtot = -396382.5773 BOND = 1410.4714 ANGLE = 3705.3466 DIHED = 5362.7553 1-4 NB = 1781.9993 1-4 EEL = 24363.1253 VDWAALS = 52586.5487 EELEC = -485592.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 186414.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318171.8273 EKtot = 77964.7247 EPtot = -396136.5520 BOND = 1385.1895 ANGLE = 3734.5243 DIHED = 5333.0662 1-4 NB = 1779.5729 1-4 EEL = 24374.0947 VDWAALS = 52665.1346 EELEC = -485408.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 186415.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318173.2830 EKtot = 77998.6513 EPtot = -396171.9343 BOND = 1395.3520 ANGLE = 3743.9839 DIHED = 5376.0372 1-4 NB = 1792.0523 1-4 EEL = 24352.5871 VDWAALS = 52727.6588 EELEC = -485559.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 186416.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318172.4324 EKtot = 78167.7185 EPtot = -396340.1509 BOND = 1378.7088 ANGLE = 3712.2500 DIHED = 5372.3257 1-4 NB = 1808.5522 1-4 EEL = 24349.6592 VDWAALS = 52332.1395 EELEC = -485293.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 186417.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.3467 EKtot = 78120.9880 EPtot = -396294.3347 BOND = 1433.2591 ANGLE = 3704.7226 DIHED = 5325.9060 1-4 NB = 1771.9845 1-4 EEL = 24377.3880 VDWAALS = 53207.3104 EELEC = -486114.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 186418.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318172.6032 EKtot = 77877.8458 EPtot = -396050.4491 BOND = 1413.5153 ANGLE = 3752.9559 DIHED = 5383.5082 1-4 NB = 1798.4276 1-4 EEL = 24403.3919 VDWAALS = 52187.3145 EELEC = -484989.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 186419.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318173.3326 EKtot = 78248.5993 EPtot = -396421.9319 BOND = 1370.1373 ANGLE = 3720.9038 DIHED = 5398.1229 1-4 NB = 1777.6772 1-4 EEL = 24393.0465 VDWAALS = 52767.1447 EELEC = -485848.9643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7907E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 186420.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318170.1756 EKtot = 78037.4600 EPtot = -396207.6356 BOND = 1383.4496 ANGLE = 3800.9620 DIHED = 5350.9590 1-4 NB = 1769.8893 1-4 EEL = 24370.7250 VDWAALS = 52731.6272 EELEC = -485615.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 186421.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.8611 EKtot = 77924.6845 EPtot = -396097.5456 BOND = 1337.4270 ANGLE = 3735.5852 DIHED = 5391.1604 1-4 NB = 1818.1226 1-4 EEL = 24368.7461 VDWAALS = 52308.0440 EELEC = -485056.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 186422.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318173.9039 EKtot = 77925.6254 EPtot = -396099.5293 BOND = 1413.8165 ANGLE = 3615.5997 DIHED = 5399.7993 1-4 NB = 1780.4409 1-4 EEL = 24512.0366 VDWAALS = 52079.7921 EELEC = -484901.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 186423.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318174.1473 EKtot = 78161.6738 EPtot = -396335.8211 BOND = 1395.5671 ANGLE = 3732.2183 DIHED = 5386.2367 1-4 NB = 1758.8192 1-4 EEL = 24347.0115 VDWAALS = 52756.8845 EELEC = -485712.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 186424.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318174.5323 EKtot = 78107.8856 EPtot = -396282.4179 BOND = 1396.6588 ANGLE = 3678.0425 DIHED = 5381.7144 1-4 NB = 1770.8043 1-4 EEL = 24256.0390 VDWAALS = 52259.7053 EELEC = -485025.3823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 186425.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318173.3708 EKtot = 77757.6565 EPtot = -395931.0273 BOND = 1424.8466 ANGLE = 3697.2889 DIHED = 5395.8988 1-4 NB = 1769.1181 1-4 EEL = 24344.9588 VDWAALS = 52777.8609 EELEC = -485340.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 186426.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318173.0491 EKtot = 77963.1611 EPtot = -396136.2102 BOND = 1417.0389 ANGLE = 3672.0758 DIHED = 5387.0519 1-4 NB = 1763.8219 1-4 EEL = 24349.7528 VDWAALS = 52802.9018 EELEC = -485528.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 186427.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318173.1353 EKtot = 78169.0109 EPtot = -396342.1462 BOND = 1418.0602 ANGLE = 3762.6986 DIHED = 5396.0556 1-4 NB = 1784.5846 1-4 EEL = 24326.7911 VDWAALS = 52501.8058 EELEC = -485532.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 186428.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318172.1275 EKtot = 77648.2544 EPtot = -395820.3819 BOND = 1423.1713 ANGLE = 3705.5113 DIHED = 5405.8644 1-4 NB = 1807.8514 1-4 EEL = 24385.1309 VDWAALS = 52129.8277 EELEC = -484677.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 186429.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318173.0635 EKtot = 77942.9390 EPtot = -396116.0025 BOND = 1363.3904 ANGLE = 3710.3139 DIHED = 5410.1579 1-4 NB = 1759.0017 1-4 EEL = 24338.9770 VDWAALS = 52190.3165 EELEC = -484888.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 186430.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.4716 EKtot = 78167.1004 EPtot = -396340.5720 BOND = 1394.2279 ANGLE = 3624.0698 DIHED = 5367.9842 1-4 NB = 1812.6266 1-4 EEL = 24335.8056 VDWAALS = 52214.2485 EELEC = -485089.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 186431.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318172.9481 EKtot = 77995.7460 EPtot = -396168.6940 BOND = 1350.6078 ANGLE = 3666.6283 DIHED = 5389.4881 1-4 NB = 1798.6088 1-4 EEL = 24332.8233 VDWAALS = 52558.7444 EELEC = -485265.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 186432.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318174.3544 EKtot = 78099.2356 EPtot = -396273.5900 BOND = 1348.4680 ANGLE = 3674.6716 DIHED = 5383.1109 1-4 NB = 1796.0662 1-4 EEL = 24433.1648 VDWAALS = 51879.9645 EELEC = -484789.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 186433.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318173.7649 EKtot = 77889.3153 EPtot = -396063.0802 BOND = 1385.3329 ANGLE = 3661.0106 DIHED = 5375.7298 1-4 NB = 1786.7695 1-4 EEL = 24421.8047 VDWAALS = 51613.0484 EELEC = -484306.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 186434.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318172.7519 EKtot = 78085.8594 EPtot = -396258.6113 BOND = 1390.8045 ANGLE = 3701.2265 DIHED = 5379.4483 1-4 NB = 1776.5484 1-4 EEL = 24351.7638 VDWAALS = 52013.9117 EELEC = -484872.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 186435.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318172.5934 EKtot = 78169.5058 EPtot = -396342.0992 BOND = 1407.4717 ANGLE = 3661.3809 DIHED = 5419.4486 1-4 NB = 1787.2575 1-4 EEL = 24375.7675 VDWAALS = 52310.1820 EELEC = -485303.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 186436.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.6538 EKtot = 77964.9293 EPtot = -396137.5831 BOND = 1402.3427 ANGLE = 3631.4107 DIHED = 5409.0372 1-4 NB = 1754.1907 1-4 EEL = 24356.1220 VDWAALS = 52542.7105 EELEC = -485233.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 186437.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318172.7659 EKtot = 78294.4116 EPtot = -396467.1775 BOND = 1386.5640 ANGLE = 3684.1166 DIHED = 5385.1704 1-4 NB = 1778.8131 1-4 EEL = 24334.1523 VDWAALS = 52676.7758 EELEC = -485712.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 186438.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318171.5738 EKtot = 78408.6740 EPtot = -396580.2479 BOND = 1416.6755 ANGLE = 3629.4250 DIHED = 5356.1416 1-4 NB = 1787.4435 1-4 EEL = 24403.2833 VDWAALS = 52119.6296 EELEC = -485292.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 186439.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318173.6020 EKtot = 78347.5278 EPtot = -396521.1298 BOND = 1367.8925 ANGLE = 3685.9679 DIHED = 5354.0175 1-4 NB = 1795.2418 1-4 EEL = 24349.4519 VDWAALS = 51869.8336 EELEC = -484943.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 186440.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318173.5541 EKtot = 78443.6914 EPtot = -396617.2455 BOND = 1349.1097 ANGLE = 3758.3855 DIHED = 5388.6241 1-4 NB = 1796.9091 1-4 EEL = 24332.0748 VDWAALS = 52167.3393 EELEC = -485409.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 186441.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318173.5167 EKtot = 78028.5318 EPtot = -396202.0486 BOND = 1411.6642 ANGLE = 3726.2826 DIHED = 5365.4868 1-4 NB = 1771.1645 1-4 EEL = 24317.3835 VDWAALS = 52306.4777 EELEC = -485100.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 186442.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318173.6691 EKtot = 78138.5331 EPtot = -396312.2023 BOND = 1368.5532 ANGLE = 3681.3282 DIHED = 5374.3608 1-4 NB = 1803.1205 1-4 EEL = 24349.5174 VDWAALS = 52590.8790 EELEC = -485479.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 186443.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318172.3012 EKtot = 77924.9971 EPtot = -396097.2983 BOND = 1371.1325 ANGLE = 3650.3337 DIHED = 5392.8050 1-4 NB = 1785.5713 1-4 EEL = 24358.5773 VDWAALS = 51610.3872 EELEC = -484266.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 186444.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318171.1877 EKtot = 78133.7499 EPtot = -396304.9377 BOND = 1430.7207 ANGLE = 3670.8869 DIHED = 5383.2275 1-4 NB = 1785.3396 1-4 EEL = 24355.0905 VDWAALS = 52395.9146 EELEC = -485326.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 186445.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318173.5332 EKtot = 78350.9365 EPtot = -396524.4697 BOND = 1390.1642 ANGLE = 3657.0813 DIHED = 5380.1077 1-4 NB = 1777.2466 1-4 EEL = 24283.9071 VDWAALS = 52229.8682 EELEC = -485242.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 186446.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318173.1219 EKtot = 78324.3568 EPtot = -396497.4787 BOND = 1395.6461 ANGLE = 3794.9994 DIHED = 5411.2234 1-4 NB = 1766.0537 1-4 EEL = 24180.9730 VDWAALS = 52563.2586 EELEC = -485609.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 186447.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318171.9144 EKtot = 77683.7119 EPtot = -395855.6263 BOND = 1355.6678 ANGLE = 3786.8896 DIHED = 5442.4201 1-4 NB = 1791.8979 1-4 EEL = 24274.9588 VDWAALS = 52745.1534 EELEC = -485252.6139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 186448.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.4199 EKtot = 78241.3486 EPtot = -396414.7684 BOND = 1421.4717 ANGLE = 3703.8106 DIHED = 5406.8603 1-4 NB = 1789.1304 1-4 EEL = 24317.1076 VDWAALS = 53038.4944 EELEC = -486091.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 186449.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318173.3085 EKtot = 78276.3700 EPtot = -396449.6785 BOND = 1436.6575 ANGLE = 3721.4701 DIHED = 5341.6320 1-4 NB = 1791.1901 1-4 EEL = 24387.0230 VDWAALS = 52376.7284 EELEC = -485504.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 186450.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318174.4511 EKtot = 77975.5899 EPtot = -396150.0410 BOND = 1432.3408 ANGLE = 3680.4909 DIHED = 5356.3458 1-4 NB = 1774.3758 1-4 EEL = 24318.5388 VDWAALS = 52245.0024 EELEC = -484957.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 186451.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318174.5774 EKtot = 78288.6528 EPtot = -396463.2303 BOND = 1406.7816 ANGLE = 3710.7138 DIHED = 5418.4174 1-4 NB = 1786.5721 1-4 EEL = 24316.9469 VDWAALS = 52242.2710 EELEC = -485344.9331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 186452.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318172.3779 EKtot = 77928.0473 EPtot = -396100.4252 BOND = 1373.5203 ANGLE = 3786.6472 DIHED = 5383.5163 1-4 NB = 1809.1880 1-4 EEL = 24326.0869 VDWAALS = 52337.9388 EELEC = -485117.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 186453.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318172.0078 EKtot = 77927.6938 EPtot = -396099.7016 BOND = 1396.3619 ANGLE = 3699.3170 DIHED = 5373.2716 1-4 NB = 1781.3792 1-4 EEL = 24361.8080 VDWAALS = 52542.9249 EELEC = -485254.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 186454.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318173.7810 EKtot = 78176.8787 EPtot = -396350.6597 BOND = 1380.9455 ANGLE = 3689.2976 DIHED = 5361.8795 1-4 NB = 1804.0940 1-4 EEL = 24397.9506 VDWAALS = 53114.8041 EELEC = -486099.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 186455.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318172.2862 EKtot = 77795.8015 EPtot = -395968.0876 BOND = 1389.8067 ANGLE = 3715.1203 DIHED = 5448.5187 1-4 NB = 1795.9059 1-4 EEL = 24423.9041 VDWAALS = 52464.3878 EELEC = -485205.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 186456.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318172.3869 EKtot = 77972.2672 EPtot = -396144.6541 BOND = 1402.1563 ANGLE = 3654.4547 DIHED = 5382.9822 1-4 NB = 1766.3875 1-4 EEL = 24455.2423 VDWAALS = 52321.3483 EELEC = -485127.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 186457.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318174.0515 EKtot = 78267.0825 EPtot = -396441.1339 BOND = 1415.9807 ANGLE = 3712.6879 DIHED = 5375.4267 1-4 NB = 1782.2542 1-4 EEL = 24405.1588 VDWAALS = 51514.6199 EELEC = -484647.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 186458.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.9626 EKtot = 77990.9715 EPtot = -396163.9342 BOND = 1448.8042 ANGLE = 3686.3308 DIHED = 5362.0250 1-4 NB = 1795.4602 1-4 EEL = 24390.9177 VDWAALS = 52562.1882 EELEC = -485409.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 186459.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318175.2193 EKtot = 78041.2215 EPtot = -396216.4408 BOND = 1376.1417 ANGLE = 3703.5540 DIHED = 5414.0883 1-4 NB = 1788.0400 1-4 EEL = 24350.6966 VDWAALS = 52236.1479 EELEC = -485085.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 186460.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318174.6460 EKtot = 77838.1415 EPtot = -396012.7875 BOND = 1416.1684 ANGLE = 3692.2294 DIHED = 5353.6289 1-4 NB = 1774.5419 1-4 EEL = 24339.1460 VDWAALS = 52399.2579 EELEC = -484987.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 186461.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318175.3244 EKtot = 77865.5038 EPtot = -396040.8281 BOND = 1413.1508 ANGLE = 3701.1474 DIHED = 5426.1061 1-4 NB = 1772.5740 1-4 EEL = 24294.7664 VDWAALS = 52678.6402 EELEC = -485327.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 186462.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318173.9027 EKtot = 78043.7908 EPtot = -396217.6934 BOND = 1396.6558 ANGLE = 3782.6414 DIHED = 5361.7729 1-4 NB = 1804.7544 1-4 EEL = 24373.2299 VDWAALS = 52605.1192 EELEC = -485541.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 186463.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318172.8425 EKtot = 77882.3223 EPtot = -396055.1648 BOND = 1435.9892 ANGLE = 3714.6972 DIHED = 5363.8117 1-4 NB = 1783.4661 1-4 EEL = 24287.2154 VDWAALS = 52277.7836 EELEC = -484918.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 186464.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318171.6155 EKtot = 78097.2418 EPtot = -396268.8574 BOND = 1458.5669 ANGLE = 3734.8438 DIHED = 5391.5962 1-4 NB = 1777.2464 1-4 EEL = 24363.8245 VDWAALS = 52885.5263 EELEC = -485880.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 186465.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.2081 EKtot = 78018.4742 EPtot = -396192.6823 BOND = 1425.0041 ANGLE = 3667.4952 DIHED = 5454.5025 1-4 NB = 1780.6929 1-4 EEL = 24353.0899 VDWAALS = 52001.7002 EELEC = -484875.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 186466.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318172.7336 EKtot = 77759.2945 EPtot = -395932.0281 BOND = 1365.1257 ANGLE = 3786.5290 DIHED = 5405.7104 1-4 NB = 1830.8494 1-4 EEL = 24347.6977 VDWAALS = 52110.2655 EELEC = -484778.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 186467.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318176.1146 EKtot = 78260.6239 EPtot = -396436.7385 BOND = 1388.2947 ANGLE = 3704.5576 DIHED = 5374.6636 1-4 NB = 1798.3728 1-4 EEL = 24426.9763 VDWAALS = 52273.3413 EELEC = -485402.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2945E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 186468.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318172.9148 EKtot = 77916.7510 EPtot = -396089.6657 BOND = 1327.7792 ANGLE = 3790.6071 DIHED = 5373.7604 1-4 NB = 1791.5236 1-4 EEL = 24364.6524 VDWAALS = 52482.6695 EELEC = -485220.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 186469.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318173.4343 EKtot = 78072.8022 EPtot = -396246.2365 BOND = 1407.6981 ANGLE = 3728.1040 DIHED = 5378.8833 1-4 NB = 1777.4318 1-4 EEL = 24305.7337 VDWAALS = 52139.3480 EELEC = -484983.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 186470.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318173.1759 EKtot = 77815.0571 EPtot = -395988.2330 BOND = 1398.8627 ANGLE = 3697.5195 DIHED = 5417.6109 1-4 NB = 1813.5757 1-4 EEL = 24376.9285 VDWAALS = 51935.8806 EELEC = -484628.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 186471.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.8583 EKtot = 78089.4393 EPtot = -396263.2976 BOND = 1413.1505 ANGLE = 3722.1210 DIHED = 5371.6794 1-4 NB = 1802.2429 1-4 EEL = 24355.1272 VDWAALS = 52793.5854 EELEC = -485721.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 186472.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.7253 EKtot = 78079.5774 EPtot = -396252.3026 BOND = 1466.1464 ANGLE = 3698.2108 DIHED = 5368.8278 1-4 NB = 1755.5027 1-4 EEL = 24281.2788 VDWAALS = 52135.7940 EELEC = -484958.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 186473.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318172.8536 EKtot = 77978.3284 EPtot = -396151.1820 BOND = 1366.4428 ANGLE = 3760.8730 DIHED = 5388.0579 1-4 NB = 1763.6919 1-4 EEL = 24296.0468 VDWAALS = 52695.5282 EELEC = -485421.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 186474.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318172.2132 EKtot = 77906.3052 EPtot = -396078.5184 BOND = 1375.4761 ANGLE = 3721.5617 DIHED = 5405.8873 1-4 NB = 1769.5166 1-4 EEL = 24243.3770 VDWAALS = 52847.2164 EELEC = -485441.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 186475.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318174.8164 EKtot = 78231.7101 EPtot = -396406.5265 BOND = 1441.6598 ANGLE = 3683.6329 DIHED = 5369.0890 1-4 NB = 1786.1023 1-4 EEL = 24324.7981 VDWAALS = 52918.1214 EELEC = -485929.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 186476.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318174.5682 EKtot = 78238.2855 EPtot = -396412.8537 BOND = 1345.7119 ANGLE = 3707.3473 DIHED = 5356.7021 1-4 NB = 1798.9966 1-4 EEL = 24339.5828 VDWAALS = 52702.6393 EELEC = -485663.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 186477.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318172.7643 EKtot = 78205.8418 EPtot = -396378.6061 BOND = 1374.5445 ANGLE = 3761.7657 DIHED = 5411.0059 1-4 NB = 1812.2550 1-4 EEL = 24314.3537 VDWAALS = 52623.4702 EELEC = -485676.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 186478.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.9708 EKtot = 78060.8541 EPtot = -396234.8249 BOND = 1347.1780 ANGLE = 3725.5555 DIHED = 5387.3596 1-4 NB = 1807.2576 1-4 EEL = 24326.7991 VDWAALS = 52525.7279 EELEC = -485354.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 186479.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318172.7966 EKtot = 78284.7009 EPtot = -396457.4974 BOND = 1415.1851 ANGLE = 3728.9076 DIHED = 5410.3547 1-4 NB = 1791.9613 1-4 EEL = 24330.3000 VDWAALS = 52602.5221 EELEC = -485736.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 186480.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318172.6550 EKtot = 77912.9899 EPtot = -396085.6449 BOND = 1399.6562 ANGLE = 3733.1796 DIHED = 5393.6648 1-4 NB = 1774.9727 1-4 EEL = 24286.8859 VDWAALS = 52365.5010 EELEC = -485039.5051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 186481.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318171.6736 EKtot = 77977.0510 EPtot = -396148.7246 BOND = 1405.0525 ANGLE = 3717.5342 DIHED = 5349.8202 1-4 NB = 1772.9562 1-4 EEL = 24408.5811 VDWAALS = 52462.4571 EELEC = -485265.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 186482.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318172.4576 EKtot = 77827.1985 EPtot = -395999.6561 BOND = 1421.1653 ANGLE = 3721.5179 DIHED = 5433.6396 1-4 NB = 1797.2036 1-4 EEL = 24376.2034 VDWAALS = 52804.7706 EELEC = -485554.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 186483.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318172.3868 EKtot = 78481.2318 EPtot = -396653.6186 BOND = 1406.7213 ANGLE = 3705.5862 DIHED = 5359.9943 1-4 NB = 1801.1920 1-4 EEL = 24370.0545 VDWAALS = 52888.1100 EELEC = -486185.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 186484.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318171.3223 EKtot = 78215.8307 EPtot = -396387.1530 BOND = 1366.9326 ANGLE = 3756.3133 DIHED = 5402.5744 1-4 NB = 1773.4154 1-4 EEL = 24272.7827 VDWAALS = 52805.0691 EELEC = -485764.2406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 186485.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318172.5954 EKtot = 77903.1823 EPtot = -396075.7777 BOND = 1413.8742 ANGLE = 3763.3610 DIHED = 5383.3373 1-4 NB = 1771.6359 1-4 EEL = 24353.0585 VDWAALS = 52484.3252 EELEC = -485245.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 186486.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318174.0880 EKtot = 78253.7044 EPtot = -396427.7924 BOND = 1472.6902 ANGLE = 3632.3952 DIHED = 5406.9410 1-4 NB = 1790.3505 1-4 EEL = 24329.6525 VDWAALS = 52262.2961 EELEC = -485322.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 186487.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.0925 EKtot = 77991.5625 EPtot = -396163.6550 BOND = 1418.6905 ANGLE = 3738.7937 DIHED = 5406.3671 1-4 NB = 1786.3586 1-4 EEL = 24311.7917 VDWAALS = 52317.7896 EELEC = -485143.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3497E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 186488.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318172.4118 EKtot = 77746.1170 EPtot = -395918.5288 BOND = 1461.4775 ANGLE = 3680.7138 DIHED = 5434.7121 1-4 NB = 1792.2188 1-4 EEL = 24321.8146 VDWAALS = 52574.2578 EELEC = -485183.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 186489.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318172.6809 EKtot = 78006.7230 EPtot = -396179.4040 BOND = 1317.7573 ANGLE = 3736.4641 DIHED = 5445.4740 1-4 NB = 1859.5385 1-4 EEL = 24450.5794 VDWAALS = 52585.3515 EELEC = -485574.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 186490.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318174.8811 EKtot = 78530.7670 EPtot = -396705.6481 BOND = 1401.8084 ANGLE = 3715.3914 DIHED = 5399.5612 1-4 NB = 1792.6277 1-4 EEL = 24296.7993 VDWAALS = 52454.9023 EELEC = -485766.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 186491.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318172.9058 EKtot = 77980.1440 EPtot = -396153.0498 BOND = 1406.1829 ANGLE = 3773.1512 DIHED = 5424.9643 1-4 NB = 1805.0286 1-4 EEL = 24291.2163 VDWAALS = 52499.5471 EELEC = -485353.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 186492.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318171.7250 EKtot = 78067.8004 EPtot = -396239.5254 BOND = 1443.3452 ANGLE = 3756.2389 DIHED = 5410.7790 1-4 NB = 1766.9072 1-4 EEL = 24356.7839 VDWAALS = 52389.0440 EELEC = -485362.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 186493.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318174.6047 EKtot = 78285.0847 EPtot = -396459.6893 BOND = 1357.8912 ANGLE = 3669.6022 DIHED = 5391.8451 1-4 NB = 1801.3067 1-4 EEL = 24372.7642 VDWAALS = 52290.8479 EELEC = -485343.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 186494.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318173.2513 EKtot = 77907.0402 EPtot = -396080.2914 BOND = 1347.0658 ANGLE = 3696.2011 DIHED = 5416.0091 1-4 NB = 1816.3263 1-4 EEL = 24407.5195 VDWAALS = 52388.1202 EELEC = -485151.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 186495.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.6587 EKtot = 77917.5061 EPtot = -396090.1647 BOND = 1442.6433 ANGLE = 3707.5571 DIHED = 5394.4945 1-4 NB = 1777.6988 1-4 EEL = 24286.9478 VDWAALS = 52245.9565 EELEC = -484945.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 186496.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318171.8727 EKtot = 78172.7157 EPtot = -396344.5884 BOND = 1475.2369 ANGLE = 3711.2151 DIHED = 5413.9918 1-4 NB = 1742.5558 1-4 EEL = 24291.8168 VDWAALS = 53003.8228 EELEC = -485983.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 186497.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318172.4674 EKtot = 77872.8916 EPtot = -396045.3590 BOND = 1366.3107 ANGLE = 3744.4185 DIHED = 5417.8744 1-4 NB = 1788.5467 1-4 EEL = 24292.4543 VDWAALS = 53155.0518 EELEC = -485810.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 186498.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318171.2012 EKtot = 77934.7011 EPtot = -396105.9023 BOND = 1416.0993 ANGLE = 3700.0029 DIHED = 5429.0341 1-4 NB = 1789.0687 1-4 EEL = 24297.8895 VDWAALS = 52072.7740 EELEC = -484810.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 186499.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318174.7865 EKtot = 78268.1043 EPtot = -396442.8908 BOND = 1404.5676 ANGLE = 3644.4326 DIHED = 5406.4656 1-4 NB = 1761.8281 1-4 EEL = 24332.9141 VDWAALS = 52304.7079 EELEC = -485297.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 186500.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318171.7083 EKtot = 78081.4005 EPtot = -396253.1088 BOND = 1441.4459 ANGLE = 3776.5117 DIHED = 5363.3630 1-4 NB = 1790.0798 1-4 EEL = 24308.2090 VDWAALS = 52156.8171 EELEC = -485089.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 186501.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.5954 EKtot = 77991.9692 EPtot = -396164.5646 BOND = 1368.0841 ANGLE = 3672.3562 DIHED = 5405.6220 1-4 NB = 1787.4719 1-4 EEL = 24343.6646 VDWAALS = 52141.4309 EELEC = -484883.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 186502.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318171.7992 EKtot = 77925.2506 EPtot = -396097.0498 BOND = 1389.1970 ANGLE = 3725.1676 DIHED = 5413.3056 1-4 NB = 1776.5927 1-4 EEL = 24284.3594 VDWAALS = 52915.4164 EELEC = -485601.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7655E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 186503.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318172.2767 EKtot = 78149.8285 EPtot = -396322.1052 BOND = 1379.7289 ANGLE = 3704.1588 DIHED = 5406.9172 1-4 NB = 1763.3291 1-4 EEL = 24314.2746 VDWAALS = 52346.0023 EELEC = -485236.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 186504.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318173.1213 EKtot = 78312.0886 EPtot = -396485.2099 BOND = 1398.1060 ANGLE = 3705.0850 DIHED = 5402.0536 1-4 NB = 1789.3479 1-4 EEL = 24247.4673 VDWAALS = 52699.8816 EELEC = -485727.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 186505.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318173.5310 EKtot = 78044.6968 EPtot = -396218.2278 BOND = 1442.9376 ANGLE = 3669.0507 DIHED = 5449.0082 1-4 NB = 1749.5882 1-4 EEL = 24303.1289 VDWAALS = 52300.6651 EELEC = -485132.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 186506.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318174.6230 EKtot = 78020.3850 EPtot = -396195.0080 BOND = 1347.4644 ANGLE = 3635.8878 DIHED = 5352.6522 1-4 NB = 1830.0424 1-4 EEL = 24373.1570 VDWAALS = 52261.5524 EELEC = -484995.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 186507.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318174.9832 EKtot = 78339.1302 EPtot = -396514.1134 BOND = 1377.6553 ANGLE = 3695.1632 DIHED = 5406.2039 1-4 NB = 1776.7248 1-4 EEL = 24239.4933 VDWAALS = 52286.7023 EELEC = -485296.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 186508.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318174.2326 EKtot = 78272.2976 EPtot = -396446.5301 BOND = 1336.9162 ANGLE = 3714.0639 DIHED = 5342.4301 1-4 NB = 1820.5562 1-4 EEL = 24355.4726 VDWAALS = 52582.6278 EELEC = -485598.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 186509.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318174.0591 EKtot = 77985.6970 EPtot = -396159.7561 BOND = 1351.0438 ANGLE = 3701.7270 DIHED = 5407.5922 1-4 NB = 1792.1288 1-4 EEL = 24309.9494 VDWAALS = 52257.6155 EELEC = -484979.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 186510.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318172.1637 EKtot = 78287.7473 EPtot = -396459.9110 BOND = 1426.5275 ANGLE = 3682.0706 DIHED = 5380.2474 1-4 NB = 1783.5246 1-4 EEL = 24343.2440 VDWAALS = 52779.1505 EELEC = -485854.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 186511.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.3984 EKtot = 78076.0266 EPtot = -396249.4250 BOND = 1387.2963 ANGLE = 3681.8253 DIHED = 5361.2717 1-4 NB = 1787.0490 1-4 EEL = 24348.0881 VDWAALS = 52245.1191 EELEC = -485060.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 186512.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.9193 EKtot = 78076.0475 EPtot = -396249.9668 BOND = 1387.9062 ANGLE = 3687.8416 DIHED = 5371.7946 1-4 NB = 1792.0675 1-4 EEL = 24337.7669 VDWAALS = 52046.5012 EELEC = -484873.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 186513.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318174.0572 EKtot = 78309.6250 EPtot = -396483.6822 BOND = 1373.5998 ANGLE = 3705.8507 DIHED = 5387.5414 1-4 NB = 1791.0373 1-4 EEL = 24270.9777 VDWAALS = 52534.0273 EELEC = -485546.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 186514.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318172.5686 EKtot = 78047.0355 EPtot = -396219.6042 BOND = 1406.2886 ANGLE = 3656.6064 DIHED = 5383.9539 1-4 NB = 1776.7575 1-4 EEL = 24333.2179 VDWAALS = 52528.7088 EELEC = -485305.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 186515.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318172.9155 EKtot = 77810.6823 EPtot = -395983.5978 BOND = 1381.6104 ANGLE = 3682.2515 DIHED = 5378.9504 1-4 NB = 1784.8330 1-4 EEL = 24239.0316 VDWAALS = 52334.9028 EELEC = -484785.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 186516.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.7092 EKtot = 78144.2033 EPtot = -396317.9126 BOND = 1401.9809 ANGLE = 3668.7616 DIHED = 5387.8702 1-4 NB = 1767.5576 1-4 EEL = 24276.4283 VDWAALS = 52791.3221 EELEC = -485611.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 186517.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318171.2758 EKtot = 77987.5805 EPtot = -396158.8562 BOND = 1362.3717 ANGLE = 3689.2411 DIHED = 5391.3399 1-4 NB = 1816.6987 1-4 EEL = 24370.1527 VDWAALS = 52870.6777 EELEC = -485659.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 186518.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318173.6255 EKtot = 78511.8740 EPtot = -396685.4995 BOND = 1361.7417 ANGLE = 3678.2601 DIHED = 5350.4607 1-4 NB = 1790.6494 1-4 EEL = 24331.2996 VDWAALS = 52811.1534 EELEC = -486009.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 186519.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318173.8532 EKtot = 78176.5709 EPtot = -396350.4241 BOND = 1392.6636 ANGLE = 3651.7193 DIHED = 5364.5856 1-4 NB = 1786.7174 1-4 EEL = 24373.4578 VDWAALS = 52669.7839 EELEC = -485589.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 186520.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.7816 EKtot = 78033.9520 EPtot = -396206.7336 BOND = 1367.1557 ANGLE = 3752.5881 DIHED = 5389.9922 1-4 NB = 1777.8788 1-4 EEL = 24387.6571 VDWAALS = 52974.9742 EELEC = -485856.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 186521.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318173.1239 EKtot = 78106.5778 EPtot = -396279.7017 BOND = 1388.7294 ANGLE = 3733.2896 DIHED = 5366.5519 1-4 NB = 1795.8906 1-4 EEL = 24332.3057 VDWAALS = 52319.5315 EELEC = -485216.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 186522.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318172.9778 EKtot = 78127.5688 EPtot = -396300.5467 BOND = 1330.2955 ANGLE = 3741.8157 DIHED = 5363.1779 1-4 NB = 1832.4555 1-4 EEL = 24363.5740 VDWAALS = 52757.8557 EELEC = -485689.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 186523.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318172.5607 EKtot = 77989.8728 EPtot = -396162.4336 BOND = 1415.7870 ANGLE = 3708.7181 DIHED = 5403.9906 1-4 NB = 1821.4103 1-4 EEL = 24416.8296 VDWAALS = 52623.1640 EELEC = -485552.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 186524.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318174.3788 EKtot = 77863.2864 EPtot = -396037.6651 BOND = 1386.8191 ANGLE = 3732.7024 DIHED = 5401.5765 1-4 NB = 1775.9471 1-4 EEL = 24274.4966 VDWAALS = 52067.2526 EELEC = -484676.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 186525.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.2453 EKtot = 78030.8920 EPtot = -396203.1373 BOND = 1404.6936 ANGLE = 3654.3410 DIHED = 5413.2355 1-4 NB = 1784.7231 1-4 EEL = 24304.8430 VDWAALS = 52584.9444 EELEC = -485349.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 186526.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318172.8900 EKtot = 78256.9053 EPtot = -396429.7952 BOND = 1411.7289 ANGLE = 3659.8371 DIHED = 5375.5202 1-4 NB = 1762.1627 1-4 EEL = 24325.4115 VDWAALS = 52164.2748 EELEC = -485128.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 186527.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318174.8859 EKtot = 78186.9794 EPtot = -396361.8653 BOND = 1388.8948 ANGLE = 3709.4299 DIHED = 5362.6860 1-4 NB = 1801.6971 1-4 EEL = 24369.5589 VDWAALS = 52591.7748 EELEC = -485585.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 186528.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318173.9352 EKtot = 78450.9336 EPtot = -396624.8688 BOND = 1329.6057 ANGLE = 3615.9026 DIHED = 5387.3478 1-4 NB = 1798.7415 1-4 EEL = 24336.6794 VDWAALS = 52474.1973 EELEC = -485567.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 186529.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318171.9486 EKtot = 78238.3743 EPtot = -396410.3229 BOND = 1397.6529 ANGLE = 3638.7642 DIHED = 5330.6594 1-4 NB = 1833.6507 1-4 EEL = 24304.9808 VDWAALS = 52700.7616 EELEC = -485616.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 186530.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318173.3220 EKtot = 78380.4339 EPtot = -396553.7559 BOND = 1332.5821 ANGLE = 3678.4871 DIHED = 5354.7134 1-4 NB = 1791.1715 1-4 EEL = 24315.3095 VDWAALS = 52244.7328 EELEC = -485270.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 186531.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318172.6043 EKtot = 78012.4095 EPtot = -396185.0138 BOND = 1341.7635 ANGLE = 3661.0101 DIHED = 5396.6803 1-4 NB = 1769.2180 1-4 EEL = 24298.0189 VDWAALS = 52871.5819 EELEC = -485523.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 186532.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318172.8255 EKtot = 78228.0318 EPtot = -396400.8573 BOND = 1417.8397 ANGLE = 3620.6974 DIHED = 5377.6598 1-4 NB = 1754.4284 1-4 EEL = 24257.8564 VDWAALS = 52293.4353 EELEC = -485122.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 186533.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318171.5290 EKtot = 77897.9930 EPtot = -396069.5221 BOND = 1339.9547 ANGLE = 3679.3486 DIHED = 5441.2129 1-4 NB = 1763.2717 1-4 EEL = 24270.4449 VDWAALS = 52242.3369 EELEC = -484806.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 186534.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318172.9209 EKtot = 78052.9045 EPtot = -396225.8254 BOND = 1417.8579 ANGLE = 3650.5651 DIHED = 5438.2567 1-4 NB = 1802.4987 1-4 EEL = 24359.5667 VDWAALS = 52462.7667 EELEC = -485357.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 186535.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318171.0030 EKtot = 77858.1271 EPtot = -396029.1301 BOND = 1389.7747 ANGLE = 3713.7458 DIHED = 5435.4551 1-4 NB = 1769.6568 1-4 EEL = 24297.3577 VDWAALS = 52290.1842 EELEC = -484925.3044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 186536.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318173.6233 EKtot = 77962.0006 EPtot = -396135.6239 BOND = 1352.5152 ANGLE = 3701.5598 DIHED = 5420.1850 1-4 NB = 1796.1653 1-4 EEL = 24312.3865 VDWAALS = 52476.4733 EELEC = -485194.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 186537.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.1767 EKtot = 78136.3385 EPtot = -396309.5152 BOND = 1386.9348 ANGLE = 3724.7611 DIHED = 5403.5489 1-4 NB = 1795.4553 1-4 EEL = 24330.1949 VDWAALS = 52262.5737 EELEC = -485212.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 186538.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318171.6849 EKtot = 78210.2317 EPtot = -396381.9166 BOND = 1390.5825 ANGLE = 3638.2793 DIHED = 5384.4422 1-4 NB = 1808.9373 1-4 EEL = 24400.3169 VDWAALS = 51897.2346 EELEC = -484901.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 186539.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.9523 EKtot = 78159.6934 EPtot = -396332.6457 BOND = 1353.2412 ANGLE = 3746.6724 DIHED = 5399.0723 1-4 NB = 1752.7073 1-4 EEL = 24283.1027 VDWAALS = 52261.0621 EELEC = -485128.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 186540.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318173.1682 EKtot = 78067.9828 EPtot = -396241.1510 BOND = 1395.2961 ANGLE = 3749.7490 DIHED = 5388.4953 1-4 NB = 1778.4275 1-4 EEL = 24312.2366 VDWAALS = 52547.3919 EELEC = -485412.7475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 186541.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318172.5257 EKtot = 77834.0108 EPtot = -396006.5365 BOND = 1411.1317 ANGLE = 3653.7094 DIHED = 5407.3858 1-4 NB = 1770.9317 1-4 EEL = 24308.2441 VDWAALS = 52104.9986 EELEC = -484662.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 186542.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318173.2603 EKtot = 77941.3381 EPtot = -396114.5985 BOND = 1419.3006 ANGLE = 3647.7046 DIHED = 5430.2092 1-4 NB = 1796.8324 1-4 EEL = 24363.2294 VDWAALS = 51967.8941 EELEC = -484739.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 186543.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.5124 EKtot = 78060.1244 EPtot = -396233.6368 BOND = 1395.1241 ANGLE = 3685.9274 DIHED = 5369.2026 1-4 NB = 1801.3491 1-4 EEL = 24344.4930 VDWAALS = 52893.6571 EELEC = -485723.3902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 186544.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318171.1986 EKtot = 78035.5509 EPtot = -396206.7495 BOND = 1409.1688 ANGLE = 3816.1323 DIHED = 5388.6710 1-4 NB = 1764.3946 1-4 EEL = 24282.8755 VDWAALS = 52686.9526 EELEC = -485554.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 186545.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318173.0644 EKtot = 78065.2284 EPtot = -396238.2928 BOND = 1376.5197 ANGLE = 3703.9886 DIHED = 5327.5659 1-4 NB = 1795.7736 1-4 EEL = 24388.1752 VDWAALS = 52240.0705 EELEC = -485070.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 186546.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318173.3379 EKtot = 77864.1633 EPtot = -396037.5011 BOND = 1380.0915 ANGLE = 3646.1487 DIHED = 5357.0987 1-4 NB = 1764.9341 1-4 EEL = 24330.9009 VDWAALS = 52302.5932 EELEC = -484819.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 186547.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318173.6730 EKtot = 78068.2543 EPtot = -396241.9273 BOND = 1395.6946 ANGLE = 3671.5426 DIHED = 5349.5685 1-4 NB = 1770.7235 1-4 EEL = 24339.4903 VDWAALS = 52333.9708 EELEC = -485102.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 186548.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318173.3414 EKtot = 77750.1442 EPtot = -395923.4855 BOND = 1428.9230 ANGLE = 3749.5741 DIHED = 5378.6706 1-4 NB = 1798.1446 1-4 EEL = 24286.4741 VDWAALS = 51938.8816 EELEC = -484504.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 186549.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318173.4314 EKtot = 77980.6077 EPtot = -396154.0391 BOND = 1395.1409 ANGLE = 3748.6290 DIHED = 5380.5991 1-4 NB = 1766.6547 1-4 EEL = 24372.2661 VDWAALS = 52461.0722 EELEC = -485278.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 186550.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318173.9340 EKtot = 78236.8343 EPtot = -396410.7684 BOND = 1433.3829 ANGLE = 3712.3261 DIHED = 5382.6926 1-4 NB = 1774.7128 1-4 EEL = 24347.3906 VDWAALS = 52349.3736 EELEC = -485410.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 186551.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318173.0139 EKtot = 78360.5354 EPtot = -396533.5493 BOND = 1389.7329 ANGLE = 3666.2063 DIHED = 5375.5071 1-4 NB = 1782.9444 1-4 EEL = 24293.4849 VDWAALS = 53010.7236 EELEC = -486052.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 186552.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318172.5919 EKtot = 78126.0772 EPtot = -396298.6692 BOND = 1459.4899 ANGLE = 3649.7286 DIHED = 5401.6119 1-4 NB = 1753.0149 1-4 EEL = 24288.7118 VDWAALS = 51945.3547 EELEC = -484796.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 186553.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318173.5523 EKtot = 77917.6614 EPtot = -396091.2138 BOND = 1390.8968 ANGLE = 3770.8603 DIHED = 5374.1399 1-4 NB = 1792.9563 1-4 EEL = 24261.3539 VDWAALS = 52266.4619 EELEC = -484947.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 186554.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318173.1182 EKtot = 78292.6013 EPtot = -396465.7195 BOND = 1420.5094 ANGLE = 3628.0145 DIHED = 5342.6164 1-4 NB = 1819.4471 1-4 EEL = 24357.4857 VDWAALS = 52970.2623 EELEC = -486004.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 186555.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318173.2423 EKtot = 77985.9025 EPtot = -396159.1448 BOND = 1444.3821 ANGLE = 3654.7068 DIHED = 5381.7594 1-4 NB = 1778.3911 1-4 EEL = 24350.8604 VDWAALS = 52633.8533 EELEC = -485403.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 186556.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.9546 EKtot = 77965.9345 EPtot = -396138.8891 BOND = 1431.0463 ANGLE = 3706.1864 DIHED = 5343.1058 1-4 NB = 1771.4469 1-4 EEL = 24315.5000 VDWAALS = 52651.3742 EELEC = -485357.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 186557.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318174.2690 EKtot = 78049.3096 EPtot = -396223.5786 BOND = 1375.3082 ANGLE = 3655.1766 DIHED = 5344.6995 1-4 NB = 1744.9025 1-4 EEL = 24368.3756 VDWAALS = 51959.8545 EELEC = -484671.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 186558.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318174.4317 EKtot = 78138.0375 EPtot = -396312.4692 BOND = 1439.8111 ANGLE = 3657.0984 DIHED = 5385.5368 1-4 NB = 1762.7356 1-4 EEL = 24271.0096 VDWAALS = 52197.0561 EELEC = -485025.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 186559.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318173.3218 EKtot = 78186.4168 EPtot = -396359.7386 BOND = 1399.1685 ANGLE = 3619.8015 DIHED = 5369.5906 1-4 NB = 1756.6824 1-4 EEL = 24394.1723 VDWAALS = 52495.6900 EELEC = -485394.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 186560.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318172.2882 EKtot = 78340.6549 EPtot = -396512.9431 BOND = 1379.1296 ANGLE = 3718.1986 DIHED = 5429.0240 1-4 NB = 1762.3486 1-4 EEL = 24323.2853 VDWAALS = 52004.9519 EELEC = -485129.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 186561.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318172.3688 EKtot = 77962.8707 EPtot = -396135.2395 BOND = 1426.0264 ANGLE = 3756.0161 DIHED = 5386.6459 1-4 NB = 1759.2734 1-4 EEL = 24263.0540 VDWAALS = 52630.5966 EELEC = -485356.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 186562.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318172.5378 EKtot = 78304.1522 EPtot = -396476.6900 BOND = 1357.2640 ANGLE = 3730.8367 DIHED = 5382.6444 1-4 NB = 1805.6616 1-4 EEL = 24329.1871 VDWAALS = 52792.6744 EELEC = -485874.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 186563.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318173.3926 EKtot = 78020.0238 EPtot = -396193.4164 BOND = 1388.2740 ANGLE = 3637.1084 DIHED = 5379.9625 1-4 NB = 1794.4125 1-4 EEL = 24338.7517 VDWAALS = 52371.4505 EELEC = -485103.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 186564.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318171.8260 EKtot = 78058.9264 EPtot = -396230.7523 BOND = 1398.8665 ANGLE = 3688.4908 DIHED = 5426.7900 1-4 NB = 1765.6517 1-4 EEL = 24285.7243 VDWAALS = 52113.7720 EELEC = -484910.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 186565.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318172.2330 EKtot = 78447.5968 EPtot = -396619.8298 BOND = 1393.1557 ANGLE = 3607.1116 DIHED = 5356.6564 1-4 NB = 1794.8907 1-4 EEL = 24307.1201 VDWAALS = 53170.4293 EELEC = -486249.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 186566.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.2530 EKtot = 78021.8625 EPtot = -396194.1155 BOND = 1396.5312 ANGLE = 3647.3580 DIHED = 5376.8607 1-4 NB = 1767.9070 1-4 EEL = 24398.4141 VDWAALS = 52436.1354 EELEC = -485217.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 186567.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318173.8353 EKtot = 77857.8072 EPtot = -396031.6425 BOND = 1403.8964 ANGLE = 3672.7250 DIHED = 5422.3108 1-4 NB = 1813.6162 1-4 EEL = 24363.7472 VDWAALS = 52351.6433 EELEC = -485059.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 186568.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318173.4169 EKtot = 77975.6332 EPtot = -396149.0501 BOND = 1374.6756 ANGLE = 3701.8527 DIHED = 5398.2705 1-4 NB = 1787.6510 1-4 EEL = 24377.1470 VDWAALS = 52039.9152 EELEC = -484828.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 186569.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.1612 EKtot = 78163.1532 EPtot = -396336.3144 BOND = 1361.2343 ANGLE = 3674.5476 DIHED = 5389.0797 1-4 NB = 1810.1745 1-4 EEL = 24449.7725 VDWAALS = 52170.9493 EELEC = -485192.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7141E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 186570.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318171.7799 EKtot = 78002.1815 EPtot = -396173.9615 BOND = 1400.9419 ANGLE = 3678.3882 DIHED = 5381.5273 1-4 NB = 1774.2750 1-4 EEL = 24305.5444 VDWAALS = 52306.8315 EELEC = -485021.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 186571.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318173.4842 EKtot = 77977.4936 EPtot = -396150.9778 BOND = 1381.3788 ANGLE = 3707.1000 DIHED = 5359.8031 1-4 NB = 1776.3638 1-4 EEL = 24363.7000 VDWAALS = 52389.7736 EELEC = -485129.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 186572.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318171.1321 EKtot = 78215.8777 EPtot = -396387.0098 BOND = 1394.6534 ANGLE = 3634.9583 DIHED = 5418.2704 1-4 NB = 1799.3441 1-4 EEL = 24363.7359 VDWAALS = 52371.7690 EELEC = -485369.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 186573.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318172.7095 EKtot = 78032.7534 EPtot = -396205.4628 BOND = 1372.8759 ANGLE = 3656.8550 DIHED = 5376.1483 1-4 NB = 1759.9934 1-4 EEL = 24264.7126 VDWAALS = 52645.4988 EELEC = -485281.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 186574.000 TEMP(K) = 299.83 PRESS = 0.0 Etot = -318171.6780 EKtot = 77653.9966 EPtot = -395825.6746 BOND = 1444.8628 ANGLE = 3764.0481 DIHED = 5355.2950 1-4 NB = 1811.9814 1-4 EEL = 24243.9233 VDWAALS = 52543.9143 EELEC = -484989.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9828E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 186575.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318173.0494 EKtot = 78246.1937 EPtot = -396419.2431 BOND = 1395.1079 ANGLE = 3626.0083 DIHED = 5394.9035 1-4 NB = 1777.0001 1-4 EEL = 24322.7126 VDWAALS = 52567.1780 EELEC = -485502.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6682E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 186576.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318173.0318 EKtot = 78343.7648 EPtot = -396516.7966 BOND = 1341.8926 ANGLE = 3719.3546 DIHED = 5426.5740 1-4 NB = 1815.7084 1-4 EEL = 24321.6296 VDWAALS = 52359.8633 EELEC = -485501.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 186577.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318172.8379 EKtot = 78058.5713 EPtot = -396231.4092 BOND = 1330.8122 ANGLE = 3610.3573 DIHED = 5397.6700 1-4 NB = 1831.4501 1-4 EEL = 24359.3296 VDWAALS = 52423.7818 EELEC = -485184.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 186578.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318173.0566 EKtot = 78120.0749 EPtot = -396293.1315 BOND = 1396.3496 ANGLE = 3611.5857 DIHED = 5375.7153 1-4 NB = 1774.4570 1-4 EEL = 24329.2967 VDWAALS = 52734.7286 EELEC = -485515.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 186579.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.0310 EKtot = 78012.8623 EPtot = -396184.8933 BOND = 1381.9357 ANGLE = 3695.2568 DIHED = 5384.5749 1-4 NB = 1800.7889 1-4 EEL = 24255.5504 VDWAALS = 52583.6548 EELEC = -485286.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 186580.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318173.4176 EKtot = 78201.0397 EPtot = -396374.4573 BOND = 1361.2544 ANGLE = 3628.9425 DIHED = 5348.4726 1-4 NB = 1782.2323 1-4 EEL = 24313.4926 VDWAALS = 52164.1300 EELEC = -484972.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 186581.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.5298 EKtot = 78144.6333 EPtot = -396318.1631 BOND = 1401.5768 ANGLE = 3664.0776 DIHED = 5401.7171 1-4 NB = 1752.5810 1-4 EEL = 24283.8959 VDWAALS = 52806.2754 EELEC = -485628.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 186582.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318172.2799 EKtot = 77745.3267 EPtot = -395917.6066 BOND = 1356.1621 ANGLE = 3693.0793 DIHED = 5374.7882 1-4 NB = 1794.5333 1-4 EEL = 24339.0124 VDWAALS = 52415.6590 EELEC = -484890.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 186583.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318172.8564 EKtot = 77856.9145 EPtot = -396029.7708 BOND = 1360.7869 ANGLE = 3681.4275 DIHED = 5349.4665 1-4 NB = 1785.9322 1-4 EEL = 24344.3633 VDWAALS = 52567.4850 EELEC = -485119.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 186584.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318174.9595 EKtot = 78354.2969 EPtot = -396529.2564 BOND = 1354.8495 ANGLE = 3689.4958 DIHED = 5348.9224 1-4 NB = 1792.2747 1-4 EEL = 24333.0658 VDWAALS = 52286.6276 EELEC = -485334.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3504E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 186585.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.4786 EKtot = 78018.5118 EPtot = -396190.9904 BOND = 1362.3849 ANGLE = 3651.5084 DIHED = 5382.6209 1-4 NB = 1805.6474 1-4 EEL = 24380.9981 VDWAALS = 52684.4759 EELEC = -485458.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 186586.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318172.6627 EKtot = 78372.3537 EPtot = -396545.0165 BOND = 1380.6163 ANGLE = 3649.8099 DIHED = 5378.9790 1-4 NB = 1788.2670 1-4 EEL = 24380.4588 VDWAALS = 52172.0174 EELEC = -485295.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 186587.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318173.3227 EKtot = 78102.1566 EPtot = -396275.4793 BOND = 1397.7897 ANGLE = 3622.2449 DIHED = 5381.1882 1-4 NB = 1801.1150 1-4 EEL = 24361.3981 VDWAALS = 52219.4812 EELEC = -485058.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 186588.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318172.8201 EKtot = 77959.6056 EPtot = -396132.4258 BOND = 1399.5157 ANGLE = 3674.1737 DIHED = 5368.6855 1-4 NB = 1755.9055 1-4 EEL = 24297.9620 VDWAALS = 52169.3983 EELEC = -484798.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 186589.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318172.3695 EKtot = 77643.0258 EPtot = -395815.3954 BOND = 1414.3124 ANGLE = 3698.4914 DIHED = 5371.3783 1-4 NB = 1769.9907 1-4 EEL = 24334.1845 VDWAALS = 52407.4367 EELEC = -484811.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 186590.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318172.5601 EKtot = 78151.6209 EPtot = -396324.1810 BOND = 1382.7111 ANGLE = 3711.8929 DIHED = 5395.9852 1-4 NB = 1764.1719 1-4 EEL = 24358.8549 VDWAALS = 52262.9330 EELEC = -485200.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 186591.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318173.1184 EKtot = 77872.5823 EPtot = -396045.7007 BOND = 1404.7635 ANGLE = 3664.6814 DIHED = 5360.3420 1-4 NB = 1794.9452 1-4 EEL = 24313.6296 VDWAALS = 52315.9218 EELEC = -484899.9841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 186592.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318173.3967 EKtot = 78169.1119 EPtot = -396342.5086 BOND = 1384.3586 ANGLE = 3711.2412 DIHED = 5370.4562 1-4 NB = 1770.1095 1-4 EEL = 24358.1793 VDWAALS = 52784.7185 EELEC = -485721.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 186593.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318172.8898 EKtot = 78077.9198 EPtot = -396250.8097 BOND = 1365.6590 ANGLE = 3732.7700 DIHED = 5385.4324 1-4 NB = 1804.9748 1-4 EEL = 24339.3606 VDWAALS = 52357.0983 EELEC = -485236.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 186594.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318173.5282 EKtot = 78203.0555 EPtot = -396376.5837 BOND = 1375.5569 ANGLE = 3736.1341 DIHED = 5370.3028 1-4 NB = 1755.4198 1-4 EEL = 24339.3097 VDWAALS = 52193.4817 EELEC = -485146.7887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 186595.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318172.7940 EKtot = 77845.4530 EPtot = -396018.2470 BOND = 1431.4658 ANGLE = 3690.8861 DIHED = 5387.9177 1-4 NB = 1809.8357 1-4 EEL = 24267.7299 VDWAALS = 51963.9962 EELEC = -484570.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 186596.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318173.0179 EKtot = 78101.7013 EPtot = -396274.7192 BOND = 1397.1295 ANGLE = 3700.2146 DIHED = 5438.6946 1-4 NB = 1769.3759 1-4 EEL = 24328.7242 VDWAALS = 52462.8690 EELEC = -485371.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 186597.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318172.2728 EKtot = 78193.3799 EPtot = -396365.6527 BOND = 1448.8469 ANGLE = 3724.7907 DIHED = 5410.5357 1-4 NB = 1749.8727 1-4 EEL = 24319.9902 VDWAALS = 52496.7852 EELEC = -485516.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 186598.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.8849 EKtot = 78088.7785 EPtot = -396261.6634 BOND = 1368.0322 ANGLE = 3646.9497 DIHED = 5437.9583 1-4 NB = 1796.1663 1-4 EEL = 24364.2261 VDWAALS = 51964.0098 EELEC = -484839.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 186599.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318174.1031 EKtot = 78343.7067 EPtot = -396517.8098 BOND = 1386.5601 ANGLE = 3704.6104 DIHED = 5422.1334 1-4 NB = 1779.0508 1-4 EEL = 24386.7824 VDWAALS = 52655.2668 EELEC = -485852.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 186600.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318173.5413 EKtot = 77887.1310 EPtot = -396060.6723 BOND = 1394.2522 ANGLE = 3688.4060 DIHED = 5422.6527 1-4 NB = 1776.2712 1-4 EEL = 24351.0187 VDWAALS = 52216.6075 EELEC = -484909.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 186601.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318172.5629 EKtot = 78242.9111 EPtot = -396415.4740 BOND = 1390.2951 ANGLE = 3766.4509 DIHED = 5348.2034 1-4 NB = 1826.1325 1-4 EEL = 24467.5954 VDWAALS = 52410.6131 EELEC = -485624.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 186602.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318173.7878 EKtot = 77966.9520 EPtot = -396140.7398 BOND = 1398.5455 ANGLE = 3752.8037 DIHED = 5400.9102 1-4 NB = 1788.0495 1-4 EEL = 24331.6275 VDWAALS = 52305.5566 EELEC = -485118.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 186603.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318172.8352 EKtot = 78188.3399 EPtot = -396361.1751 BOND = 1366.9976 ANGLE = 3727.8965 DIHED = 5425.7511 1-4 NB = 1790.6775 1-4 EEL = 24311.1506 VDWAALS = 52258.6218 EELEC = -485242.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 186604.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318173.3358 EKtot = 78016.6563 EPtot = -396189.9921 BOND = 1403.8085 ANGLE = 3652.4819 DIHED = 5453.1379 1-4 NB = 1772.9027 1-4 EEL = 24318.7548 VDWAALS = 52559.1327 EELEC = -485350.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 186605.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318171.8000 EKtot = 77937.3361 EPtot = -396109.1361 BOND = 1396.0253 ANGLE = 3688.0733 DIHED = 5377.7587 1-4 NB = 1763.9412 1-4 EEL = 24328.3020 VDWAALS = 52118.3780 EELEC = -484781.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 186606.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318174.2945 EKtot = 77899.5715 EPtot = -396073.8660 BOND = 1361.4600 ANGLE = 3644.2326 DIHED = 5405.7641 1-4 NB = 1812.2447 1-4 EEL = 24314.4239 VDWAALS = 52748.0893 EELEC = -485360.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 186607.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318174.0390 EKtot = 78183.5914 EPtot = -396357.6304 BOND = 1351.7242 ANGLE = 3686.2960 DIHED = 5396.1193 1-4 NB = 1780.8418 1-4 EEL = 24384.5567 VDWAALS = 52425.7921 EELEC = -485382.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-09 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 186608.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318174.2084 EKtot = 78523.7215 EPtot = -396697.9299 BOND = 1368.4787 ANGLE = 3682.1016 DIHED = 5355.6229 1-4 NB = 1793.0892 1-4 EEL = 24328.9844 VDWAALS = 52579.6332 EELEC = -485805.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 186609.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -318173.8962 EKtot = 78586.8333 EPtot = -396760.7294 BOND = 1339.6101 ANGLE = 3686.5434 DIHED = 5362.5322 1-4 NB = 1797.9763 1-4 EEL = 24352.7948 VDWAALS = 52815.6418 EELEC = -486115.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 186610.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318173.5665 EKtot = 78258.3213 EPtot = -396431.8878 BOND = 1359.8423 ANGLE = 3683.2408 DIHED = 5399.5565 1-4 NB = 1821.5420 1-4 EEL = 24348.0486 VDWAALS = 52429.1912 EELEC = -485473.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 186611.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318174.0027 EKtot = 77877.1904 EPtot = -396051.1931 BOND = 1338.9416 ANGLE = 3628.2817 DIHED = 5352.1441 1-4 NB = 1791.5353 1-4 EEL = 24318.4084 VDWAALS = 52273.2034 EELEC = -484753.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 186612.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318173.3867 EKtot = 78018.1968 EPtot = -396191.5835 BOND = 1417.3531 ANGLE = 3619.3201 DIHED = 5393.2454 1-4 NB = 1796.5525 1-4 EEL = 24284.5148 VDWAALS = 52703.0329 EELEC = -485405.6023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 186613.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318172.5494 EKtot = 77934.7935 EPtot = -396107.3429 BOND = 1436.0785 ANGLE = 3662.1680 DIHED = 5346.2886 1-4 NB = 1785.1962 1-4 EEL = 24279.6306 VDWAALS = 52138.4918 EELEC = -484755.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 186614.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318174.1648 EKtot = 78041.2639 EPtot = -396215.4287 BOND = 1371.7327 ANGLE = 3803.1312 DIHED = 5351.7107 1-4 NB = 1779.3145 1-4 EEL = 24253.2568 VDWAALS = 52735.3746 EELEC = -485509.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 186615.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318173.7552 EKtot = 78247.4608 EPtot = -396421.2159 BOND = 1381.7577 ANGLE = 3722.0905 DIHED = 5358.1163 1-4 NB = 1814.6532 1-4 EEL = 24306.6111 VDWAALS = 52064.7279 EELEC = -485069.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 186616.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318174.0470 EKtot = 77839.2539 EPtot = -396013.3009 BOND = 1387.7306 ANGLE = 3708.4511 DIHED = 5405.7385 1-4 NB = 1798.5891 1-4 EEL = 24317.3230 VDWAALS = 52190.6191 EELEC = -484821.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 186617.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.4959 EKtot = 78075.3530 EPtot = -396248.8489 BOND = 1400.4288 ANGLE = 3756.8634 DIHED = 5353.5914 1-4 NB = 1782.1009 1-4 EEL = 24310.5621 VDWAALS = 52259.8600 EELEC = -485112.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 186618.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318174.5346 EKtot = 77877.0944 EPtot = -396051.6289 BOND = 1402.9418 ANGLE = 3696.4518 DIHED = 5382.9702 1-4 NB = 1811.0629 1-4 EEL = 24272.6762 VDWAALS = 52788.4521 EELEC = -485406.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 186619.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318174.9847 EKtot = 78090.4905 EPtot = -396265.4752 BOND = 1376.0551 ANGLE = 3736.7888 DIHED = 5414.0836 1-4 NB = 1779.7520 1-4 EEL = 24306.3660 VDWAALS = 52523.3361 EELEC = -485401.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 186620.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318172.2121 EKtot = 78101.0845 EPtot = -396273.2967 BOND = 1382.2536 ANGLE = 3655.4124 DIHED = 5378.5282 1-4 NB = 1796.8829 1-4 EEL = 24353.4950 VDWAALS = 52496.9200 EELEC = -485336.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 186621.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.2335 EKtot = 78125.7952 EPtot = -396299.0288 BOND = 1356.8093 ANGLE = 3714.3442 DIHED = 5403.1810 1-4 NB = 1811.1821 1-4 EEL = 24354.6881 VDWAALS = 52628.1360 EELEC = -485567.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 186622.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318174.4344 EKtot = 78093.7035 EPtot = -396268.1378 BOND = 1340.5287 ANGLE = 3698.1730 DIHED = 5404.1450 1-4 NB = 1823.6259 1-4 EEL = 24357.4470 VDWAALS = 52755.6341 EELEC = -485647.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 186623.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318173.5951 EKtot = 77915.8324 EPtot = -396089.4275 BOND = 1310.9606 ANGLE = 3765.2503 DIHED = 5444.5083 1-4 NB = 1778.6987 1-4 EEL = 24217.1197 VDWAALS = 53160.6648 EELEC = -485766.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 186624.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318174.0223 EKtot = 78244.0241 EPtot = -396418.0464 BOND = 1405.1322 ANGLE = 3747.1563 DIHED = 5408.5327 1-4 NB = 1750.7176 1-4 EEL = 24281.2071 VDWAALS = 52222.4127 EELEC = -485233.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 186625.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318172.7093 EKtot = 78014.4900 EPtot = -396187.1993 BOND = 1423.0292 ANGLE = 3713.1686 DIHED = 5418.2778 1-4 NB = 1795.6162 1-4 EEL = 24278.0800 VDWAALS = 52548.1237 EELEC = -485363.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6946E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 186626.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.3598 EKtot = 77917.9389 EPtot = -396090.2987 BOND = 1374.2908 ANGLE = 3633.5496 DIHED = 5380.3003 1-4 NB = 1802.8711 1-4 EEL = 24389.3369 VDWAALS = 52198.0512 EELEC = -484868.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 186627.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318173.6631 EKtot = 78266.7195 EPtot = -396440.3826 BOND = 1380.0458 ANGLE = 3664.5340 DIHED = 5424.2932 1-4 NB = 1801.1379 1-4 EEL = 24347.8706 VDWAALS = 52736.1024 EELEC = -485794.3664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 186628.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318173.3230 EKtot = 77773.9478 EPtot = -395947.2708 BOND = 1401.7550 ANGLE = 3704.1411 DIHED = 5344.8581 1-4 NB = 1776.9886 1-4 EEL = 24352.0100 VDWAALS = 51926.4906 EELEC = -484453.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 186629.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318173.0033 EKtot = 77938.4827 EPtot = -396111.4861 BOND = 1395.3631 ANGLE = 3649.4900 DIHED = 5390.2457 1-4 NB = 1797.5211 1-4 EEL = 24334.2953 VDWAALS = 52360.6392 EELEC = -485039.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 186630.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318173.3907 EKtot = 77961.3000 EPtot = -396134.6907 BOND = 1405.3914 ANGLE = 3723.9957 DIHED = 5392.2634 1-4 NB = 1785.2339 1-4 EEL = 24310.2263 VDWAALS = 51834.6487 EELEC = -484586.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 186631.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318173.2333 EKtot = 78375.5273 EPtot = -396548.7606 BOND = 1378.3774 ANGLE = 3698.3762 DIHED = 5365.5412 1-4 NB = 1808.8399 1-4 EEL = 24341.3376 VDWAALS = 52526.0209 EELEC = -485667.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 186632.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318174.1563 EKtot = 78174.3447 EPtot = -396348.5010 BOND = 1395.5023 ANGLE = 3613.1637 DIHED = 5420.8292 1-4 NB = 1770.1645 1-4 EEL = 24313.3850 VDWAALS = 52554.5491 EELEC = -485416.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 186633.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318173.6023 EKtot = 77924.9053 EPtot = -396098.5077 BOND = 1376.5866 ANGLE = 3652.7774 DIHED = 5413.2849 1-4 NB = 1803.6875 1-4 EEL = 24338.3384 VDWAALS = 52683.1890 EELEC = -485366.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 186634.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318172.1557 EKtot = 78022.0313 EPtot = -396194.1870 BOND = 1389.6563 ANGLE = 3705.3685 DIHED = 5407.6153 1-4 NB = 1798.2229 1-4 EEL = 24344.2968 VDWAALS = 52502.5876 EELEC = -485341.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 186635.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318173.4187 EKtot = 78097.2662 EPtot = -396270.6850 BOND = 1417.2635 ANGLE = 3658.4995 DIHED = 5418.8113 1-4 NB = 1808.1944 1-4 EEL = 24271.3389 VDWAALS = 52319.9123 EELEC = -485164.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 186636.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318173.2794 EKtot = 78142.8962 EPtot = -396316.1756 BOND = 1402.3788 ANGLE = 3702.9499 DIHED = 5373.5299 1-4 NB = 1799.1203 1-4 EEL = 24336.6402 VDWAALS = 52880.1195 EELEC = -485810.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 186637.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318175.4575 EKtot = 78152.9911 EPtot = -396328.4486 BOND = 1385.9573 ANGLE = 3646.7610 DIHED = 5368.4403 1-4 NB = 1792.2645 1-4 EEL = 24320.5649 VDWAALS = 52308.2869 EELEC = -485150.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 186638.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318173.4979 EKtot = 78146.3166 EPtot = -396319.8145 BOND = 1427.6250 ANGLE = 3770.5618 DIHED = 5389.2238 1-4 NB = 1791.7488 1-4 EEL = 24271.9319 VDWAALS = 52442.3787 EELEC = -485413.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 186639.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318172.9988 EKtot = 78164.3503 EPtot = -396337.3491 BOND = 1414.9081 ANGLE = 3737.1518 DIHED = 5393.1714 1-4 NB = 1770.1330 1-4 EEL = 24260.6468 VDWAALS = 52619.6859 EELEC = -485533.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 186640.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -318174.2066 EKtot = 77591.2256 EPtot = -395765.4323 BOND = 1356.6893 ANGLE = 3746.3581 DIHED = 5388.3542 1-4 NB = 1805.8554 1-4 EEL = 24315.8460 VDWAALS = 52631.1925 EELEC = -485009.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 186641.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318174.0524 EKtot = 78345.9405 EPtot = -396519.9929 BOND = 1367.1726 ANGLE = 3775.2257 DIHED = 5399.1515 1-4 NB = 1811.7946 1-4 EEL = 24255.9637 VDWAALS = 52611.4482 EELEC = -485740.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 186642.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318174.1006 EKtot = 78088.1521 EPtot = -396262.2527 BOND = 1388.3760 ANGLE = 3753.1526 DIHED = 5346.9985 1-4 NB = 1785.0628 1-4 EEL = 24291.6285 VDWAALS = 52858.2511 EELEC = -485685.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 186643.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318172.7327 EKtot = 78012.5295 EPtot = -396185.2622 BOND = 1385.2931 ANGLE = 3812.5850 DIHED = 5387.6877 1-4 NB = 1767.0270 1-4 EEL = 24318.6376 VDWAALS = 52571.4885 EELEC = -485427.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 186644.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318173.6202 EKtot = 78098.6435 EPtot = -396272.2637 BOND = 1385.5963 ANGLE = 3698.1132 DIHED = 5394.3542 1-4 NB = 1806.4038 1-4 EEL = 24306.0235 VDWAALS = 52559.1865 EELEC = -485421.9411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 186645.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318173.8218 EKtot = 78228.1722 EPtot = -396401.9940 BOND = 1366.7863 ANGLE = 3726.7305 DIHED = 5425.6930 1-4 NB = 1784.9507 1-4 EEL = 24303.1836 VDWAALS = 52354.1319 EELEC = -485363.4700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 186646.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318174.4826 EKtot = 78357.8212 EPtot = -396532.3038 BOND = 1402.3763 ANGLE = 3707.3351 DIHED = 5418.2232 1-4 NB = 1765.4729 1-4 EEL = 24305.0815 VDWAALS = 52800.4767 EELEC = -485931.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 186647.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318171.4829 EKtot = 77958.4884 EPtot = -396129.9712 BOND = 1386.2615 ANGLE = 3640.5709 DIHED = 5437.5062 1-4 NB = 1806.3561 1-4 EEL = 24311.9526 VDWAALS = 52655.7022 EELEC = -485368.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 186648.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318173.6392 EKtot = 78079.1558 EPtot = -396252.7950 BOND = 1433.9263 ANGLE = 3702.0440 DIHED = 5409.8851 1-4 NB = 1785.0237 1-4 EEL = 24271.3657 VDWAALS = 52537.8752 EELEC = -485392.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 186649.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318171.3621 EKtot = 78032.8698 EPtot = -396204.2318 BOND = 1436.1997 ANGLE = 3680.5445 DIHED = 5395.6262 1-4 NB = 1786.2653 1-4 EEL = 24296.7626 VDWAALS = 52700.2293 EELEC = -485499.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 186650.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318173.1323 EKtot = 77805.7792 EPtot = -395978.9114 BOND = 1402.3435 ANGLE = 3720.2090 DIHED = 5401.4878 1-4 NB = 1779.3329 1-4 EEL = 24236.4523 VDWAALS = 52580.4944 EELEC = -485099.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 186651.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318172.4212 EKtot = 78204.7756 EPtot = -396377.1968 BOND = 1379.2202 ANGLE = 3779.0297 DIHED = 5360.8900 1-4 NB = 1794.2512 1-4 EEL = 24323.8929 VDWAALS = 52521.9968 EELEC = -485536.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 186652.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318173.2654 EKtot = 78099.3246 EPtot = -396272.5900 BOND = 1396.1194 ANGLE = 3718.6901 DIHED = 5402.7648 1-4 NB = 1782.8872 1-4 EEL = 24274.5047 VDWAALS = 52452.5977 EELEC = -485300.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 186653.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318172.9970 EKtot = 78062.8706 EPtot = -396235.8677 BOND = 1426.9747 ANGLE = 3643.2199 DIHED = 5409.6142 1-4 NB = 1762.8015 1-4 EEL = 24298.4807 VDWAALS = 52256.8119 EELEC = -485033.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 186654.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318171.2078 EKtot = 77720.0158 EPtot = -395891.2236 BOND = 1425.3925 ANGLE = 3749.3537 DIHED = 5366.7415 1-4 NB = 1779.7887 1-4 EEL = 24289.3055 VDWAALS = 52174.4157 EELEC = -484676.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 186655.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.1417 EKtot = 78029.5985 EPtot = -396201.7402 BOND = 1403.9295 ANGLE = 3706.0041 DIHED = 5357.2431 1-4 NB = 1799.5837 1-4 EEL = 24286.4810 VDWAALS = 52440.1303 EELEC = -485195.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 186656.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318173.9410 EKtot = 78260.6472 EPtot = -396434.5881 BOND = 1369.5827 ANGLE = 3663.6708 DIHED = 5389.9400 1-4 NB = 1822.7245 1-4 EEL = 24315.4067 VDWAALS = 52654.0843 EELEC = -485649.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 186657.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318173.9820 EKtot = 78140.8174 EPtot = -396314.7994 BOND = 1412.6236 ANGLE = 3693.9483 DIHED = 5358.6334 1-4 NB = 1819.7454 1-4 EEL = 24292.3384 VDWAALS = 52477.4079 EELEC = -485369.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 186658.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318172.1791 EKtot = 78100.7663 EPtot = -396272.9454 BOND = 1359.9151 ANGLE = 3666.5983 DIHED = 5388.0928 1-4 NB = 1785.7192 1-4 EEL = 24353.8614 VDWAALS = 52415.3519 EELEC = -485242.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 186659.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318173.2792 EKtot = 77744.7390 EPtot = -395918.0182 BOND = 1340.9156 ANGLE = 3689.8105 DIHED = 5392.1266 1-4 NB = 1802.7766 1-4 EEL = 24320.9779 VDWAALS = 52443.3611 EELEC = -484907.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 186660.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318173.9111 EKtot = 78043.1221 EPtot = -396217.0332 BOND = 1394.2163 ANGLE = 3736.1094 DIHED = 5380.7413 1-4 NB = 1784.2100 1-4 EEL = 24348.6769 VDWAALS = 52294.5029 EELEC = -485155.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 186661.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318172.3846 EKtot = 77913.9457 EPtot = -396086.3303 BOND = 1365.1185 ANGLE = 3686.5646 DIHED = 5373.4060 1-4 NB = 1758.3024 1-4 EEL = 24310.5179 VDWAALS = 52364.7455 EELEC = -484944.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 186662.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318171.4817 EKtot = 78123.4022 EPtot = -396294.8839 BOND = 1404.1935 ANGLE = 3634.8826 DIHED = 5380.7775 1-4 NB = 1790.4132 1-4 EEL = 24363.5121 VDWAALS = 52506.3449 EELEC = -485375.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 186663.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318172.8811 EKtot = 78084.5660 EPtot = -396257.4472 BOND = 1320.4319 ANGLE = 3763.2767 DIHED = 5365.2894 1-4 NB = 1801.8741 1-4 EEL = 24256.9838 VDWAALS = 52190.6925 EELEC = -484955.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 186664.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318172.2604 EKtot = 78071.8145 EPtot = -396244.0749 BOND = 1406.1052 ANGLE = 3753.4260 DIHED = 5390.5066 1-4 NB = 1796.0644 1-4 EEL = 24338.3203 VDWAALS = 52321.4975 EELEC = -485249.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 186665.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318173.7328 EKtot = 78006.4904 EPtot = -396180.2233 BOND = 1392.8122 ANGLE = 3735.8029 DIHED = 5387.6010 1-4 NB = 1779.0675 1-4 EEL = 24363.1671 VDWAALS = 52597.5173 EELEC = -485436.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 186666.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318172.6420 EKtot = 77887.4279 EPtot = -396060.0699 BOND = 1415.6181 ANGLE = 3733.8083 DIHED = 5401.1412 1-4 NB = 1785.7223 1-4 EEL = 24391.7714 VDWAALS = 52597.1844 EELEC = -485385.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 186667.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318173.7496 EKtot = 78096.5412 EPtot = -396270.2908 BOND = 1390.5768 ANGLE = 3674.6429 DIHED = 5402.9952 1-4 NB = 1818.8792 1-4 EEL = 24351.3516 VDWAALS = 52159.3532 EELEC = -485068.0896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 186668.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318172.9015 EKtot = 78020.2744 EPtot = -396193.1760 BOND = 1418.0068 ANGLE = 3760.0833 DIHED = 5426.0584 1-4 NB = 1799.4047 1-4 EEL = 24323.6651 VDWAALS = 52874.2002 EELEC = -485794.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 186669.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318173.6350 EKtot = 78495.7938 EPtot = -396669.4288 BOND = 1442.4517 ANGLE = 3734.2664 DIHED = 5390.1042 1-4 NB = 1769.6360 1-4 EEL = 24280.7411 VDWAALS = 52211.4859 EELEC = -485498.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 186670.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318172.2147 EKtot = 78160.9395 EPtot = -396333.1542 BOND = 1375.7998 ANGLE = 3740.5114 DIHED = 5335.7352 1-4 NB = 1794.4968 1-4 EEL = 24354.9245 VDWAALS = 53003.4137 EELEC = -485938.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 186671.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318173.8900 EKtot = 78110.6093 EPtot = -396284.4993 BOND = 1373.1725 ANGLE = 3755.0524 DIHED = 5369.2453 1-4 NB = 1788.7366 1-4 EEL = 24362.5053 VDWAALS = 52846.3166 EELEC = -485779.5280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 186672.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318171.6282 EKtot = 77966.4904 EPtot = -396138.1185 BOND = 1403.0487 ANGLE = 3703.6655 DIHED = 5334.4551 1-4 NB = 1791.6186 1-4 EEL = 24360.5888 VDWAALS = 53197.3979 EELEC = -485928.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 186673.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318172.8677 EKtot = 78088.0675 EPtot = -396260.9352 BOND = 1419.4684 ANGLE = 3665.8164 DIHED = 5364.7092 1-4 NB = 1766.0873 1-4 EEL = 24342.4939 VDWAALS = 52000.4072 EELEC = -484819.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 186674.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318172.4724 EKtot = 78283.8637 EPtot = -396456.3361 BOND = 1418.8625 ANGLE = 3738.8690 DIHED = 5392.2327 1-4 NB = 1812.7170 1-4 EEL = 24388.8412 VDWAALS = 52307.0084 EELEC = -485514.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 186675.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318173.7389 EKtot = 77809.8399 EPtot = -395983.5788 BOND = 1374.7051 ANGLE = 3762.8041 DIHED = 5392.6753 1-4 NB = 1776.8388 1-4 EEL = 24336.8731 VDWAALS = 52437.7942 EELEC = -485065.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 186676.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318172.5567 EKtot = 78130.9528 EPtot = -396303.5095 BOND = 1364.5529 ANGLE = 3625.7656 DIHED = 5425.6005 1-4 NB = 1818.5263 1-4 EEL = 24448.1917 VDWAALS = 52567.9616 EELEC = -485554.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 186677.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318171.9345 EKtot = 78076.8576 EPtot = -396248.7920 BOND = 1416.9720 ANGLE = 3739.4883 DIHED = 5402.9210 1-4 NB = 1786.0167 1-4 EEL = 24319.0635 VDWAALS = 52351.1892 EELEC = -485264.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 186678.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318171.8528 EKtot = 77999.0888 EPtot = -396170.9416 BOND = 1426.7289 ANGLE = 3673.9876 DIHED = 5373.1096 1-4 NB = 1768.9363 1-4 EEL = 24334.8613 VDWAALS = 52797.2752 EELEC = -485545.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 186679.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318172.3419 EKtot = 78325.1982 EPtot = -396497.5400 BOND = 1412.8803 ANGLE = 3735.2859 DIHED = 5395.6075 1-4 NB = 1776.9512 1-4 EEL = 24355.7760 VDWAALS = 52698.1049 EELEC = -485872.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 186680.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318172.1168 EKtot = 77809.8405 EPtot = -395981.9573 BOND = 1393.0904 ANGLE = 3671.2257 DIHED = 5386.1096 1-4 NB = 1798.0674 1-4 EEL = 24369.0834 VDWAALS = 52334.6175 EELEC = -484934.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 186681.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318173.0150 EKtot = 78075.8367 EPtot = -396248.8517 BOND = 1362.1072 ANGLE = 3702.3758 DIHED = 5334.7456 1-4 NB = 1787.2776 1-4 EEL = 24360.3002 VDWAALS = 53119.4404 EELEC = -485915.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 186682.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318174.5388 EKtot = 78061.2677 EPtot = -396235.8065 BOND = 1368.7947 ANGLE = 3691.3829 DIHED = 5369.7616 1-4 NB = 1802.2970 1-4 EEL = 24359.9940 VDWAALS = 52112.3223 EELEC = -484940.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2756E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 186683.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318175.3309 EKtot = 78268.3136 EPtot = -396443.6445 BOND = 1316.0375 ANGLE = 3618.3363 DIHED = 5365.1263 1-4 NB = 1850.6858 1-4 EEL = 24455.8366 VDWAALS = 52497.4457 EELEC = -485547.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 186684.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318172.3032 EKtot = 77934.6801 EPtot = -396106.9833 BOND = 1445.5003 ANGLE = 3683.9715 DIHED = 5366.0038 1-4 NB = 1787.0368 1-4 EEL = 24336.3713 VDWAALS = 52187.6092 EELEC = -484913.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 186685.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318173.4651 EKtot = 78166.7507 EPtot = -396340.2158 BOND = 1388.1616 ANGLE = 3737.7861 DIHED = 5383.6608 1-4 NB = 1790.6370 1-4 EEL = 24417.6442 VDWAALS = 52136.6150 EELEC = -485194.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 186686.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318174.7546 EKtot = 77975.2849 EPtot = -396150.0395 BOND = 1405.4185 ANGLE = 3667.3402 DIHED = 5402.3012 1-4 NB = 1825.3024 1-4 EEL = 24413.7789 VDWAALS = 52442.5750 EELEC = -485306.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 186687.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318172.4214 EKtot = 77924.3648 EPtot = -396096.7862 BOND = 1445.3450 ANGLE = 3668.4579 DIHED = 5403.2157 1-4 NB = 1818.8946 1-4 EEL = 24385.0518 VDWAALS = 52180.6785 EELEC = -484998.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 186688.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318173.1180 EKtot = 78190.9689 EPtot = -396364.0868 BOND = 1360.1966 ANGLE = 3747.5008 DIHED = 5367.0376 1-4 NB = 1779.4403 1-4 EEL = 24326.6322 VDWAALS = 52693.1514 EELEC = -485638.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 186689.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318175.0836 EKtot = 78365.5155 EPtot = -396540.5991 BOND = 1382.4782 ANGLE = 3740.9160 DIHED = 5422.9130 1-4 NB = 1794.9261 1-4 EEL = 24385.8413 VDWAALS = 52057.3373 EELEC = -485325.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 186690.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318171.3042 EKtot = 78322.1741 EPtot = -396493.4783 BOND = 1428.1861 ANGLE = 3713.6804 DIHED = 5379.1702 1-4 NB = 1794.7407 1-4 EEL = 24392.5167 VDWAALS = 52240.4159 EELEC = -485442.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 186691.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318172.1139 EKtot = 77965.4689 EPtot = -396137.5829 BOND = 1422.9300 ANGLE = 3703.2026 DIHED = 5409.2029 1-4 NB = 1778.1763 1-4 EEL = 24299.3495 VDWAALS = 52183.3829 EELEC = -484933.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 186692.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318174.1369 EKtot = 78285.5941 EPtot = -396459.7311 BOND = 1371.3942 ANGLE = 3636.1090 DIHED = 5388.6865 1-4 NB = 1786.0480 1-4 EEL = 24287.7925 VDWAALS = 52875.4757 EELEC = -485805.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 186693.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318173.5474 EKtot = 78048.7612 EPtot = -396222.3087 BOND = 1431.0909 ANGLE = 3660.9689 DIHED = 5321.6074 1-4 NB = 1764.5243 1-4 EEL = 24297.1535 VDWAALS = 52165.8697 EELEC = -484863.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 186694.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318174.0694 EKtot = 78004.6241 EPtot = -396178.6935 BOND = 1426.7080 ANGLE = 3520.7992 DIHED = 5412.4689 1-4 NB = 1802.7005 1-4 EEL = 24331.6096 VDWAALS = 52455.8845 EELEC = -485128.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 186695.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318173.0260 EKtot = 78069.3527 EPtot = -396242.3787 BOND = 1384.8775 ANGLE = 3646.7616 DIHED = 5373.7104 1-4 NB = 1773.9112 1-4 EEL = 24355.8034 VDWAALS = 52767.2235 EELEC = -485544.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 186696.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318171.8501 EKtot = 77924.8315 EPtot = -396096.6816 BOND = 1375.1408 ANGLE = 3740.2997 DIHED = 5350.3721 1-4 NB = 1794.8179 1-4 EEL = 24369.6940 VDWAALS = 53128.4420 EELEC = -485855.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 186697.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318173.6168 EKtot = 77877.0796 EPtot = -396050.6964 BOND = 1362.3698 ANGLE = 3801.3227 DIHED = 5382.4693 1-4 NB = 1786.0623 1-4 EEL = 24327.9849 VDWAALS = 52515.2311 EELEC = -485226.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 186698.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318173.4962 EKtot = 78104.6017 EPtot = -396278.0980 BOND = 1391.7152 ANGLE = 3712.0502 DIHED = 5364.1986 1-4 NB = 1785.8412 1-4 EEL = 24369.8395 VDWAALS = 52349.6307 EELEC = -485251.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 186699.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318173.0961 EKtot = 78121.6745 EPtot = -396294.7707 BOND = 1383.4763 ANGLE = 3672.6048 DIHED = 5330.7376 1-4 NB = 1803.2576 1-4 EEL = 24394.3511 VDWAALS = 52021.9476 EELEC = -484901.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 186700.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318173.2183 EKtot = 78003.2007 EPtot = -396176.4190 BOND = 1355.4196 ANGLE = 3716.9135 DIHED = 5368.0771 1-4 NB = 1832.1009 1-4 EEL = 24315.8356 VDWAALS = 53167.4257 EELEC = -485932.1915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 186701.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318173.9030 EKtot = 77917.9641 EPtot = -396091.8672 BOND = 1430.0141 ANGLE = 3675.7805 DIHED = 5374.6596 1-4 NB = 1784.8720 1-4 EEL = 24387.8971 VDWAALS = 52398.6919 EELEC = -485143.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 186702.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318173.5664 EKtot = 78161.8072 EPtot = -396335.3736 BOND = 1347.0367 ANGLE = 3665.3515 DIHED = 5358.4313 1-4 NB = 1788.7295 1-4 EEL = 24326.1940 VDWAALS = 52589.1669 EELEC = -485410.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 186703.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.4920 EKtot = 78007.7937 EPtot = -396181.2857 BOND = 1338.5052 ANGLE = 3627.7058 DIHED = 5346.8126 1-4 NB = 1827.7392 1-4 EEL = 24458.7972 VDWAALS = 52119.3296 EELEC = -484900.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 186704.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318171.8760 EKtot = 77873.6154 EPtot = -396045.4914 BOND = 1401.4893 ANGLE = 3719.3025 DIHED = 5374.0409 1-4 NB = 1766.6006 1-4 EEL = 24338.3792 VDWAALS = 52198.1461 EELEC = -484843.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 186705.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318173.3639 EKtot = 78009.5495 EPtot = -396182.9134 BOND = 1391.8464 ANGLE = 3660.2365 DIHED = 5325.8266 1-4 NB = 1811.2872 1-4 EEL = 24387.2817 VDWAALS = 52609.4523 EELEC = -485368.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 186706.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318171.9819 EKtot = 78211.8148 EPtot = -396383.7967 BOND = 1404.5741 ANGLE = 3725.1869 DIHED = 5387.0365 1-4 NB = 1764.3281 1-4 EEL = 24264.0641 VDWAALS = 52762.4836 EELEC = -485691.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 186707.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318171.6966 EKtot = 77725.6061 EPtot = -395897.3027 BOND = 1405.3851 ANGLE = 3655.2664 DIHED = 5387.5925 1-4 NB = 1786.2939 1-4 EEL = 24371.9009 VDWAALS = 51975.5457 EELEC = -484479.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 186708.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318173.1879 EKtot = 77947.5790 EPtot = -396120.7669 BOND = 1353.9263 ANGLE = 3700.7249 DIHED = 5390.3280 1-4 NB = 1785.6325 1-4 EEL = 24329.9620 VDWAALS = 52512.3815 EELEC = -485193.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 186709.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318173.9615 EKtot = 78059.8252 EPtot = -396233.7867 BOND = 1390.6542 ANGLE = 3729.7191 DIHED = 5379.9479 1-4 NB = 1781.1930 1-4 EEL = 24327.0346 VDWAALS = 52231.5688 EELEC = -485073.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 186710.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318173.0837 EKtot = 78248.1296 EPtot = -396421.2134 BOND = 1392.7789 ANGLE = 3660.5284 DIHED = 5373.9631 1-4 NB = 1793.2590 1-4 EEL = 24351.1353 VDWAALS = 52731.1551 EELEC = -485724.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 186711.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318172.9792 EKtot = 77882.1485 EPtot = -396055.1277 BOND = 1359.7285 ANGLE = 3701.4549 DIHED = 5403.5432 1-4 NB = 1791.7288 1-4 EEL = 24344.1347 VDWAALS = 52415.3665 EELEC = -485071.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 186712.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318175.2668 EKtot = 77842.0858 EPtot = -396017.3526 BOND = 1416.6591 ANGLE = 3660.8233 DIHED = 5405.5751 1-4 NB = 1820.1465 1-4 EEL = 24441.8323 VDWAALS = 52677.5810 EELEC = -485439.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 186713.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318174.0863 EKtot = 78366.6042 EPtot = -396540.6905 BOND = 1392.8962 ANGLE = 3743.8572 DIHED = 5380.3440 1-4 NB = 1739.2671 1-4 EEL = 24309.6173 VDWAALS = 53167.0199 EELEC = -486273.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 186714.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318173.7861 EKtot = 78033.2018 EPtot = -396206.9878 BOND = 1362.5243 ANGLE = 3706.7093 DIHED = 5378.9045 1-4 NB = 1790.9658 1-4 EEL = 24332.9334 VDWAALS = 51646.1111 EELEC = -484425.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 186715.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318174.6806 EKtot = 78393.5390 EPtot = -396568.2195 BOND = 1389.5450 ANGLE = 3687.2910 DIHED = 5418.3236 1-4 NB = 1805.2247 1-4 EEL = 24388.4995 VDWAALS = 52428.0476 EELEC = -485685.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 186716.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318173.4225 EKtot = 77956.4405 EPtot = -396129.8631 BOND = 1405.3058 ANGLE = 3641.0796 DIHED = 5444.6411 1-4 NB = 1805.5070 1-4 EEL = 24336.6947 VDWAALS = 52019.5862 EELEC = -484782.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 186717.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318172.6360 EKtot = 77973.5475 EPtot = -396146.1835 BOND = 1420.8263 ANGLE = 3731.6814 DIHED = 5395.2291 1-4 NB = 1792.8019 1-4 EEL = 24385.8088 VDWAALS = 52153.6657 EELEC = -485026.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 186718.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.3411 EKtot = 78158.3108 EPtot = -396331.6519 BOND = 1340.2126 ANGLE = 3730.5053 DIHED = 5389.4539 1-4 NB = 1778.2127 1-4 EEL = 24363.3036 VDWAALS = 51827.7174 EELEC = -484761.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 186719.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318173.3314 EKtot = 78244.2440 EPtot = -396417.5753 BOND = 1317.7008 ANGLE = 3676.6284 DIHED = 5375.1996 1-4 NB = 1831.6939 1-4 EEL = 24396.7199 VDWAALS = 52619.1666 EELEC = -485634.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 186720.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318174.0140 EKtot = 78258.5987 EPtot = -396432.6127 BOND = 1410.5684 ANGLE = 3654.9496 DIHED = 5385.6327 1-4 NB = 1788.3992 1-4 EEL = 24382.8877 VDWAALS = 52318.7780 EELEC = -485373.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 186721.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318172.9205 EKtot = 78188.2058 EPtot = -396361.1263 BOND = 1407.8245 ANGLE = 3645.6259 DIHED = 5418.2466 1-4 NB = 1805.8691 1-4 EEL = 24361.2474 VDWAALS = 52437.2690 EELEC = -485437.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 186722.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318173.4670 EKtot = 78216.4861 EPtot = -396389.9531 BOND = 1415.3951 ANGLE = 3685.9873 DIHED = 5393.6335 1-4 NB = 1789.6777 1-4 EEL = 24359.7922 VDWAALS = 52530.9780 EELEC = -485565.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 186723.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318174.2335 EKtot = 78179.8370 EPtot = -396354.0705 BOND = 1383.4109 ANGLE = 3682.0908 DIHED = 5365.3466 1-4 NB = 1804.3444 1-4 EEL = 24349.4663 VDWAALS = 52237.4824 EELEC = -485176.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 186724.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318174.6576 EKtot = 78105.6926 EPtot = -396280.3503 BOND = 1371.6476 ANGLE = 3646.7805 DIHED = 5386.1795 1-4 NB = 1783.7486 1-4 EEL = 24366.5070 VDWAALS = 52420.4238 EELEC = -485255.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9487E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 186725.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318173.2840 EKtot = 78190.1970 EPtot = -396363.4810 BOND = 1434.5023 ANGLE = 3643.5748 DIHED = 5448.8366 1-4 NB = 1800.6867 1-4 EEL = 24368.7254 VDWAALS = 51904.4208 EELEC = -484964.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 186726.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318172.9159 EKtot = 78158.1014 EPtot = -396331.0173 BOND = 1361.6053 ANGLE = 3671.3856 DIHED = 5380.2304 1-4 NB = 1789.4954 1-4 EEL = 24380.9096 VDWAALS = 51818.0045 EELEC = -484732.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6838E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 186727.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318172.8952 EKtot = 77943.5717 EPtot = -396116.4668 BOND = 1417.3532 ANGLE = 3623.4488 DIHED = 5384.3053 1-4 NB = 1757.4442 1-4 EEL = 24291.4971 VDWAALS = 52420.1692 EELEC = -485010.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 186728.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318172.6796 EKtot = 78109.1256 EPtot = -396281.8052 BOND = 1360.5038 ANGLE = 3767.8280 DIHED = 5385.4092 1-4 NB = 1789.9823 1-4 EEL = 24298.5955 VDWAALS = 52517.5859 EELEC = -485401.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 186729.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318173.1175 EKtot = 78017.4384 EPtot = -396190.5559 BOND = 1343.7604 ANGLE = 3680.0361 DIHED = 5373.9399 1-4 NB = 1789.2451 1-4 EEL = 24359.8500 VDWAALS = 52080.0653 EELEC = -484817.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 186730.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318172.3679 EKtot = 78164.8394 EPtot = -396337.2073 BOND = 1391.4988 ANGLE = 3652.4466 DIHED = 5403.3632 1-4 NB = 1832.3174 1-4 EEL = 24314.2275 VDWAALS = 52742.2981 EELEC = -485673.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 186731.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318173.5929 EKtot = 78170.5819 EPtot = -396344.1748 BOND = 1327.8643 ANGLE = 3700.2605 DIHED = 5429.1002 1-4 NB = 1809.2311 1-4 EEL = 24378.2702 VDWAALS = 52575.0745 EELEC = -485563.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 186732.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318171.0010 EKtot = 78277.1702 EPtot = -396448.1712 BOND = 1364.6295 ANGLE = 3692.9951 DIHED = 5371.3201 1-4 NB = 1797.2797 1-4 EEL = 24314.4466 VDWAALS = 52492.0433 EELEC = -485480.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 186733.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318173.1207 EKtot = 78231.2160 EPtot = -396404.3366 BOND = 1416.2071 ANGLE = 3684.7129 DIHED = 5367.2025 1-4 NB = 1777.2800 1-4 EEL = 24286.7257 VDWAALS = 52574.4768 EELEC = -485510.9417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 186734.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318172.4228 EKtot = 77873.5010 EPtot = -396045.9238 BOND = 1397.1551 ANGLE = 3622.0653 DIHED = 5362.3979 1-4 NB = 1797.7364 1-4 EEL = 24351.2550 VDWAALS = 52241.1547 EELEC = -484817.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 186735.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318173.1243 EKtot = 78141.7611 EPtot = -396314.8854 BOND = 1417.2752 ANGLE = 3643.5344 DIHED = 5404.6884 1-4 NB = 1757.4870 1-4 EEL = 24311.9993 VDWAALS = 52373.4090 EELEC = -485223.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 186736.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318173.9091 EKtot = 78165.2610 EPtot = -396339.1700 BOND = 1356.4649 ANGLE = 3748.1030 DIHED = 5350.5397 1-4 NB = 1770.4538 1-4 EEL = 24263.7747 VDWAALS = 52452.0958 EELEC = -485280.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 186737.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318172.8238 EKtot = 77999.8413 EPtot = -396172.6651 BOND = 1398.5293 ANGLE = 3730.2966 DIHED = 5399.2364 1-4 NB = 1781.5634 1-4 EEL = 24265.9332 VDWAALS = 52158.7690 EELEC = -484906.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 186738.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318172.0235 EKtot = 77911.5328 EPtot = -396083.5564 BOND = 1379.7690 ANGLE = 3627.0796 DIHED = 5355.0349 1-4 NB = 1783.6762 1-4 EEL = 24319.5602 VDWAALS = 52472.3012 EELEC = -485020.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 186739.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318173.8826 EKtot = 78091.1526 EPtot = -396265.0352 BOND = 1337.5801 ANGLE = 3689.3754 DIHED = 5374.7121 1-4 NB = 1802.6006 1-4 EEL = 24358.3537 VDWAALS = 52745.8518 EELEC = -485573.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 186740.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318172.1781 EKtot = 77987.7009 EPtot = -396159.8790 BOND = 1427.7647 ANGLE = 3659.7719 DIHED = 5372.3948 1-4 NB = 1778.2106 1-4 EEL = 24249.4341 VDWAALS = 52735.7517 EELEC = -485383.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 186741.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318174.3429 EKtot = 77867.3325 EPtot = -396041.6754 BOND = 1393.3033 ANGLE = 3681.6558 DIHED = 5362.0743 1-4 NB = 1772.9989 1-4 EEL = 24280.5968 VDWAALS = 52658.8265 EELEC = -485191.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 186742.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318172.9372 EKtot = 78109.7912 EPtot = -396282.7284 BOND = 1353.9314 ANGLE = 3760.1173 DIHED = 5379.0475 1-4 NB = 1770.3250 1-4 EEL = 24234.9249 VDWAALS = 52544.0060 EELEC = -485325.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 186743.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318172.6493 EKtot = 78133.2964 EPtot = -396305.9457 BOND = 1367.3586 ANGLE = 3644.1557 DIHED = 5377.7735 1-4 NB = 1789.2433 1-4 EEL = 24314.4383 VDWAALS = 52436.9164 EELEC = -485235.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 186744.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318172.3283 EKtot = 78211.9099 EPtot = -396384.2382 BOND = 1396.5948 ANGLE = 3689.2021 DIHED = 5365.7150 1-4 NB = 1787.3200 1-4 EEL = 24352.1183 VDWAALS = 52269.3795 EELEC = -485244.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 186745.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318171.7774 EKtot = 77941.8341 EPtot = -396113.6115 BOND = 1380.6947 ANGLE = 3720.2536 DIHED = 5335.8688 1-4 NB = 1772.4744 1-4 EEL = 24297.6474 VDWAALS = 52688.5082 EELEC = -485309.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 186746.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318173.2081 EKtot = 77932.6178 EPtot = -396105.8258 BOND = 1351.9038 ANGLE = 3722.4791 DIHED = 5367.0873 1-4 NB = 1781.4921 1-4 EEL = 24274.3768 VDWAALS = 52277.1775 EELEC = -484880.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 186747.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318172.5096 EKtot = 77985.2434 EPtot = -396157.7531 BOND = 1408.0726 ANGLE = 3735.0948 DIHED = 5371.0326 1-4 NB = 1799.2695 1-4 EEL = 24335.3468 VDWAALS = 52214.7909 EELEC = -485021.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 186748.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318174.5003 EKtot = 78276.4567 EPtot = -396450.9571 BOND = 1372.7959 ANGLE = 3709.6285 DIHED = 5402.1254 1-4 NB = 1783.5447 1-4 EEL = 24374.4384 VDWAALS = 52516.6564 EELEC = -485610.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 186749.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318175.3699 EKtot = 78451.6794 EPtot = -396627.0493 BOND = 1376.4856 ANGLE = 3672.7692 DIHED = 5355.6247 1-4 NB = 1768.9985 1-4 EEL = 24305.3339 VDWAALS = 52348.9263 EELEC = -485455.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 186750.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318173.0516 EKtot = 78053.5783 EPtot = -396226.6299 BOND = 1395.9937 ANGLE = 3704.6891 DIHED = 5355.5369 1-4 NB = 1776.6315 1-4 EEL = 24294.2197 VDWAALS = 52611.2075 EELEC = -485364.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 186751.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318172.6930 EKtot = 78140.4240 EPtot = -396313.1169 BOND = 1397.1294 ANGLE = 3689.9515 DIHED = 5368.6126 1-4 NB = 1762.2748 1-4 EEL = 24317.1985 VDWAALS = 52336.4923 EELEC = -485184.7759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 186752.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318173.0741 EKtot = 77927.5936 EPtot = -396100.6677 BOND = 1332.9415 ANGLE = 3686.3232 DIHED = 5408.3025 1-4 NB = 1810.9519 1-4 EEL = 24311.7262 VDWAALS = 52407.6371 EELEC = -485058.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 186753.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318172.1720 EKtot = 78112.0746 EPtot = -396284.2467 BOND = 1360.6418 ANGLE = 3753.1890 DIHED = 5377.4562 1-4 NB = 1807.4698 1-4 EEL = 24323.5075 VDWAALS = 51919.8560 EELEC = -484826.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 186754.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318173.3483 EKtot = 77825.6900 EPtot = -395999.0382 BOND = 1393.9203 ANGLE = 3695.9906 DIHED = 5414.2329 1-4 NB = 1806.2776 1-4 EEL = 24311.2141 VDWAALS = 52642.2688 EELEC = -485262.9424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 186755.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318173.5819 EKtot = 78288.7340 EPtot = -396462.3159 BOND = 1346.0899 ANGLE = 3741.2770 DIHED = 5385.6088 1-4 NB = 1790.2571 1-4 EEL = 24323.6733 VDWAALS = 51842.3066 EELEC = -484891.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 186756.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318173.4257 EKtot = 78186.0400 EPtot = -396359.4657 BOND = 1402.1925 ANGLE = 3738.1543 DIHED = 5336.9664 1-4 NB = 1794.0112 1-4 EEL = 24345.2002 VDWAALS = 52725.3117 EELEC = -485701.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 186757.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318172.3865 EKtot = 78262.9039 EPtot = -396435.2904 BOND = 1338.5580 ANGLE = 3728.5412 DIHED = 5383.9413 1-4 NB = 1815.4425 1-4 EEL = 24333.9443 VDWAALS = 52382.5491 EELEC = -485418.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 186758.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318173.4320 EKtot = 78352.9135 EPtot = -396526.3455 BOND = 1402.9158 ANGLE = 3671.6859 DIHED = 5339.5550 1-4 NB = 1807.6722 1-4 EEL = 24274.8287 VDWAALS = 53157.6920 EELEC = -486180.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 186759.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318172.2939 EKtot = 78030.0261 EPtot = -396202.3200 BOND = 1402.3151 ANGLE = 3691.5712 DIHED = 5372.8734 1-4 NB = 1810.2296 1-4 EEL = 24335.1801 VDWAALS = 52319.0589 EELEC = -485133.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 186760.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318173.4712 EKtot = 78202.0834 EPtot = -396375.5546 BOND = 1423.0657 ANGLE = 3738.3193 DIHED = 5356.0372 1-4 NB = 1762.1964 1-4 EEL = 24312.0264 VDWAALS = 52895.3294 EELEC = -485862.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 186761.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318173.4064 EKtot = 78241.7770 EPtot = -396415.1834 BOND = 1373.8522 ANGLE = 3806.1668 DIHED = 5350.9808 1-4 NB = 1795.1765 1-4 EEL = 24275.1758 VDWAALS = 52505.3357 EELEC = -485521.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 186762.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318172.5006 EKtot = 78285.4988 EPtot = -396457.9994 BOND = 1375.3983 ANGLE = 3812.8934 DIHED = 5365.6639 1-4 NB = 1766.0846 1-4 EEL = 24350.2466 VDWAALS = 52808.2172 EELEC = -485936.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 186763.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318174.2036 EKtot = 77713.5964 EPtot = -395887.8001 BOND = 1376.5238 ANGLE = 3740.2758 DIHED = 5398.3185 1-4 NB = 1803.4139 1-4 EEL = 24339.7643 VDWAALS = 52728.5770 EELEC = -485274.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 186764.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318174.0391 EKtot = 77918.8214 EPtot = -396092.8605 BOND = 1445.0816 ANGLE = 3677.2567 DIHED = 5355.0493 1-4 NB = 1766.2220 1-4 EEL = 24344.8953 VDWAALS = 52827.0519 EELEC = -485508.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 186765.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.0405 EKtot = 78086.3107 EPtot = -396259.3511 BOND = 1404.6901 ANGLE = 3738.9993 DIHED = 5369.1814 1-4 NB = 1802.3636 1-4 EEL = 24393.4522 VDWAALS = 52534.3185 EELEC = -485502.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 186766.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318172.4617 EKtot = 78055.6012 EPtot = -396228.0629 BOND = 1432.3258 ANGLE = 3722.5182 DIHED = 5389.9581 1-4 NB = 1746.3798 1-4 EEL = 24236.2355 VDWAALS = 52846.5075 EELEC = -485601.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 186767.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318172.6463 EKtot = 78189.8881 EPtot = -396362.5344 BOND = 1409.9584 ANGLE = 3749.2553 DIHED = 5346.3236 1-4 NB = 1738.1067 1-4 EEL = 24319.0305 VDWAALS = 51809.2502 EELEC = -484734.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 186768.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318171.5735 EKtot = 78195.7576 EPtot = -396367.3312 BOND = 1432.4334 ANGLE = 3812.6560 DIHED = 5369.4031 1-4 NB = 1763.1626 1-4 EEL = 24328.2264 VDWAALS = 52586.6753 EELEC = -485659.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 186769.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318171.8628 EKtot = 77855.8222 EPtot = -396027.6849 BOND = 1421.9039 ANGLE = 3715.5297 DIHED = 5336.9388 1-4 NB = 1797.1288 1-4 EEL = 24327.4891 VDWAALS = 52777.4143 EELEC = -485404.0896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 186770.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318172.1759 EKtot = 77854.2915 EPtot = -396026.4674 BOND = 1418.8931 ANGLE = 3682.9097 DIHED = 5357.7414 1-4 NB = 1777.9961 1-4 EEL = 24272.5249 VDWAALS = 52262.5435 EELEC = -484799.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 186771.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318172.7423 EKtot = 78208.2695 EPtot = -396381.0119 BOND = 1414.4338 ANGLE = 3717.2582 DIHED = 5398.1318 1-4 NB = 1777.8410 1-4 EEL = 24265.9071 VDWAALS = 52390.0659 EELEC = -485344.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3832E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 186772.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318172.7610 EKtot = 78035.5912 EPtot = -396208.3521 BOND = 1454.7385 ANGLE = 3720.8049 DIHED = 5377.1306 1-4 NB = 1826.9430 1-4 EEL = 24370.1366 VDWAALS = 52202.2938 EELEC = -485160.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 186773.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318174.0227 EKtot = 77873.3542 EPtot = -396047.3769 BOND = 1409.7455 ANGLE = 3659.1063 DIHED = 5401.7750 1-4 NB = 1789.3746 1-4 EEL = 24299.4853 VDWAALS = 52493.4030 EELEC = -485100.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 186774.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318171.8619 EKtot = 78244.7101 EPtot = -396416.5720 BOND = 1455.6085 ANGLE = 3681.5438 DIHED = 5376.9231 1-4 NB = 1778.4655 1-4 EEL = 24312.7031 VDWAALS = 51558.4290 EELEC = -484580.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 186775.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318174.6341 EKtot = 78223.1914 EPtot = -396397.8255 BOND = 1361.0353 ANGLE = 3715.2163 DIHED = 5407.0982 1-4 NB = 1796.8961 1-4 EEL = 24284.0170 VDWAALS = 52735.4499 EELEC = -485697.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9998E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 186776.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.0297 EKtot = 78088.4264 EPtot = -396261.4561 BOND = 1396.7967 ANGLE = 3693.8618 DIHED = 5396.2657 1-4 NB = 1777.7705 1-4 EEL = 24320.3346 VDWAALS = 51934.7273 EELEC = -484781.2127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 186777.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318174.0442 EKtot = 78083.1452 EPtot = -396257.1894 BOND = 1420.0871 ANGLE = 3677.7511 DIHED = 5384.8086 1-4 NB = 1806.6816 1-4 EEL = 24278.4860 VDWAALS = 52310.3987 EELEC = -485135.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 186778.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318171.8240 EKtot = 77970.2242 EPtot = -396142.0482 BOND = 1402.9808 ANGLE = 3778.8626 DIHED = 5364.3884 1-4 NB = 1790.0868 1-4 EEL = 24319.7831 VDWAALS = 52519.2265 EELEC = -485317.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 186779.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318170.3106 EKtot = 77961.6664 EPtot = -396131.9770 BOND = 1474.0537 ANGLE = 3761.7053 DIHED = 5388.7564 1-4 NB = 1785.3352 1-4 EEL = 24210.0103 VDWAALS = 52453.7351 EELEC = -485205.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 186780.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318171.8892 EKtot = 78115.0261 EPtot = -396286.9152 BOND = 1375.0945 ANGLE = 3729.4250 DIHED = 5354.6755 1-4 NB = 1816.9874 1-4 EEL = 24246.6519 VDWAALS = 52372.1868 EELEC = -485181.9364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 186781.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318173.1603 EKtot = 78027.1632 EPtot = -396200.3235 BOND = 1388.5854 ANGLE = 3728.4772 DIHED = 5411.4916 1-4 NB = 1794.5413 1-4 EEL = 24307.9320 VDWAALS = 52645.8360 EELEC = -485477.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 186782.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318173.6981 EKtot = 78225.0508 EPtot = -396398.7489 BOND = 1433.2154 ANGLE = 3699.8977 DIHED = 5400.0194 1-4 NB = 1811.8415 1-4 EEL = 24234.8312 VDWAALS = 52509.8847 EELEC = -485488.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 186783.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318173.6429 EKtot = 78136.4473 EPtot = -396310.0902 BOND = 1371.5942 ANGLE = 3735.0528 DIHED = 5374.2528 1-4 NB = 1780.9455 1-4 EEL = 24297.9204 VDWAALS = 52240.7238 EELEC = -485110.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 186784.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318172.0128 EKtot = 77893.1210 EPtot = -396065.1337 BOND = 1374.8039 ANGLE = 3714.1232 DIHED = 5353.3738 1-4 NB = 1789.7839 1-4 EEL = 24321.2751 VDWAALS = 52115.0939 EELEC = -484733.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 186785.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318173.3036 EKtot = 77961.5357 EPtot = -396134.8393 BOND = 1393.3640 ANGLE = 3642.8561 DIHED = 5345.8711 1-4 NB = 1762.3433 1-4 EEL = 24332.8287 VDWAALS = 52761.5272 EELEC = -485373.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 186786.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318171.9679 EKtot = 77840.5843 EPtot = -396012.5522 BOND = 1432.0549 ANGLE = 3720.2717 DIHED = 5382.5706 1-4 NB = 1767.2641 1-4 EEL = 24344.5030 VDWAALS = 52092.7366 EELEC = -484751.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 186787.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318173.1565 EKtot = 78211.0820 EPtot = -396384.2385 BOND = 1322.7391 ANGLE = 3720.9899 DIHED = 5369.8595 1-4 NB = 1794.5659 1-4 EEL = 24344.0307 VDWAALS = 52428.9649 EELEC = -485365.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 186788.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318173.8610 EKtot = 78316.5131 EPtot = -396490.3741 BOND = 1376.5869 ANGLE = 3701.0679 DIHED = 5383.7581 1-4 NB = 1796.5771 1-4 EEL = 24364.8399 VDWAALS = 52081.6223 EELEC = -485194.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 186789.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318172.8923 EKtot = 78116.2853 EPtot = -396289.1776 BOND = 1480.9747 ANGLE = 3684.6494 DIHED = 5395.4985 1-4 NB = 1844.8199 1-4 EEL = 24361.5341 VDWAALS = 52210.8407 EELEC = -485267.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 186790.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318173.3210 EKtot = 78125.9823 EPtot = -396299.3033 BOND = 1408.2942 ANGLE = 3665.8087 DIHED = 5397.7552 1-4 NB = 1766.0395 1-4 EEL = 24311.5904 VDWAALS = 52476.4009 EELEC = -485325.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 186791.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318173.9486 EKtot = 78087.1648 EPtot = -396261.1134 BOND = 1390.7660 ANGLE = 3704.1980 DIHED = 5426.8231 1-4 NB = 1800.0330 1-4 EEL = 24259.3845 VDWAALS = 52396.8124 EELEC = -485239.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 186792.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318176.0522 EKtot = 78384.5605 EPtot = -396560.6126 BOND = 1388.4145 ANGLE = 3685.8307 DIHED = 5393.3486 1-4 NB = 1820.3987 1-4 EEL = 24275.0116 VDWAALS = 52613.2849 EELEC = -485736.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 186793.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318172.6336 EKtot = 77918.6069 EPtot = -396091.2405 BOND = 1408.6829 ANGLE = 3739.8973 DIHED = 5383.2591 1-4 NB = 1755.5812 1-4 EEL = 24228.0134 VDWAALS = 52992.9340 EELEC = -485599.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 186794.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318172.4686 EKtot = 77840.4603 EPtot = -396012.9290 BOND = 1406.3573 ANGLE = 3735.8171 DIHED = 5406.9944 1-4 NB = 1784.6610 1-4 EEL = 24282.9249 VDWAALS = 51969.3891 EELEC = -484599.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 186795.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318170.5798 EKtot = 78152.1437 EPtot = -396322.7236 BOND = 1421.5446 ANGLE = 3733.2299 DIHED = 5401.8982 1-4 NB = 1773.0123 1-4 EEL = 24294.7669 VDWAALS = 52729.1288 EELEC = -485676.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 186796.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318172.8110 EKtot = 78066.3025 EPtot = -396239.1135 BOND = 1387.9449 ANGLE = 3689.8287 DIHED = 5371.6530 1-4 NB = 1767.6725 1-4 EEL = 24307.8595 VDWAALS = 52731.3666 EELEC = -485495.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5963E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 186797.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318173.0124 EKtot = 78069.9822 EPtot = -396242.9946 BOND = 1474.2419 ANGLE = 3641.2405 DIHED = 5324.0506 1-4 NB = 1767.6931 1-4 EEL = 24361.0172 VDWAALS = 52574.7488 EELEC = -485385.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 186798.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318173.4125 EKtot = 78158.2294 EPtot = -396331.6419 BOND = 1349.5533 ANGLE = 3706.0552 DIHED = 5409.7093 1-4 NB = 1806.5077 1-4 EEL = 24367.1444 VDWAALS = 52376.0630 EELEC = -485346.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 186799.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318172.1339 EKtot = 78180.2425 EPtot = -396352.3763 BOND = 1387.2490 ANGLE = 3653.1834 DIHED = 5371.7271 1-4 NB = 1800.5407 1-4 EEL = 24436.9869 VDWAALS = 52208.1227 EELEC = -485210.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 186800.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318173.0804 EKtot = 78196.7234 EPtot = -396369.8038 BOND = 1401.4288 ANGLE = 3626.5055 DIHED = 5407.4511 1-4 NB = 1768.7573 1-4 EEL = 24346.1805 VDWAALS = 52847.2837 EELEC = -485767.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-06 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 186800.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318173.2478 EKtot = 78089.3261 EPtot = -396262.5739 BOND = 1393.0046 ANGLE = 3699.5245 DIHED = 5383.4745 1-4 NB = 1787.3874 1-4 EEL = 24324.9366 VDWAALS = 52449.3932 EELEC = -485300.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7822E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 186800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 0.9625 EKtot = 167.3926 EPtot = 167.6903 BOND = 29.8207 ANGLE = 44.4997 DIHED = 25.0593 1-4 NB = 19.1759 1-4 EEL = 44.4780 VDWAALS = 305.1902 EELEC = 372.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0493 Ewald error estimate: 0.4447E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8973.88 30.38 | Nonbond 19811.25 67.08 | Bond 4.13 0.01 | Angle 29.65 0.10 | Dihedral 121.35 0.41 | Shake 168.33 0.57 | RunMD 424.94 1.44 | Other 1.19 0.00 | ------------------------------ | Total 29534.73 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.12 3.03 | Build List 919.88 3.11 | --------------------------------- | Total 1816.00 6.15 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11383.94 38.54 | Exclude Masked 258.73 0.88 | Other 1234.69 4.18 | --------------------------------- | Total 12877.36 43.60 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 342.98 1.16 | Grid Charges 275.63 0.93 | Scalar Sum 1304.78 4.42 | Gradient Sum 459.13 1.55 | FFT 2679.31 9.07 | --------------------------------- | Total 5061.82 17.14 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.69 0.16 | Image Reassign 8.82 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 55.56 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31083.18 seconds | Master Total CPU time: 31084.18 seconds 8.63 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31189 seconds | Master Total wall time: 31190 seconds 8.66 hours