------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/23/2008 at 04:38:59 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod261.out | INPCRD: 123_1SVT_chainA_apo_prod260.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod261.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod261.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 =256800.000 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) = 256801.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318112.5123 EKtot = 78186.9999 EPtot = -396299.5122 BOND = 1387.3164 ANGLE = 3693.7841 DIHED = 5383.5024 1-4 NB = 1777.0683 1-4 EEL = 24350.6860 VDWAALS = 52698.8319 EELEC = -485590.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 256802.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318112.5311 EKtot = 78284.1331 EPtot = -396396.6642 BOND = 1421.1905 ANGLE = 3678.2224 DIHED = 5358.0558 1-4 NB = 1783.7209 1-4 EEL = 24385.9194 VDWAALS = 52992.9732 EELEC = -486016.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 256803.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318111.6271 EKtot = 77823.9138 EPtot = -395935.5408 BOND = 1380.1582 ANGLE = 3675.0114 DIHED = 5363.4308 1-4 NB = 1804.7374 1-4 EEL = 24419.4062 VDWAALS = 52104.2561 EELEC = -484682.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 256804.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318110.9599 EKtot = 78272.7910 EPtot = -396383.7509 BOND = 1396.0773 ANGLE = 3720.4580 DIHED = 5359.0174 1-4 NB = 1793.7591 1-4 EEL = 24362.6275 VDWAALS = 52461.4471 EELEC = -485477.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 256805.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.9425 EKtot = 78040.0949 EPtot = -396151.0374 BOND = 1372.1061 ANGLE = 3775.4312 DIHED = 5382.1026 1-4 NB = 1784.2029 1-4 EEL = 24362.4456 VDWAALS = 52640.9753 EELEC = -485468.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 256806.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318111.0579 EKtot = 77858.4389 EPtot = -395969.4968 BOND = 1426.8635 ANGLE = 3741.1304 DIHED = 5385.0324 1-4 NB = 1781.1905 1-4 EEL = 24362.8098 VDWAALS = 52671.4245 EELEC = -485337.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 256807.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318110.5350 EKtot = 78233.5387 EPtot = -396344.0737 BOND = 1411.2867 ANGLE = 3639.5029 DIHED = 5371.8995 1-4 NB = 1771.8769 1-4 EEL = 24429.7093 VDWAALS = 52788.8423 EELEC = -485757.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 256808.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318110.3858 EKtot = 78430.4148 EPtot = -396540.8006 BOND = 1396.9613 ANGLE = 3718.1334 DIHED = 5396.3392 1-4 NB = 1756.7137 1-4 EEL = 24354.5463 VDWAALS = 52070.7967 EELEC = -485234.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 256809.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318109.9924 EKtot = 78052.1725 EPtot = -396162.1649 BOND = 1414.9022 ANGLE = 3760.3276 DIHED = 5362.8220 1-4 NB = 1775.1406 1-4 EEL = 24390.9962 VDWAALS = 52211.5786 EELEC = -485077.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 256810.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318112.2088 EKtot = 78090.2840 EPtot = -396202.4928 BOND = 1430.6722 ANGLE = 3678.2171 DIHED = 5405.8234 1-4 NB = 1789.0338 1-4 EEL = 24330.0718 VDWAALS = 52274.9545 EELEC = -485111.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 256811.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318113.1399 EKtot = 78281.5479 EPtot = -396394.6878 BOND = 1342.1684 ANGLE = 3678.5011 DIHED = 5383.9977 1-4 NB = 1799.9650 1-4 EEL = 24367.9245 VDWAALS = 52041.5483 EELEC = -485008.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 256812.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318111.5402 EKtot = 78144.6665 EPtot = -396256.2067 BOND = 1383.3603 ANGLE = 3676.6410 DIHED = 5349.7319 1-4 NB = 1801.8091 1-4 EEL = 24385.0624 VDWAALS = 52620.5433 EELEC = -485473.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 256813.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318111.6837 EKtot = 78044.8472 EPtot = -396156.5308 BOND = 1437.0013 ANGLE = 3644.4092 DIHED = 5360.5803 1-4 NB = 1789.5519 1-4 EEL = 24457.3229 VDWAALS = 52633.5121 EELEC = -485478.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 256814.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318110.4338 EKtot = 78169.8149 EPtot = -396280.2486 BOND = 1394.0268 ANGLE = 3776.6478 DIHED = 5401.7919 1-4 NB = 1761.9078 1-4 EEL = 24389.5366 VDWAALS = 52206.4379 EELEC = -485210.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 256815.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318113.3225 EKtot = 78178.7629 EPtot = -396292.0854 BOND = 1357.4611 ANGLE = 3740.0953 DIHED = 5381.4273 1-4 NB = 1781.2857 1-4 EEL = 24458.5529 VDWAALS = 52676.3570 EELEC = -485687.2646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 256816.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318112.5796 EKtot = 78315.4307 EPtot = -396428.0103 BOND = 1365.4786 ANGLE = 3675.8318 DIHED = 5389.5343 1-4 NB = 1779.7657 1-4 EEL = 24383.2403 VDWAALS = 52925.4859 EELEC = -485947.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 256817.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318110.5752 EKtot = 78036.4801 EPtot = -396147.0553 BOND = 1394.6316 ANGLE = 3736.4698 DIHED = 5342.4311 1-4 NB = 1803.1653 1-4 EEL = 24424.4441 VDWAALS = 51809.4927 EELEC = -484657.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 256818.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318112.9278 EKtot = 78097.1434 EPtot = -396210.0712 BOND = 1410.5361 ANGLE = 3696.1294 DIHED = 5364.9473 1-4 NB = 1823.3244 1-4 EEL = 24402.7891 VDWAALS = 52535.4606 EELEC = -485443.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 256819.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318109.9136 EKtot = 77943.6059 EPtot = -396053.5194 BOND = 1428.9759 ANGLE = 3706.8492 DIHED = 5364.0638 1-4 NB = 1802.3456 1-4 EEL = 24370.8235 VDWAALS = 51995.0454 EELEC = -484721.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 256820.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318111.3156 EKtot = 77946.0968 EPtot = -396057.4125 BOND = 1430.0633 ANGLE = 3705.9646 DIHED = 5414.4475 1-4 NB = 1770.8143 1-4 EEL = 24342.0159 VDWAALS = 52308.9201 EELEC = -485029.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 256821.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318111.9675 EKtot = 78385.2007 EPtot = -396497.1682 BOND = 1378.0368 ANGLE = 3717.7551 DIHED = 5393.9876 1-4 NB = 1792.0209 1-4 EEL = 24417.3336 VDWAALS = 53114.5917 EELEC = -486310.8941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 256822.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318110.3119 EKtot = 77835.9856 EPtot = -395946.2975 BOND = 1412.7769 ANGLE = 3779.6651 DIHED = 5386.2711 1-4 NB = 1784.5797 1-4 EEL = 24286.9966 VDWAALS = 52529.7167 EELEC = -485126.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 256823.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318110.3627 EKtot = 78119.3700 EPtot = -396229.7327 BOND = 1361.7332 ANGLE = 3793.8392 DIHED = 5381.7078 1-4 NB = 1796.9534 1-4 EEL = 24365.4587 VDWAALS = 52398.6468 EELEC = -485328.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 256824.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318112.0431 EKtot = 78258.0255 EPtot = -396370.0686 BOND = 1390.8245 ANGLE = 3671.3578 DIHED = 5388.9120 1-4 NB = 1804.1561 1-4 EEL = 24439.8752 VDWAALS = 52642.9191 EELEC = -485708.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 256825.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318111.2429 EKtot = 78104.0951 EPtot = -396215.3380 BOND = 1379.3744 ANGLE = 3736.3968 DIHED = 5394.1035 1-4 NB = 1791.5180 1-4 EEL = 24372.5181 VDWAALS = 52501.2636 EELEC = -485390.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 256826.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318111.7782 EKtot = 78026.3382 EPtot = -396138.1164 BOND = 1423.2895 ANGLE = 3715.2123 DIHED = 5370.2313 1-4 NB = 1788.8678 1-4 EEL = 24397.6402 VDWAALS = 52307.2978 EELEC = -485140.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 256827.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318110.6085 EKtot = 78086.9467 EPtot = -396197.5552 BOND = 1445.4455 ANGLE = 3724.3601 DIHED = 5384.0058 1-4 NB = 1798.8249 1-4 EEL = 24451.5736 VDWAALS = 52618.3152 EELEC = -485620.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 256828.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318113.2115 EKtot = 78235.9805 EPtot = -396349.1920 BOND = 1356.0549 ANGLE = 3643.4482 DIHED = 5367.8401 1-4 NB = 1782.7386 1-4 EEL = 24378.1575 VDWAALS = 52210.9256 EELEC = -485088.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 256829.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.0910 EKtot = 78202.6867 EPtot = -396312.7777 BOND = 1443.0672 ANGLE = 3684.5410 DIHED = 5356.3513 1-4 NB = 1773.1408 1-4 EEL = 24314.2156 VDWAALS = 52544.9862 EELEC = -485429.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 256830.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318111.1367 EKtot = 78384.0626 EPtot = -396495.1993 BOND = 1370.5812 ANGLE = 3699.9528 DIHED = 5408.5011 1-4 NB = 1792.2215 1-4 EEL = 24344.7369 VDWAALS = 51938.6785 EELEC = -485049.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 256831.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318110.2070 EKtot = 78254.0019 EPtot = -396364.2089 BOND = 1354.9657 ANGLE = 3806.0385 DIHED = 5340.9234 1-4 NB = 1773.4491 1-4 EEL = 24372.1288 VDWAALS = 52550.7055 EELEC = -485562.4199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 256832.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318110.7150 EKtot = 78083.1861 EPtot = -396193.9011 BOND = 1358.9230 ANGLE = 3689.7356 DIHED = 5395.7542 1-4 NB = 1797.2740 1-4 EEL = 24331.3699 VDWAALS = 51992.8583 EELEC = -484759.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 256833.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318109.7650 EKtot = 78226.1297 EPtot = -396335.8948 BOND = 1424.7090 ANGLE = 3747.4570 DIHED = 5358.9197 1-4 NB = 1774.0162 1-4 EEL = 24357.9884 VDWAALS = 52218.2924 EELEC = -485217.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 256834.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318111.4740 EKtot = 78131.6591 EPtot = -396243.1331 BOND = 1400.2114 ANGLE = 3756.6733 DIHED = 5405.4684 1-4 NB = 1758.6539 1-4 EEL = 24316.8123 VDWAALS = 51833.0279 EELEC = -484713.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 256835.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318109.7444 EKtot = 78072.8099 EPtot = -396182.5543 BOND = 1392.7151 ANGLE = 3725.2562 DIHED = 5341.9488 1-4 NB = 1758.9971 1-4 EEL = 24303.9029 VDWAALS = 52384.6186 EELEC = -485089.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 256836.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318112.6852 EKtot = 78114.0834 EPtot = -396226.7686 BOND = 1409.0026 ANGLE = 3609.5668 DIHED = 5356.8712 1-4 NB = 1814.5412 1-4 EEL = 24440.1899 VDWAALS = 52134.7010 EELEC = -484991.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 256837.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318109.8289 EKtot = 78097.4647 EPtot = -396207.2936 BOND = 1371.6925 ANGLE = 3734.9426 DIHED = 5372.4536 1-4 NB = 1808.6665 1-4 EEL = 24403.4962 VDWAALS = 52277.7157 EELEC = -485176.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 256838.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318110.1407 EKtot = 78108.0398 EPtot = -396218.1805 BOND = 1348.5594 ANGLE = 3786.7959 DIHED = 5360.9954 1-4 NB = 1799.5155 1-4 EEL = 24335.8697 VDWAALS = 52058.9890 EELEC = -484908.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 256839.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318111.0233 EKtot = 78273.4785 EPtot = -396384.5019 BOND = 1379.8229 ANGLE = 3648.7884 DIHED = 5372.2255 1-4 NB = 1776.7984 1-4 EEL = 24409.8510 VDWAALS = 52505.4824 EELEC = -485477.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 256840.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.6614 EKtot = 78089.5200 EPtot = -396200.1815 BOND = 1432.7930 ANGLE = 3673.3924 DIHED = 5362.1140 1-4 NB = 1788.6570 1-4 EEL = 24328.3031 VDWAALS = 52564.4554 EELEC = -485349.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 256841.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318109.9778 EKtot = 78032.2687 EPtot = -396142.2466 BOND = 1355.7302 ANGLE = 3732.0034 DIHED = 5392.6643 1-4 NB = 1792.6727 1-4 EEL = 24413.5807 VDWAALS = 52343.1733 EELEC = -485172.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 256842.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318111.5858 EKtot = 78261.2687 EPtot = -396372.8545 BOND = 1365.7737 ANGLE = 3750.5734 DIHED = 5366.4673 1-4 NB = 1816.8898 1-4 EEL = 24386.6497 VDWAALS = 52091.1390 EELEC = -485150.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 256843.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318111.3838 EKtot = 78226.6937 EPtot = -396338.0776 BOND = 1379.8198 ANGLE = 3695.3834 DIHED = 5367.7071 1-4 NB = 1794.9989 1-4 EEL = 24384.6535 VDWAALS = 52101.8162 EELEC = -485062.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 256844.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318111.3866 EKtot = 78018.3456 EPtot = -396129.7322 BOND = 1414.7481 ANGLE = 3692.1011 DIHED = 5388.4152 1-4 NB = 1783.4022 1-4 EEL = 24348.8587 VDWAALS = 52244.5491 EELEC = -485001.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 256845.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318110.7881 EKtot = 78319.4577 EPtot = -396430.2459 BOND = 1400.8119 ANGLE = 3710.7830 DIHED = 5420.7636 1-4 NB = 1767.2363 1-4 EEL = 24337.1538 VDWAALS = 52214.9480 EELEC = -485281.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 256846.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318112.0418 EKtot = 78179.2165 EPtot = -396291.2583 BOND = 1426.8243 ANGLE = 3725.9654 DIHED = 5367.6504 1-4 NB = 1777.7005 1-4 EEL = 24313.0580 VDWAALS = 52267.4100 EELEC = -485169.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 256847.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318110.3911 EKtot = 78304.2085 EPtot = -396414.5996 BOND = 1396.3756 ANGLE = 3737.5616 DIHED = 5355.5142 1-4 NB = 1808.2257 1-4 EEL = 24378.4546 VDWAALS = 52297.5442 EELEC = -485388.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 256848.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318110.1479 EKtot = 78053.6262 EPtot = -396163.7741 BOND = 1384.5253 ANGLE = 3759.1468 DIHED = 5340.1935 1-4 NB = 1796.8615 1-4 EEL = 24383.2580 VDWAALS = 52465.3182 EELEC = -485293.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 256849.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318111.9130 EKtot = 78135.1156 EPtot = -396247.0286 BOND = 1421.7605 ANGLE = 3744.5871 DIHED = 5380.2781 1-4 NB = 1767.2356 1-4 EEL = 24329.3261 VDWAALS = 52805.5709 EELEC = -485695.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 256850.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318110.6560 EKtot = 77694.3003 EPtot = -395804.9563 BOND = 1385.7499 ANGLE = 3620.2426 DIHED = 5390.5762 1-4 NB = 1796.4479 1-4 EEL = 24393.1645 VDWAALS = 52166.3217 EELEC = -484557.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 256851.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318111.2181 EKtot = 78100.9101 EPtot = -396212.1283 BOND = 1398.8943 ANGLE = 3668.7948 DIHED = 5355.0693 1-4 NB = 1795.7433 1-4 EEL = 24445.7731 VDWAALS = 51965.8289 EELEC = -484842.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 256852.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318112.4800 EKtot = 78545.4813 EPtot = -396657.9613 BOND = 1377.4017 ANGLE = 3672.9306 DIHED = 5407.4798 1-4 NB = 1794.6655 1-4 EEL = 24389.9314 VDWAALS = 52426.1604 EELEC = -485726.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 256853.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318112.3114 EKtot = 78443.9313 EPtot = -396556.2427 BOND = 1393.6926 ANGLE = 3736.3828 DIHED = 5365.9921 1-4 NB = 1772.7561 1-4 EEL = 24410.5323 VDWAALS = 52676.6463 EELEC = -485912.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 256854.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318110.4508 EKtot = 78380.6181 EPtot = -396491.0689 BOND = 1456.5028 ANGLE = 3750.1743 DIHED = 5411.8784 1-4 NB = 1752.0165 1-4 EEL = 24319.3949 VDWAALS = 52595.8143 EELEC = -485776.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 256855.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318111.0621 EKtot = 78309.7665 EPtot = -396420.8287 BOND = 1380.5559 ANGLE = 3693.0918 DIHED = 5347.8627 1-4 NB = 1814.1145 1-4 EEL = 24402.6264 VDWAALS = 52264.3143 EELEC = -485323.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 256856.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318110.0522 EKtot = 78098.5035 EPtot = -396208.5557 BOND = 1437.4927 ANGLE = 3650.3728 DIHED = 5422.0215 1-4 NB = 1782.0879 1-4 EEL = 24259.3766 VDWAALS = 52733.9399 EELEC = -485493.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 256857.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318111.1658 EKtot = 78117.8297 EPtot = -396228.9955 BOND = 1407.4497 ANGLE = 3648.1589 DIHED = 5344.6970 1-4 NB = 1790.9298 1-4 EEL = 24387.2218 VDWAALS = 51862.4592 EELEC = -484669.9119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 256858.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318112.2090 EKtot = 78213.1789 EPtot = -396325.3880 BOND = 1355.9423 ANGLE = 3712.3302 DIHED = 5371.1555 1-4 NB = 1788.9335 1-4 EEL = 24365.2953 VDWAALS = 51855.5746 EELEC = -484774.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 256859.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318109.6975 EKtot = 77809.3808 EPtot = -395919.0782 BOND = 1381.8199 ANGLE = 3727.3856 DIHED = 5388.5853 1-4 NB = 1780.1998 1-4 EEL = 24343.2266 VDWAALS = 52169.6046 EELEC = -484709.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 256860.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318111.1505 EKtot = 78004.0678 EPtot = -396115.2183 BOND = 1367.2059 ANGLE = 3593.0452 DIHED = 5371.4841 1-4 NB = 1804.9323 1-4 EEL = 24366.4031 VDWAALS = 52337.4034 EELEC = -484955.6924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 256861.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318110.5312 EKtot = 78154.1762 EPtot = -396264.7075 BOND = 1441.8734 ANGLE = 3713.5482 DIHED = 5384.8889 1-4 NB = 1777.0073 1-4 EEL = 24344.8723 VDWAALS = 52427.8787 EELEC = -485354.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 256862.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318110.2660 EKtot = 78058.4842 EPtot = -396168.7502 BOND = 1412.4993 ANGLE = 3750.4788 DIHED = 5391.6943 1-4 NB = 1782.8169 1-4 EEL = 24324.4785 VDWAALS = 52534.5762 EELEC = -485365.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 256863.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318109.5362 EKtot = 77976.3724 EPtot = -396085.9086 BOND = 1360.5251 ANGLE = 3764.1879 DIHED = 5416.9501 1-4 NB = 1764.7926 1-4 EEL = 24408.9660 VDWAALS = 52099.6238 EELEC = -484900.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 256864.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318110.6056 EKtot = 78207.9342 EPtot = -396318.5398 BOND = 1400.8949 ANGLE = 3630.7611 DIHED = 5377.0751 1-4 NB = 1784.0273 1-4 EEL = 24346.2034 VDWAALS = 52475.9208 EELEC = -485333.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 256865.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318109.9934 EKtot = 77942.5414 EPtot = -396052.5349 BOND = 1422.4987 ANGLE = 3671.8788 DIHED = 5398.8992 1-4 NB = 1771.9789 1-4 EEL = 24339.8239 VDWAALS = 52611.4385 EELEC = -485269.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 256866.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318110.2582 EKtot = 78054.9497 EPtot = -396165.2079 BOND = 1361.4251 ANGLE = 3644.6470 DIHED = 5371.9923 1-4 NB = 1799.5161 1-4 EEL = 24416.6428 VDWAALS = 52409.6759 EELEC = -485169.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 256867.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318109.5088 EKtot = 77924.0063 EPtot = -396033.5151 BOND = 1407.1913 ANGLE = 3758.9143 DIHED = 5381.6425 1-4 NB = 1799.8271 1-4 EEL = 24326.1488 VDWAALS = 52042.8049 EELEC = -484750.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 256868.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318109.7828 EKtot = 78063.9878 EPtot = -396173.7707 BOND = 1373.0599 ANGLE = 3668.2561 DIHED = 5384.5311 1-4 NB = 1799.8691 1-4 EEL = 24313.5172 VDWAALS = 52325.9058 EELEC = -485038.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 256869.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318109.9520 EKtot = 77783.7281 EPtot = -395893.6801 BOND = 1405.9349 ANGLE = 3705.3927 DIHED = 5438.8792 1-4 NB = 1778.7338 1-4 EEL = 24390.2998 VDWAALS = 52646.7242 EELEC = -485259.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 256870.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318110.2608 EKtot = 78107.5685 EPtot = -396217.8293 BOND = 1444.9034 ANGLE = 3682.8911 DIHED = 5402.3910 1-4 NB = 1805.1771 1-4 EEL = 24333.5998 VDWAALS = 52633.2467 EELEC = -485520.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 256871.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318109.9821 EKtot = 77769.9485 EPtot = -395879.9305 BOND = 1425.9063 ANGLE = 3750.0558 DIHED = 5350.8772 1-4 NB = 1778.6529 1-4 EEL = 24369.9271 VDWAALS = 52305.9565 EELEC = -484861.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 256872.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318109.9518 EKtot = 78394.5811 EPtot = -396504.5330 BOND = 1429.7823 ANGLE = 3740.2326 DIHED = 5359.7447 1-4 NB = 1737.4836 1-4 EEL = 24250.1193 VDWAALS = 52879.6310 EELEC = -485901.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 256873.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.9855 EKtot = 78200.2979 EPtot = -396310.2834 BOND = 1407.7202 ANGLE = 3735.7353 DIHED = 5374.0669 1-4 NB = 1777.6960 1-4 EEL = 24376.6999 VDWAALS = 52264.8023 EELEC = -485247.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 256874.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318110.2019 EKtot = 78209.2302 EPtot = -396319.4321 BOND = 1356.7877 ANGLE = 3741.3134 DIHED = 5349.0569 1-4 NB = 1783.2198 1-4 EEL = 24375.0219 VDWAALS = 52670.2884 EELEC = -485595.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 256875.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318112.1915 EKtot = 78329.6998 EPtot = -396441.8914 BOND = 1350.2239 ANGLE = 3733.2345 DIHED = 5367.6532 1-4 NB = 1810.8827 1-4 EEL = 24407.5103 VDWAALS = 52424.9382 EELEC = -485536.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 256876.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318110.3706 EKtot = 78077.2558 EPtot = -396187.6264 BOND = 1409.4821 ANGLE = 3738.7010 DIHED = 5403.3553 1-4 NB = 1760.5875 1-4 EEL = 24376.3477 VDWAALS = 52946.9449 EELEC = -485823.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 256877.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318111.7206 EKtot = 78071.0640 EPtot = -396182.7845 BOND = 1375.9291 ANGLE = 3679.6924 DIHED = 5405.1109 1-4 NB = 1786.3432 1-4 EEL = 24410.7810 VDWAALS = 52407.8213 EELEC = -485248.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 256878.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318111.8428 EKtot = 78056.5091 EPtot = -396168.3519 BOND = 1310.2535 ANGLE = 3717.5262 DIHED = 5443.0391 1-4 NB = 1786.8609 1-4 EEL = 24461.2994 VDWAALS = 52432.4521 EELEC = -485319.7831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 256879.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318110.0152 EKtot = 77954.9675 EPtot = -396064.9827 BOND = 1387.2871 ANGLE = 3782.1996 DIHED = 5347.4907 1-4 NB = 1786.3024 1-4 EEL = 24397.7670 VDWAALS = 52329.6054 EELEC = -485095.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 256880.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318110.1668 EKtot = 77889.8969 EPtot = -396000.0637 BOND = 1329.7796 ANGLE = 3699.7752 DIHED = 5377.3228 1-4 NB = 1822.6997 1-4 EEL = 24446.9480 VDWAALS = 52479.0096 EELEC = -485155.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 256881.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318109.0611 EKtot = 78510.1673 EPtot = -396619.2284 BOND = 1358.2756 ANGLE = 3821.0497 DIHED = 5434.3948 1-4 NB = 1771.0616 1-4 EEL = 24324.4806 VDWAALS = 52888.7943 EELEC = -486217.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6888E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 256882.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318112.2233 EKtot = 77970.9687 EPtot = -396083.1921 BOND = 1341.7427 ANGLE = 3717.7645 DIHED = 5373.9956 1-4 NB = 1796.7767 1-4 EEL = 24399.9483 VDWAALS = 52390.9339 EELEC = -485104.3538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 256883.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318111.6634 EKtot = 78180.9780 EPtot = -396292.6414 BOND = 1386.7429 ANGLE = 3781.1480 DIHED = 5381.8556 1-4 NB = 1781.6740 1-4 EEL = 24423.9985 VDWAALS = 52301.0964 EELEC = -485349.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5724E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 256884.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318110.9135 EKtot = 78187.7013 EPtot = -396298.6148 BOND = 1443.4289 ANGLE = 3734.6031 DIHED = 5383.8335 1-4 NB = 1774.4395 1-4 EEL = 24360.5533 VDWAALS = 52455.1757 EELEC = -485450.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 256885.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318111.2557 EKtot = 78116.0023 EPtot = -396227.2581 BOND = 1381.2856 ANGLE = 3788.6201 DIHED = 5401.0900 1-4 NB = 1795.7897 1-4 EEL = 24413.0523 VDWAALS = 52410.6344 EELEC = -485417.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6115E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 256886.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318109.9521 EKtot = 78043.5210 EPtot = -396153.4731 BOND = 1451.0072 ANGLE = 3668.8423 DIHED = 5371.1851 1-4 NB = 1768.9446 1-4 EEL = 24393.8249 VDWAALS = 52347.6003 EELEC = -485154.8775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 256887.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318112.1213 EKtot = 78305.4354 EPtot = -396417.5567 BOND = 1391.4947 ANGLE = 3685.7082 DIHED = 5412.3927 1-4 NB = 1784.0578 1-4 EEL = 24395.1538 VDWAALS = 53055.7329 EELEC = -486142.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7021E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 256888.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318109.9833 EKtot = 77922.3124 EPtot = -396032.2958 BOND = 1460.7867 ANGLE = 3690.7418 DIHED = 5395.4898 1-4 NB = 1784.4308 1-4 EEL = 24398.6639 VDWAALS = 52800.6275 EELEC = -485563.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 256889.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318110.1341 EKtot = 77922.9888 EPtot = -396033.1228 BOND = 1391.7144 ANGLE = 3814.6395 DIHED = 5411.4351 1-4 NB = 1794.2285 1-4 EEL = 24378.7958 VDWAALS = 52928.5199 EELEC = -485752.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 256890.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318111.7917 EKtot = 78113.4198 EPtot = -396225.2115 BOND = 1359.2803 ANGLE = 3797.4172 DIHED = 5394.2108 1-4 NB = 1790.8534 1-4 EEL = 24401.8148 VDWAALS = 51620.6850 EELEC = -484589.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 256891.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318110.8970 EKtot = 78043.5161 EPtot = -396154.4131 BOND = 1402.4140 ANGLE = 3699.6459 DIHED = 5386.4091 1-4 NB = 1769.9801 1-4 EEL = 24399.2646 VDWAALS = 52836.5118 EELEC = -485648.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 256892.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318110.8655 EKtot = 78060.9443 EPtot = -396171.8098 BOND = 1367.6385 ANGLE = 3743.7187 DIHED = 5373.9347 1-4 NB = 1787.1289 1-4 EEL = 24350.4566 VDWAALS = 52068.4559 EELEC = -484863.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 256893.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318111.7982 EKtot = 78147.0477 EPtot = -396258.8458 BOND = 1433.0562 ANGLE = 3721.8008 DIHED = 5376.0996 1-4 NB = 1796.2081 1-4 EEL = 24347.3892 VDWAALS = 52672.9462 EELEC = -485606.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 256894.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318110.9255 EKtot = 78118.6398 EPtot = -396229.5653 BOND = 1447.4043 ANGLE = 3786.8848 DIHED = 5403.3148 1-4 NB = 1767.4730 1-4 EEL = 24315.2357 VDWAALS = 52520.8542 EELEC = -485470.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 256895.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318110.5662 EKtot = 78052.5101 EPtot = -396163.0763 BOND = 1387.7825 ANGLE = 3787.3821 DIHED = 5420.5692 1-4 NB = 1795.2368 1-4 EEL = 24366.7025 VDWAALS = 52109.9890 EELEC = -485030.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 256896.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318111.0589 EKtot = 77880.8859 EPtot = -395991.9448 BOND = 1371.7909 ANGLE = 3729.6735 DIHED = 5388.9799 1-4 NB = 1775.8986 1-4 EEL = 24440.2336 VDWAALS = 52107.5433 EELEC = -484806.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 256897.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.8218 EKtot = 78216.0204 EPtot = -396326.8422 BOND = 1444.2952 ANGLE = 3732.9365 DIHED = 5370.7472 1-4 NB = 1786.2862 1-4 EEL = 24342.5606 VDWAALS = 52695.2723 EELEC = -485698.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 256898.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318112.5200 EKtot = 78136.0694 EPtot = -396248.5894 BOND = 1416.6261 ANGLE = 3717.2337 DIHED = 5347.9303 1-4 NB = 1779.2413 1-4 EEL = 24369.3282 VDWAALS = 52452.4131 EELEC = -485331.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 256899.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318110.1219 EKtot = 78134.4472 EPtot = -396244.5691 BOND = 1385.7508 ANGLE = 3828.5733 DIHED = 5372.4209 1-4 NB = 1793.0736 1-4 EEL = 24377.2344 VDWAALS = 52179.6457 EELEC = -485181.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 256900.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318111.5448 EKtot = 78193.8711 EPtot = -396305.4159 BOND = 1385.1225 ANGLE = 3662.3095 DIHED = 5371.5310 1-4 NB = 1779.0739 1-4 EEL = 24422.7721 VDWAALS = 52820.8442 EELEC = -485747.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 256901.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318110.8516 EKtot = 78381.3862 EPtot = -396492.2378 BOND = 1393.9817 ANGLE = 3791.3829 DIHED = 5370.3393 1-4 NB = 1777.7847 1-4 EEL = 24451.9927 VDWAALS = 52672.9853 EELEC = -485950.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 256902.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318110.2301 EKtot = 78133.5799 EPtot = -396243.8100 BOND = 1445.3102 ANGLE = 3758.1899 DIHED = 5369.9528 1-4 NB = 1796.2487 1-4 EEL = 24320.9651 VDWAALS = 52712.3981 EELEC = -485646.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 256903.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318110.0367 EKtot = 78016.4226 EPtot = -396126.4593 BOND = 1383.6752 ANGLE = 3771.0507 DIHED = 5386.0413 1-4 NB = 1789.6305 1-4 EEL = 24276.5210 VDWAALS = 52342.6958 EELEC = -485076.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 256904.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318112.0020 EKtot = 77949.8274 EPtot = -396061.8294 BOND = 1413.6458 ANGLE = 3716.1886 DIHED = 5385.0047 1-4 NB = 1779.4744 1-4 EEL = 24437.5448 VDWAALS = 52375.5341 EELEC = -485169.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 256905.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318112.6743 EKtot = 78316.2571 EPtot = -396428.9313 BOND = 1448.3235 ANGLE = 3745.5045 DIHED = 5387.5994 1-4 NB = 1792.1965 1-4 EEL = 24381.4290 VDWAALS = 52577.0563 EELEC = -485761.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 256906.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.9527 EKtot = 77986.8490 EPtot = -396097.8018 BOND = 1410.3869 ANGLE = 3811.6222 DIHED = 5354.2804 1-4 NB = 1791.0857 1-4 EEL = 24357.1470 VDWAALS = 52611.9167 EELEC = -485434.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 256907.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318110.3465 EKtot = 78128.5779 EPtot = -396238.9244 BOND = 1403.7600 ANGLE = 3789.7888 DIHED = 5356.5130 1-4 NB = 1811.8841 1-4 EEL = 24401.5481 VDWAALS = 52302.1705 EELEC = -485304.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 256908.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318111.7987 EKtot = 78058.1387 EPtot = -396169.9374 BOND = 1393.1349 ANGLE = 3736.6823 DIHED = 5413.6428 1-4 NB = 1791.9168 1-4 EEL = 24360.8286 VDWAALS = 52310.3492 EELEC = -485176.4920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 256909.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318111.6254 EKtot = 78018.4763 EPtot = -396130.1017 BOND = 1346.7731 ANGLE = 3813.2285 DIHED = 5377.8007 1-4 NB = 1791.1119 1-4 EEL = 24428.7091 VDWAALS = 52708.0640 EELEC = -485595.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 256910.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318111.2780 EKtot = 78046.8178 EPtot = -396158.0959 BOND = 1409.1649 ANGLE = 3719.3700 DIHED = 5389.3543 1-4 NB = 1792.5786 1-4 EEL = 24401.5483 VDWAALS = 52542.0678 EELEC = -485412.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 256911.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318111.2369 EKtot = 78314.7832 EPtot = -396426.0201 BOND = 1385.0512 ANGLE = 3733.4213 DIHED = 5333.8363 1-4 NB = 1764.8553 1-4 EEL = 24388.8844 VDWAALS = 52416.9785 EELEC = -485449.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 256912.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318110.8701 EKtot = 78139.2877 EPtot = -396250.1578 BOND = 1373.5053 ANGLE = 3805.5595 DIHED = 5367.0448 1-4 NB = 1806.0244 1-4 EEL = 24395.8045 VDWAALS = 51902.2857 EELEC = -484900.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5415E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 256913.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318113.0324 EKtot = 78486.6674 EPtot = -396599.6998 BOND = 1439.1998 ANGLE = 3694.2810 DIHED = 5375.5439 1-4 NB = 1773.8486 1-4 EEL = 24404.4085 VDWAALS = 52848.2291 EELEC = -486135.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 256914.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318112.4671 EKtot = 78287.8507 EPtot = -396400.3178 BOND = 1329.9234 ANGLE = 3724.4565 DIHED = 5377.3077 1-4 NB = 1819.7688 1-4 EEL = 24401.1881 VDWAALS = 52747.8184 EELEC = -485800.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 256915.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318112.4960 EKtot = 78178.7265 EPtot = -396291.2225 BOND = 1366.7147 ANGLE = 3775.0816 DIHED = 5418.9750 1-4 NB = 1790.4092 1-4 EEL = 24412.9798 VDWAALS = 52278.4466 EELEC = -485333.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 256916.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318110.1665 EKtot = 77932.2625 EPtot = -396042.4289 BOND = 1415.5225 ANGLE = 3765.8440 DIHED = 5360.3121 1-4 NB = 1784.9409 1-4 EEL = 24399.6403 VDWAALS = 52531.2051 EELEC = -485299.8939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 256917.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318110.3548 EKtot = 78344.6048 EPtot = -396454.9597 BOND = 1356.4871 ANGLE = 3814.9142 DIHED = 5348.4498 1-4 NB = 1783.0156 1-4 EEL = 24424.5667 VDWAALS = 52778.9282 EELEC = -485961.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 256918.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318110.1521 EKtot = 78407.3802 EPtot = -396517.5324 BOND = 1402.3245 ANGLE = 3807.4853 DIHED = 5396.7177 1-4 NB = 1790.8522 1-4 EEL = 24378.3705 VDWAALS = 52644.8601 EELEC = -485938.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 256919.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318110.8464 EKtot = 78250.6243 EPtot = -396361.4707 BOND = 1403.0287 ANGLE = 3783.8002 DIHED = 5376.8888 1-4 NB = 1792.8024 1-4 EEL = 24450.9747 VDWAALS = 52579.0729 EELEC = -485748.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 256920.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318111.3167 EKtot = 77990.4050 EPtot = -396101.7217 BOND = 1388.0134 ANGLE = 3715.5668 DIHED = 5393.8970 1-4 NB = 1785.8871 1-4 EEL = 24352.0560 VDWAALS = 52001.1621 EELEC = -484738.3041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 256921.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318112.0405 EKtot = 78047.4442 EPtot = -396159.4847 BOND = 1436.8232 ANGLE = 3716.6598 DIHED = 5387.5709 1-4 NB = 1792.3132 1-4 EEL = 24390.5589 VDWAALS = 52521.2046 EELEC = -485404.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 256922.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318111.3778 EKtot = 78067.2268 EPtot = -396178.6046 BOND = 1374.2383 ANGLE = 3771.9592 DIHED = 5324.8239 1-4 NB = 1776.3271 1-4 EEL = 24373.9589 VDWAALS = 52681.6741 EELEC = -485481.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 256923.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318110.2021 EKtot = 78405.8119 EPtot = -396516.0141 BOND = 1427.7853 ANGLE = 3709.8896 DIHED = 5326.0894 1-4 NB = 1766.9953 1-4 EEL = 24418.6443 VDWAALS = 52009.6582 EELEC = -485175.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 256924.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318111.3885 EKtot = 78171.5023 EPtot = -396282.8908 BOND = 1338.2426 ANGLE = 3720.6245 DIHED = 5367.0250 1-4 NB = 1800.6990 1-4 EEL = 24401.0547 VDWAALS = 52715.3068 EELEC = -485625.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 256925.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318110.9888 EKtot = 78026.4001 EPtot = -396137.3889 BOND = 1359.9098 ANGLE = 3739.2594 DIHED = 5373.5974 1-4 NB = 1800.2631 1-4 EEL = 24435.1964 VDWAALS = 52028.7661 EELEC = -484874.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 256926.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318111.6995 EKtot = 78105.8789 EPtot = -396217.5783 BOND = 1403.9736 ANGLE = 3699.7596 DIHED = 5356.4046 1-4 NB = 1780.5720 1-4 EEL = 24434.3087 VDWAALS = 52748.1859 EELEC = -485640.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 256927.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318111.7265 EKtot = 78003.8129 EPtot = -396115.5394 BOND = 1398.6360 ANGLE = 3673.0936 DIHED = 5387.1993 1-4 NB = 1780.7147 1-4 EEL = 24334.3594 VDWAALS = 52491.5227 EELEC = -485181.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 256928.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318111.1963 EKtot = 77848.4438 EPtot = -395959.6401 BOND = 1375.4159 ANGLE = 3719.0751 DIHED = 5359.0928 1-4 NB = 1810.8542 1-4 EEL = 24398.6304 VDWAALS = 52294.4323 EELEC = -484917.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 256929.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318111.7887 EKtot = 78160.2098 EPtot = -396271.9985 BOND = 1402.0849 ANGLE = 3665.6824 DIHED = 5372.4925 1-4 NB = 1799.7001 1-4 EEL = 24393.9644 VDWAALS = 53174.2651 EELEC = -486080.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 256930.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318111.5223 EKtot = 78350.7703 EPtot = -396462.2926 BOND = 1377.1395 ANGLE = 3709.2028 DIHED = 5345.3626 1-4 NB = 1773.0442 1-4 EEL = 24420.0709 VDWAALS = 52606.2437 EELEC = -485693.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 256931.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318110.6093 EKtot = 77903.8784 EPtot = -396014.4876 BOND = 1389.2024 ANGLE = 3681.8085 DIHED = 5376.8607 1-4 NB = 1793.1713 1-4 EEL = 24440.8710 VDWAALS = 52440.6073 EELEC = -485137.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 256932.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318112.5114 EKtot = 77781.1459 EPtot = -395893.6573 BOND = 1371.2473 ANGLE = 3718.8024 DIHED = 5375.8914 1-4 NB = 1815.9854 1-4 EEL = 24430.0489 VDWAALS = 51910.5150 EELEC = -484516.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 256933.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318112.9584 EKtot = 78361.6202 EPtot = -396474.5786 BOND = 1359.3792 ANGLE = 3735.2460 DIHED = 5382.1689 1-4 NB = 1807.7682 1-4 EEL = 24391.7799 VDWAALS = 52643.8675 EELEC = -485794.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 256934.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318112.2893 EKtot = 78237.2536 EPtot = -396349.5429 BOND = 1364.9459 ANGLE = 3733.8800 DIHED = 5337.5404 1-4 NB = 1813.4501 1-4 EEL = 24437.7069 VDWAALS = 52704.8633 EELEC = -485741.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 256935.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318112.6838 EKtot = 78031.6698 EPtot = -396144.3536 BOND = 1367.6799 ANGLE = 3659.4790 DIHED = 5372.3308 1-4 NB = 1842.7365 1-4 EEL = 24499.2500 VDWAALS = 52167.6555 EELEC = -485053.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 256936.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318111.2410 EKtot = 78379.6230 EPtot = -396490.8641 BOND = 1444.6129 ANGLE = 3658.0807 DIHED = 5387.9356 1-4 NB = 1768.5685 1-4 EEL = 24370.2978 VDWAALS = 52312.4870 EELEC = -485432.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 256937.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318110.7737 EKtot = 77753.5639 EPtot = -395864.3376 BOND = 1368.3910 ANGLE = 3703.5570 DIHED = 5372.2964 1-4 NB = 1800.5225 1-4 EEL = 24387.4023 VDWAALS = 52743.6145 EELEC = -485240.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 256938.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318110.0504 EKtot = 78016.1808 EPtot = -396126.2312 BOND = 1435.3373 ANGLE = 3674.8344 DIHED = 5341.3074 1-4 NB = 1797.3715 1-4 EEL = 24437.6951 VDWAALS = 52633.5532 EELEC = -485446.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 256939.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318110.2658 EKtot = 77922.7722 EPtot = -396033.0380 BOND = 1370.4680 ANGLE = 3755.6288 DIHED = 5369.3811 1-4 NB = 1781.5311 1-4 EEL = 24363.4159 VDWAALS = 51812.9898 EELEC = -484486.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 256940.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318111.0538 EKtot = 78066.8096 EPtot = -396177.8634 BOND = 1398.9475 ANGLE = 3741.0767 DIHED = 5363.0815 1-4 NB = 1775.8807 1-4 EEL = 24370.0718 VDWAALS = 52553.9232 EELEC = -485380.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 256941.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318110.8656 EKtot = 78224.1931 EPtot = -396335.0587 BOND = 1371.1444 ANGLE = 3764.0086 DIHED = 5383.7388 1-4 NB = 1798.6416 1-4 EEL = 24318.0861 VDWAALS = 52291.5000 EELEC = -485262.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 256942.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318109.2965 EKtot = 77821.5707 EPtot = -395930.8672 BOND = 1381.5002 ANGLE = 3715.7766 DIHED = 5359.9871 1-4 NB = 1841.5055 1-4 EEL = 24447.7003 VDWAALS = 52563.1160 EELEC = -485240.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 256943.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318110.8785 EKtot = 78228.2496 EPtot = -396339.1281 BOND = 1440.6176 ANGLE = 3748.9999 DIHED = 5354.2190 1-4 NB = 1754.6854 1-4 EEL = 24398.0665 VDWAALS = 52525.3323 EELEC = -485561.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 256944.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318109.8309 EKtot = 77987.0404 EPtot = -396096.8714 BOND = 1431.3933 ANGLE = 3712.5971 DIHED = 5382.1129 1-4 NB = 1792.5023 1-4 EEL = 24406.2489 VDWAALS = 51979.5739 EELEC = -484801.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 256945.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318110.7999 EKtot = 78253.0595 EPtot = -396363.8594 BOND = 1436.8659 ANGLE = 3771.1649 DIHED = 5393.4084 1-4 NB = 1797.9929 1-4 EEL = 24316.5274 VDWAALS = 52162.8748 EELEC = -485242.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 256946.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318112.6249 EKtot = 78413.4580 EPtot = -396526.0829 BOND = 1414.6537 ANGLE = 3794.9854 DIHED = 5375.5418 1-4 NB = 1773.2187 1-4 EEL = 24344.2711 VDWAALS = 52278.7182 EELEC = -485507.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 256947.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318112.1645 EKtot = 78323.3444 EPtot = -396435.5089 BOND = 1372.3227 ANGLE = 3729.0435 DIHED = 5381.2136 1-4 NB = 1798.4326 1-4 EEL = 24350.1366 VDWAALS = 52387.6642 EELEC = -485454.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 256948.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318110.6940 EKtot = 77881.1564 EPtot = -395991.8504 BOND = 1429.3202 ANGLE = 3742.2476 DIHED = 5371.2592 1-4 NB = 1788.9546 1-4 EEL = 24321.1002 VDWAALS = 52593.4955 EELEC = -485238.2278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 256949.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318112.7449 EKtot = 78070.6575 EPtot = -396183.4023 BOND = 1453.1806 ANGLE = 3748.4747 DIHED = 5379.5319 1-4 NB = 1761.1198 1-4 EEL = 24380.6054 VDWAALS = 52696.8469 EELEC = -485603.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 256950.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318111.1312 EKtot = 78244.7984 EPtot = -396355.9296 BOND = 1387.9057 ANGLE = 3732.0327 DIHED = 5355.6983 1-4 NB = 1751.2163 1-4 EEL = 24347.6775 VDWAALS = 52112.9863 EELEC = -485043.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 256951.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318110.8764 EKtot = 78045.9813 EPtot = -396156.8577 BOND = 1392.3063 ANGLE = 3727.5628 DIHED = 5401.0269 1-4 NB = 1779.5817 1-4 EEL = 24379.8658 VDWAALS = 52639.0455 EELEC = -485476.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 256952.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318110.7263 EKtot = 78080.7063 EPtot = -396191.4325 BOND = 1424.1849 ANGLE = 3801.1798 DIHED = 5403.4538 1-4 NB = 1756.4241 1-4 EEL = 24310.8309 VDWAALS = 51810.0249 EELEC = -484697.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 256953.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318111.4828 EKtot = 78374.6947 EPtot = -396486.1775 BOND = 1383.1625 ANGLE = 3691.9487 DIHED = 5399.6564 1-4 NB = 1769.5245 1-4 EEL = 24411.9601 VDWAALS = 52624.4548 EELEC = -485766.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 256954.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318112.1087 EKtot = 78211.3889 EPtot = -396323.4976 BOND = 1414.0861 ANGLE = 3659.0301 DIHED = 5324.7027 1-4 NB = 1805.2942 1-4 EEL = 24402.7697 VDWAALS = 52530.9403 EELEC = -485460.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 256955.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.2351 EKtot = 78173.5304 EPtot = -396284.7656 BOND = 1404.3266 ANGLE = 3719.6666 DIHED = 5383.8631 1-4 NB = 1767.1835 1-4 EEL = 24379.7440 VDWAALS = 52564.7419 EELEC = -485504.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 256956.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318109.7507 EKtot = 78213.2580 EPtot = -396323.0086 BOND = 1375.8520 ANGLE = 3679.4204 DIHED = 5408.9705 1-4 NB = 1794.4634 1-4 EEL = 24389.4736 VDWAALS = 52649.6809 EELEC = -485620.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 256957.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318111.1593 EKtot = 77936.0016 EPtot = -396047.1609 BOND = 1396.1462 ANGLE = 3722.4909 DIHED = 5389.2926 1-4 NB = 1772.8342 1-4 EEL = 24383.2512 VDWAALS = 52797.1618 EELEC = -485508.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 256958.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318110.6502 EKtot = 78169.5441 EPtot = -396280.1942 BOND = 1388.6141 ANGLE = 3785.8191 DIHED = 5396.2510 1-4 NB = 1775.4200 1-4 EEL = 24338.3861 VDWAALS = 52000.8161 EELEC = -484965.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 256959.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318111.8414 EKtot = 78230.7808 EPtot = -396342.6223 BOND = 1382.6594 ANGLE = 3712.6929 DIHED = 5386.2418 1-4 NB = 1825.6403 1-4 EEL = 24390.6242 VDWAALS = 52833.7487 EELEC = -485874.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 256960.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318111.5685 EKtot = 78444.0013 EPtot = -396555.5698 BOND = 1445.2616 ANGLE = 3697.9039 DIHED = 5344.0404 1-4 NB = 1794.3452 1-4 EEL = 24358.6713 VDWAALS = 52373.1406 EELEC = -485568.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 256961.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318112.5801 EKtot = 78082.1947 EPtot = -396194.7748 BOND = 1423.9179 ANGLE = 3680.3093 DIHED = 5392.7254 1-4 NB = 1795.6853 1-4 EEL = 24401.5637 VDWAALS = 52813.0274 EELEC = -485702.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 256962.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318111.5110 EKtot = 78171.7989 EPtot = -396283.3099 BOND = 1464.5010 ANGLE = 3679.6787 DIHED = 5396.2017 1-4 NB = 1767.4180 1-4 EEL = 24299.6991 VDWAALS = 52631.7712 EELEC = -485522.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 256963.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318110.7833 EKtot = 78364.3915 EPtot = -396475.1747 BOND = 1366.1875 ANGLE = 3787.4313 DIHED = 5377.7012 1-4 NB = 1810.4377 1-4 EEL = 24412.0107 VDWAALS = 52442.6004 EELEC = -485671.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 256964.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318111.9608 EKtot = 78145.7411 EPtot = -396257.7019 BOND = 1433.1681 ANGLE = 3773.2908 DIHED = 5387.8068 1-4 NB = 1762.1837 1-4 EEL = 24302.0880 VDWAALS = 51824.8028 EELEC = -484741.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 256965.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318110.1836 EKtot = 78313.8039 EPtot = -396423.9875 BOND = 1410.1649 ANGLE = 3778.2271 DIHED = 5369.8848 1-4 NB = 1802.8772 1-4 EEL = 24407.1828 VDWAALS = 52090.8056 EELEC = -485283.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 256966.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318109.7932 EKtot = 77846.6679 EPtot = -395956.4612 BOND = 1400.9002 ANGLE = 3725.0602 DIHED = 5362.0466 1-4 NB = 1803.5942 1-4 EEL = 24356.5925 VDWAALS = 52930.1701 EELEC = -485534.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 256967.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318111.9895 EKtot = 78233.6998 EPtot = -396345.6892 BOND = 1389.9723 ANGLE = 3686.4591 DIHED = 5346.7688 1-4 NB = 1813.4928 1-4 EEL = 24374.2873 VDWAALS = 53130.7484 EELEC = -486087.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 256968.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318112.0596 EKtot = 77973.8831 EPtot = -396085.9427 BOND = 1411.2224 ANGLE = 3742.5323 DIHED = 5384.2724 1-4 NB = 1774.2813 1-4 EEL = 24372.6290 VDWAALS = 52267.2760 EELEC = -485038.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 256969.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.5936 EKtot = 78195.1184 EPtot = -396305.7120 BOND = 1366.6658 ANGLE = 3794.6831 DIHED = 5343.3020 1-4 NB = 1791.7976 1-4 EEL = 24392.6852 VDWAALS = 51855.6830 EELEC = -484850.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 256970.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318111.7628 EKtot = 78474.4387 EPtot = -396586.2016 BOND = 1409.9846 ANGLE = 3689.1514 DIHED = 5363.1027 1-4 NB = 1791.3314 1-4 EEL = 24371.5628 VDWAALS = 52857.4647 EELEC = -486068.7992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 256971.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318111.2782 EKtot = 78041.9720 EPtot = -396153.2501 BOND = 1417.5034 ANGLE = 3783.4906 DIHED = 5417.2445 1-4 NB = 1742.4596 1-4 EEL = 24305.8946 VDWAALS = 52766.5171 EELEC = -485586.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 256972.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318110.4449 EKtot = 78088.5769 EPtot = -396199.0218 BOND = 1362.1567 ANGLE = 3816.2961 DIHED = 5387.1237 1-4 NB = 1778.0470 1-4 EEL = 24391.9565 VDWAALS = 52247.8649 EELEC = -485182.4667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 256973.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318111.8680 EKtot = 78506.7858 EPtot = -396618.6538 BOND = 1420.4170 ANGLE = 3723.1028 DIHED = 5386.3252 1-4 NB = 1802.5820 1-4 EEL = 24310.3873 VDWAALS = 52369.2503 EELEC = -485630.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 256974.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318109.3835 EKtot = 77870.8681 EPtot = -395980.2516 BOND = 1384.9689 ANGLE = 3734.4340 DIHED = 5412.3649 1-4 NB = 1801.4389 1-4 EEL = 24339.8066 VDWAALS = 52327.0563 EELEC = -484980.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 256975.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318109.7915 EKtot = 77964.7661 EPtot = -396074.5576 BOND = 1376.3600 ANGLE = 3714.1924 DIHED = 5421.8568 1-4 NB = 1772.8074 1-4 EEL = 24317.3889 VDWAALS = 52984.6105 EELEC = -485661.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 256976.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.3445 EKtot = 78174.4768 EPtot = -396285.8213 BOND = 1409.6374 ANGLE = 3700.4014 DIHED = 5388.2279 1-4 NB = 1812.7767 1-4 EEL = 24386.9828 VDWAALS = 52435.3499 EELEC = -485419.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 256977.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318112.3536 EKtot = 78168.2540 EPtot = -396280.6075 BOND = 1382.3337 ANGLE = 3691.2216 DIHED = 5352.7410 1-4 NB = 1806.8315 1-4 EEL = 24371.9136 VDWAALS = 52669.5164 EELEC = -485555.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 256978.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318110.9911 EKtot = 78022.2399 EPtot = -396133.2310 BOND = 1393.1065 ANGLE = 3767.6111 DIHED = 5344.4799 1-4 NB = 1773.6384 1-4 EEL = 24389.4823 VDWAALS = 52339.5791 EELEC = -485141.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 256979.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318109.2861 EKtot = 77849.1583 EPtot = -395958.4444 BOND = 1374.7819 ANGLE = 3706.0404 DIHED = 5402.9706 1-4 NB = 1768.3863 1-4 EEL = 24350.7377 VDWAALS = 52588.3510 EELEC = -485149.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 256980.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.3434 EKtot = 78200.3204 EPtot = -396309.6638 BOND = 1317.4914 ANGLE = 3748.1264 DIHED = 5427.5706 1-4 NB = 1765.2445 1-4 EEL = 24422.0738 VDWAALS = 52466.0185 EELEC = -485456.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 256981.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318110.2655 EKtot = 78003.6656 EPtot = -396113.9311 BOND = 1390.0356 ANGLE = 3672.8844 DIHED = 5379.3778 1-4 NB = 1747.8725 1-4 EEL = 24346.3048 VDWAALS = 52322.9713 EELEC = -484973.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 256982.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318111.8172 EKtot = 78392.6829 EPtot = -396504.5001 BOND = 1336.0297 ANGLE = 3698.4727 DIHED = 5344.9413 1-4 NB = 1794.1021 1-4 EEL = 24452.8132 VDWAALS = 52105.1260 EELEC = -485235.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 256983.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318111.0920 EKtot = 77882.5275 EPtot = -395993.6195 BOND = 1416.5049 ANGLE = 3578.9931 DIHED = 5402.7594 1-4 NB = 1771.2807 1-4 EEL = 24391.6999 VDWAALS = 51997.7206 EELEC = -484552.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 256984.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318111.3832 EKtot = 78282.2076 EPtot = -396393.5908 BOND = 1377.1413 ANGLE = 3653.1324 DIHED = 5403.6372 1-4 NB = 1768.7869 1-4 EEL = 24318.7611 VDWAALS = 51647.4917 EELEC = -484562.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 256985.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318109.8034 EKtot = 78077.2232 EPtot = -396187.0266 BOND = 1361.6200 ANGLE = 3691.9492 DIHED = 5330.8286 1-4 NB = 1781.5320 1-4 EEL = 24331.2972 VDWAALS = 52405.8423 EELEC = -485090.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 256986.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318109.4584 EKtot = 78056.7913 EPtot = -396166.2496 BOND = 1369.9451 ANGLE = 3730.9352 DIHED = 5373.3125 1-4 NB = 1788.1720 1-4 EEL = 24413.9765 VDWAALS = 52557.0018 EELEC = -485399.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 256987.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.5970 EKtot = 78134.9555 EPtot = -396245.5525 BOND = 1338.9975 ANGLE = 3680.8561 DIHED = 5388.8999 1-4 NB = 1777.2421 1-4 EEL = 24357.1315 VDWAALS = 52629.4778 EELEC = -485418.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 256988.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318110.0403 EKtot = 78120.6270 EPtot = -396230.6673 BOND = 1383.0595 ANGLE = 3786.7167 DIHED = 5365.4366 1-4 NB = 1764.5886 1-4 EEL = 24295.9202 VDWAALS = 52237.8765 EELEC = -485064.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 256989.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318111.7508 EKtot = 78047.8176 EPtot = -396159.5684 BOND = 1411.0678 ANGLE = 3632.4176 DIHED = 5333.0822 1-4 NB = 1769.6896 1-4 EEL = 24319.5749 VDWAALS = 52796.8679 EELEC = -485422.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 256990.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318111.6382 EKtot = 78120.1908 EPtot = -396231.8291 BOND = 1409.5973 ANGLE = 3712.7013 DIHED = 5367.7828 1-4 NB = 1760.7176 1-4 EEL = 24294.3728 VDWAALS = 52105.5771 EELEC = -484882.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 256991.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318111.8580 EKtot = 78064.6976 EPtot = -396176.5555 BOND = 1382.4883 ANGLE = 3639.8745 DIHED = 5370.8062 1-4 NB = 1780.7608 1-4 EEL = 24358.4796 VDWAALS = 52304.4940 EELEC = -485013.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 256992.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318111.7063 EKtot = 78049.7760 EPtot = -396161.4823 BOND = 1335.2994 ANGLE = 3639.8880 DIHED = 5365.2066 1-4 NB = 1765.3587 1-4 EEL = 24360.7063 VDWAALS = 52469.4738 EELEC = -485097.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 256993.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318112.8869 EKtot = 78247.3185 EPtot = -396360.2054 BOND = 1342.0084 ANGLE = 3643.9672 DIHED = 5404.4955 1-4 NB = 1800.9624 1-4 EEL = 24365.0208 VDWAALS = 52501.7210 EELEC = -485418.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 256994.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318110.7881 EKtot = 77962.4718 EPtot = -396073.2599 BOND = 1395.3964 ANGLE = 3639.2447 DIHED = 5430.5330 1-4 NB = 1820.4964 1-4 EEL = 24389.4825 VDWAALS = 52551.7463 EELEC = -485300.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 256995.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318110.6760 EKtot = 77898.9359 EPtot = -396009.6119 BOND = 1353.2252 ANGLE = 3728.6530 DIHED = 5386.5110 1-4 NB = 1827.6456 1-4 EEL = 24485.3988 VDWAALS = 52218.3630 EELEC = -485009.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 256996.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318109.6783 EKtot = 77920.1539 EPtot = -396029.8322 BOND = 1403.4303 ANGLE = 3682.9261 DIHED = 5349.9569 1-4 NB = 1766.6522 1-4 EEL = 24335.7870 VDWAALS = 52119.1258 EELEC = -484687.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 256997.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318109.2848 EKtot = 77756.0960 EPtot = -395865.3807 BOND = 1397.1684 ANGLE = 3725.0720 DIHED = 5393.3125 1-4 NB = 1768.4060 1-4 EEL = 24375.1508 VDWAALS = 52852.3198 EELEC = -485376.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 256998.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318110.2323 EKtot = 77761.1810 EPtot = -395871.4133 BOND = 1407.5836 ANGLE = 3717.1788 DIHED = 5363.0048 1-4 NB = 1794.3863 1-4 EEL = 24361.3660 VDWAALS = 52765.2569 EELEC = -485280.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 256999.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318111.5735 EKtot = 78206.5127 EPtot = -396318.0861 BOND = 1349.5612 ANGLE = 3700.8885 DIHED = 5367.7000 1-4 NB = 1816.0835 1-4 EEL = 24379.9884 VDWAALS = 52273.7207 EELEC = -485206.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 257000.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318109.5107 EKtot = 78039.4020 EPtot = -396148.9127 BOND = 1396.4399 ANGLE = 3690.5464 DIHED = 5384.3438 1-4 NB = 1799.3577 1-4 EEL = 24410.8297 VDWAALS = 52707.7010 EELEC = -485538.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 257001.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318111.0715 EKtot = 77909.6188 EPtot = -396020.6903 BOND = 1355.6911 ANGLE = 3736.7192 DIHED = 5358.8720 1-4 NB = 1819.6195 1-4 EEL = 24363.2568 VDWAALS = 52553.7525 EELEC = -485208.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 257002.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318110.4024 EKtot = 77954.0002 EPtot = -396064.4027 BOND = 1442.5238 ANGLE = 3721.2467 DIHED = 5342.6719 1-4 NB = 1745.8090 1-4 EEL = 24335.7311 VDWAALS = 52444.3686 EELEC = -485096.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 257003.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318110.6903 EKtot = 78189.9313 EPtot = -396300.6215 BOND = 1379.4374 ANGLE = 3757.5493 DIHED = 5383.3706 1-4 NB = 1786.4700 1-4 EEL = 24355.9532 VDWAALS = 52516.7500 EELEC = -485480.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 257004.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318112.2541 EKtot = 78303.2548 EPtot = -396415.5089 BOND = 1352.3811 ANGLE = 3701.1478 DIHED = 5382.9665 1-4 NB = 1801.6172 1-4 EEL = 24399.5902 VDWAALS = 52437.1400 EELEC = -485490.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 257005.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318110.5825 EKtot = 78527.6277 EPtot = -396638.2102 BOND = 1441.4532 ANGLE = 3714.4621 DIHED = 5356.5724 1-4 NB = 1778.0261 1-4 EEL = 24343.1068 VDWAALS = 52277.9299 EELEC = -485549.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 257006.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318111.0888 EKtot = 77933.2629 EPtot = -396044.3518 BOND = 1374.1169 ANGLE = 3691.0038 DIHED = 5396.6307 1-4 NB = 1809.4046 1-4 EEL = 24414.9956 VDWAALS = 52838.4386 EELEC = -485568.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 257007.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318112.1602 EKtot = 78243.5206 EPtot = -396355.6808 BOND = 1375.9274 ANGLE = 3654.3490 DIHED = 5393.7195 1-4 NB = 1779.3776 1-4 EEL = 24421.6380 VDWAALS = 52827.6136 EELEC = -485808.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 257008.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318110.7437 EKtot = 78101.9634 EPtot = -396212.7071 BOND = 1373.0645 ANGLE = 3714.1338 DIHED = 5351.8635 1-4 NB = 1772.1408 1-4 EEL = 24348.8636 VDWAALS = 52487.9884 EELEC = -485260.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 257009.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318110.6683 EKtot = 78386.4370 EPtot = -396497.1053 BOND = 1353.8750 ANGLE = 3693.9860 DIHED = 5379.4574 1-4 NB = 1784.5125 1-4 EEL = 24484.3468 VDWAALS = 53111.0458 EELEC = -486304.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 257010.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318111.3315 EKtot = 78245.8911 EPtot = -396357.2226 BOND = 1336.9560 ANGLE = 3747.2002 DIHED = 5384.8776 1-4 NB = 1805.1847 1-4 EEL = 24431.5440 VDWAALS = 52734.0447 EELEC = -485797.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 257011.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318112.2684 EKtot = 78481.7594 EPtot = -396594.0277 BOND = 1372.9553 ANGLE = 3745.4920 DIHED = 5369.4626 1-4 NB = 1767.3933 1-4 EEL = 24307.6326 VDWAALS = 52393.3906 EELEC = -485550.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 257012.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318110.3769 EKtot = 78057.3354 EPtot = -396167.7123 BOND = 1398.4395 ANGLE = 3705.4321 DIHED = 5420.6325 1-4 NB = 1783.0452 1-4 EEL = 24380.3240 VDWAALS = 52494.2412 EELEC = -485349.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 257013.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318110.8537 EKtot = 78105.3627 EPtot = -396216.2164 BOND = 1392.1524 ANGLE = 3633.9731 DIHED = 5391.1066 1-4 NB = 1767.6928 1-4 EEL = 24342.5472 VDWAALS = 52598.8173 EELEC = -485342.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 257014.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318109.7063 EKtot = 78247.5037 EPtot = -396357.2100 BOND = 1387.8089 ANGLE = 3805.8551 DIHED = 5387.8497 1-4 NB = 1779.9944 1-4 EEL = 24336.9077 VDWAALS = 52416.7852 EELEC = -485472.4109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 257015.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318109.5064 EKtot = 78012.5273 EPtot = -396122.0337 BOND = 1411.1620 ANGLE = 3693.5375 DIHED = 5399.2225 1-4 NB = 1789.4714 1-4 EEL = 24331.0873 VDWAALS = 52160.4652 EELEC = -484906.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 257016.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318110.5467 EKtot = 78483.0987 EPtot = -396593.6453 BOND = 1376.7912 ANGLE = 3693.0659 DIHED = 5388.3116 1-4 NB = 1772.9622 1-4 EEL = 24304.0647 VDWAALS = 52570.8641 EELEC = -485699.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 257017.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318110.9706 EKtot = 77937.6005 EPtot = -396048.5711 BOND = 1443.5482 ANGLE = 3676.0122 DIHED = 5434.6870 1-4 NB = 1754.5627 1-4 EEL = 24275.3388 VDWAALS = 51800.4129 EELEC = -484433.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 257018.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318110.7372 EKtot = 78209.4224 EPtot = -396320.1595 BOND = 1391.4975 ANGLE = 3731.5391 DIHED = 5380.5464 1-4 NB = 1771.0738 1-4 EEL = 24306.9913 VDWAALS = 52189.5724 EELEC = -485091.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 257019.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318112.3215 EKtot = 78355.0233 EPtot = -396467.3449 BOND = 1390.9641 ANGLE = 3700.8321 DIHED = 5407.5915 1-4 NB = 1760.5689 1-4 EEL = 24324.5752 VDWAALS = 52299.3126 EELEC = -485351.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 257020.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318110.3003 EKtot = 78176.5024 EPtot = -396286.8028 BOND = 1383.9143 ANGLE = 3692.9504 DIHED = 5401.9897 1-4 NB = 1790.2720 1-4 EEL = 24416.0118 VDWAALS = 52785.5124 EELEC = -485757.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 257021.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318110.3847 EKtot = 78024.6571 EPtot = -396135.0418 BOND = 1391.3935 ANGLE = 3669.8552 DIHED = 5379.2094 1-4 NB = 1767.5406 1-4 EEL = 24434.2048 VDWAALS = 52638.5049 EELEC = -485415.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 257022.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318111.3833 EKtot = 78491.8076 EPtot = -396603.1909 BOND = 1356.9009 ANGLE = 3633.0121 DIHED = 5331.6526 1-4 NB = 1794.7369 1-4 EEL = 24400.1255 VDWAALS = 52621.3205 EELEC = -485740.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 257023.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318112.0660 EKtot = 78399.8965 EPtot = -396511.9625 BOND = 1384.2377 ANGLE = 3692.5634 DIHED = 5367.6261 1-4 NB = 1771.2097 1-4 EEL = 24390.8703 VDWAALS = 53085.3301 EELEC = -486203.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 257024.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318110.6020 EKtot = 78163.5821 EPtot = -396274.1841 BOND = 1449.5154 ANGLE = 3630.6977 DIHED = 5408.9902 1-4 NB = 1791.6571 1-4 EEL = 24431.8176 VDWAALS = 52616.5256 EELEC = -485603.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 257025.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318111.7395 EKtot = 78041.5172 EPtot = -396153.2566 BOND = 1394.9957 ANGLE = 3672.5262 DIHED = 5376.0405 1-4 NB = 1792.9286 1-4 EEL = 24410.3348 VDWAALS = 52880.4264 EELEC = -485680.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 257026.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318112.2372 EKtot = 78374.4579 EPtot = -396486.6951 BOND = 1413.1533 ANGLE = 3700.6524 DIHED = 5354.3534 1-4 NB = 1788.1612 1-4 EEL = 24376.7400 VDWAALS = 52463.8609 EELEC = -485583.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 257027.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318111.1213 EKtot = 77947.4889 EPtot = -396058.6103 BOND = 1363.1675 ANGLE = 3645.8523 DIHED = 5374.1021 1-4 NB = 1797.5257 1-4 EEL = 24386.2536 VDWAALS = 52265.6023 EELEC = -484891.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 257028.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318110.2905 EKtot = 78260.7798 EPtot = -396371.0704 BOND = 1337.7583 ANGLE = 3710.1632 DIHED = 5448.1615 1-4 NB = 1794.4308 1-4 EEL = 24340.3481 VDWAALS = 52128.8887 EELEC = -485130.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 257029.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318112.2122 EKtot = 78096.8246 EPtot = -396209.0368 BOND = 1439.9665 ANGLE = 3706.4506 DIHED = 5356.6775 1-4 NB = 1786.4756 1-4 EEL = 24312.0091 VDWAALS = 52743.7157 EELEC = -485554.3317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 257030.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318110.6059 EKtot = 77907.6731 EPtot = -396018.2790 BOND = 1393.4429 ANGLE = 3726.9126 DIHED = 5392.6818 1-4 NB = 1791.6937 1-4 EEL = 24394.7839 VDWAALS = 52824.0098 EELEC = -485541.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 257031.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318111.6969 EKtot = 78177.4490 EPtot = -396289.1458 BOND = 1373.7822 ANGLE = 3686.1860 DIHED = 5405.5519 1-4 NB = 1775.6499 1-4 EEL = 24411.3820 VDWAALS = 52089.9694 EELEC = -485031.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 257032.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318110.1798 EKtot = 77679.0956 EPtot = -395789.2754 BOND = 1416.7239 ANGLE = 3672.9345 DIHED = 5399.9889 1-4 NB = 1793.8267 1-4 EEL = 24442.2473 VDWAALS = 52492.5896 EELEC = -485007.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 257033.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318112.0247 EKtot = 78315.2203 EPtot = -396427.2450 BOND = 1317.9253 ANGLE = 3720.0821 DIHED = 5429.3487 1-4 NB = 1826.1921 1-4 EEL = 24385.3491 VDWAALS = 51965.4146 EELEC = -485071.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 257034.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318111.5719 EKtot = 78283.0223 EPtot = -396394.5942 BOND = 1379.2561 ANGLE = 3590.4966 DIHED = 5348.1789 1-4 NB = 1806.5141 1-4 EEL = 24381.3023 VDWAALS = 52513.2757 EELEC = -485413.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 257035.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318110.3427 EKtot = 78037.8232 EPtot = -396148.1658 BOND = 1434.1504 ANGLE = 3703.7831 DIHED = 5375.7274 1-4 NB = 1764.4014 1-4 EEL = 24306.4536 VDWAALS = 52466.4801 EELEC = -485199.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 257036.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.6976 EKtot = 78175.0481 EPtot = -396286.7457 BOND = 1366.9574 ANGLE = 3701.0724 DIHED = 5368.1662 1-4 NB = 1785.3065 1-4 EEL = 24417.9134 VDWAALS = 52247.2446 EELEC = -485173.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 257037.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318110.2155 EKtot = 77837.1623 EPtot = -395947.3778 BOND = 1406.4296 ANGLE = 3714.4763 DIHED = 5423.2489 1-4 NB = 1777.1484 1-4 EEL = 24391.7157 VDWAALS = 52235.2516 EELEC = -484895.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 257038.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318112.2131 EKtot = 78029.4451 EPtot = -396141.6581 BOND = 1387.7631 ANGLE = 3651.8454 DIHED = 5357.4827 1-4 NB = 1750.9769 1-4 EEL = 24350.0584 VDWAALS = 52063.9100 EELEC = -484703.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 257039.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318110.6978 EKtot = 78138.0019 EPtot = -396248.6997 BOND = 1419.3495 ANGLE = 3743.1783 DIHED = 5373.3491 1-4 NB = 1791.5283 1-4 EEL = 24360.7650 VDWAALS = 52880.1687 EELEC = -485817.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 257040.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318111.2865 EKtot = 78042.6658 EPtot = -396153.9523 BOND = 1354.1378 ANGLE = 3754.4335 DIHED = 5366.5976 1-4 NB = 1780.4990 1-4 EEL = 24321.6337 VDWAALS = 52827.6841 EELEC = -485558.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 257041.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318110.8599 EKtot = 77694.3206 EPtot = -395805.1804 BOND = 1353.5338 ANGLE = 3664.8429 DIHED = 5365.7036 1-4 NB = 1804.9242 1-4 EEL = 24406.5408 VDWAALS = 51879.7977 EELEC = -484280.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 257042.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318112.3760 EKtot = 78088.1681 EPtot = -396200.5440 BOND = 1316.0643 ANGLE = 3692.2566 DIHED = 5409.5205 1-4 NB = 1808.9381 1-4 EEL = 24421.0320 VDWAALS = 52631.2637 EELEC = -485479.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 257043.000 TEMP(K) = 299.58 PRESS = 0.0 Etot = -318109.4568 EKtot = 77589.5224 EPtot = -395698.9792 BOND = 1398.1463 ANGLE = 3709.3117 DIHED = 5349.7451 1-4 NB = 1801.8739 1-4 EEL = 24417.9969 VDWAALS = 52353.7118 EELEC = -484729.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 257044.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318110.3621 EKtot = 78002.4942 EPtot = -396112.8563 BOND = 1399.2846 ANGLE = 3728.5718 DIHED = 5334.9136 1-4 NB = 1780.0081 1-4 EEL = 24326.3092 VDWAALS = 52357.6585 EELEC = -485039.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 257045.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318112.3460 EKtot = 78176.8208 EPtot = -396289.1668 BOND = 1361.7007 ANGLE = 3696.5975 DIHED = 5402.8261 1-4 NB = 1786.5565 1-4 EEL = 24394.4975 VDWAALS = 52318.0527 EELEC = -485249.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 257046.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318112.4793 EKtot = 77992.6610 EPtot = -396105.1402 BOND = 1346.7950 ANGLE = 3645.8085 DIHED = 5335.7878 1-4 NB = 1822.1211 1-4 EEL = 24405.4151 VDWAALS = 53044.5181 EELEC = -485705.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 257047.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318113.6367 EKtot = 78517.1743 EPtot = -396630.8110 BOND = 1394.6773 ANGLE = 3680.0126 DIHED = 5355.6287 1-4 NB = 1793.7029 1-4 EEL = 24345.4418 VDWAALS = 52608.7933 EELEC = -485809.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 257048.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318110.3881 EKtot = 78002.0736 EPtot = -396112.4617 BOND = 1416.4218 ANGLE = 3688.4955 DIHED = 5332.4629 1-4 NB = 1775.8696 1-4 EEL = 24388.9400 VDWAALS = 53078.9268 EELEC = -485793.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6745E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 257049.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318110.5100 EKtot = 78147.0626 EPtot = -396257.5725 BOND = 1382.9607 ANGLE = 3717.6903 DIHED = 5356.6840 1-4 NB = 1751.8875 1-4 EEL = 24357.7936 VDWAALS = 52118.6933 EELEC = -484943.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 257050.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318112.0653 EKtot = 78361.0996 EPtot = -396473.1650 BOND = 1406.3978 ANGLE = 3628.4352 DIHED = 5352.2830 1-4 NB = 1787.5765 1-4 EEL = 24398.5026 VDWAALS = 52365.5050 EELEC = -485411.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 257051.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318111.7310 EKtot = 78101.0661 EPtot = -396212.7971 BOND = 1361.8694 ANGLE = 3710.5542 DIHED = 5382.5724 1-4 NB = 1800.7962 1-4 EEL = 24341.2390 VDWAALS = 52438.5900 EELEC = -485248.4184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 257052.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318112.9233 EKtot = 78510.7583 EPtot = -396623.6815 BOND = 1355.5204 ANGLE = 3678.0888 DIHED = 5374.5617 1-4 NB = 1738.0707 1-4 EEL = 24334.2417 VDWAALS = 52615.4540 EELEC = -485719.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 257053.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318111.1199 EKtot = 78053.0284 EPtot = -396164.1483 BOND = 1386.0225 ANGLE = 3648.0815 DIHED = 5403.0182 1-4 NB = 1775.6377 1-4 EEL = 24440.1888 VDWAALS = 53408.4055 EELEC = -486225.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 257054.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318108.6180 EKtot = 78026.3398 EPtot = -396134.9578 BOND = 1437.4594 ANGLE = 3758.8414 DIHED = 5394.4885 1-4 NB = 1793.7817 1-4 EEL = 24383.9478 VDWAALS = 52299.0121 EELEC = -485202.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 257055.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318111.1495 EKtot = 77811.8524 EPtot = -395923.0020 BOND = 1368.3797 ANGLE = 3618.3424 DIHED = 5375.0274 1-4 NB = 1827.8984 1-4 EEL = 24428.9886 VDWAALS = 53074.6240 EELEC = -485616.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 257056.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318110.6215 EKtot = 77756.4928 EPtot = -395867.1143 BOND = 1378.3563 ANGLE = 3668.7064 DIHED = 5354.3408 1-4 NB = 1791.2716 1-4 EEL = 24353.0657 VDWAALS = 52418.8318 EELEC = -484831.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 257057.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318110.5519 EKtot = 78281.8980 EPtot = -396392.4499 BOND = 1380.3056 ANGLE = 3707.6405 DIHED = 5355.1831 1-4 NB = 1750.6167 1-4 EEL = 24276.9616 VDWAALS = 52520.6358 EELEC = -485383.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 257058.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318110.1882 EKtot = 78052.7577 EPtot = -396162.9459 BOND = 1393.0373 ANGLE = 3698.8562 DIHED = 5392.0417 1-4 NB = 1794.3842 1-4 EEL = 24385.7653 VDWAALS = 52704.5818 EELEC = -485531.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 257059.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318112.6138 EKtot = 77845.3514 EPtot = -395957.9652 BOND = 1353.4036 ANGLE = 3733.7213 DIHED = 5359.0971 1-4 NB = 1788.0449 1-4 EEL = 24309.0995 VDWAALS = 52668.5408 EELEC = -485169.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 257060.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318113.7928 EKtot = 78051.7607 EPtot = -396165.5534 BOND = 1364.8309 ANGLE = 3589.2930 DIHED = 5366.8119 1-4 NB = 1793.8514 1-4 EEL = 24390.3815 VDWAALS = 52341.6082 EELEC = -485012.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 257061.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318112.7847 EKtot = 78162.3968 EPtot = -396275.1814 BOND = 1369.0259 ANGLE = 3659.9742 DIHED = 5355.9203 1-4 NB = 1768.8903 1-4 EEL = 24322.5201 VDWAALS = 52210.6639 EELEC = -484962.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 257062.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -318110.3455 EKtot = 77587.3887 EPtot = -395697.7343 BOND = 1341.2490 ANGLE = 3743.7033 DIHED = 5367.1076 1-4 NB = 1760.3137 1-4 EEL = 24328.0437 VDWAALS = 52053.5341 EELEC = -484291.6856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 257063.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.8691 EKtot = 77986.5464 EPtot = -396097.4156 BOND = 1354.2765 ANGLE = 3629.8520 DIHED = 5371.5656 1-4 NB = 1758.4983 1-4 EEL = 24437.4043 VDWAALS = 52508.1105 EELEC = -485157.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 257064.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318109.4471 EKtot = 77765.1065 EPtot = -395874.5536 BOND = 1407.6530 ANGLE = 3701.2855 DIHED = 5396.8746 1-4 NB = 1794.9020 1-4 EEL = 24403.7550 VDWAALS = 52318.9974 EELEC = -484898.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 257065.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318111.0017 EKtot = 78147.6965 EPtot = -396258.6981 BOND = 1367.8797 ANGLE = 3664.3289 DIHED = 5314.0815 1-4 NB = 1779.0060 1-4 EEL = 24357.4660 VDWAALS = 52771.9185 EELEC = -485513.3788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 257066.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318110.0740 EKtot = 78117.2671 EPtot = -396227.3411 BOND = 1370.6665 ANGLE = 3695.8178 DIHED = 5383.2741 1-4 NB = 1773.9319 1-4 EEL = 24353.9177 VDWAALS = 52729.5752 EELEC = -485534.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 257067.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318111.2000 EKtot = 78023.6817 EPtot = -396134.8817 BOND = 1428.3098 ANGLE = 3698.2881 DIHED = 5406.6304 1-4 NB = 1780.6907 1-4 EEL = 24331.1202 VDWAALS = 51927.0937 EELEC = -484707.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 257068.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318110.5739 EKtot = 77914.9832 EPtot = -396025.5570 BOND = 1375.5723 ANGLE = 3677.8888 DIHED = 5376.2203 1-4 NB = 1803.7497 1-4 EEL = 24355.3380 VDWAALS = 52567.4297 EELEC = -485181.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 257069.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318112.3290 EKtot = 77960.7824 EPtot = -396073.1114 BOND = 1394.6889 ANGLE = 3646.9649 DIHED = 5353.7359 1-4 NB = 1779.6788 1-4 EEL = 24382.2435 VDWAALS = 52511.4655 EELEC = -485141.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 257070.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318111.7497 EKtot = 78028.6160 EPtot = -396140.3657 BOND = 1388.9546 ANGLE = 3670.8272 DIHED = 5372.2584 1-4 NB = 1778.4792 1-4 EEL = 24403.7691 VDWAALS = 52395.4544 EELEC = -485150.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 257071.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318110.6871 EKtot = 78145.6043 EPtot = -396256.2914 BOND = 1417.6001 ANGLE = 3627.9400 DIHED = 5393.2357 1-4 NB = 1813.4887 1-4 EEL = 24348.0253 VDWAALS = 52499.1999 EELEC = -485355.7811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 257072.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318111.0590 EKtot = 78211.3034 EPtot = -396322.3624 BOND = 1389.5262 ANGLE = 3757.5429 DIHED = 5349.3132 1-4 NB = 1768.7951 1-4 EEL = 24231.3583 VDWAALS = 52291.8119 EELEC = -485110.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 257073.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318110.8916 EKtot = 77805.4801 EPtot = -395916.3717 BOND = 1355.0019 ANGLE = 3668.0735 DIHED = 5360.6961 1-4 NB = 1804.6038 1-4 EEL = 24391.1221 VDWAALS = 51928.4028 EELEC = -484424.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 257074.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318109.3993 EKtot = 78012.4338 EPtot = -396121.8331 BOND = 1419.6509 ANGLE = 3688.6822 DIHED = 5372.4952 1-4 NB = 1769.4042 1-4 EEL = 24310.7859 VDWAALS = 52552.3122 EELEC = -485235.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 257075.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318110.7945 EKtot = 78316.0473 EPtot = -396426.8418 BOND = 1435.8138 ANGLE = 3707.2146 DIHED = 5337.8310 1-4 NB = 1762.7686 1-4 EEL = 24306.5352 VDWAALS = 52545.4263 EELEC = -485522.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 257076.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318110.9029 EKtot = 78078.9793 EPtot = -396189.8822 BOND = 1366.8942 ANGLE = 3739.3645 DIHED = 5396.9175 1-4 NB = 1811.5722 1-4 EEL = 24396.9873 VDWAALS = 52506.9812 EELEC = -485408.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 257077.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.4158 EKtot = 78202.2704 EPtot = -396312.6862 BOND = 1399.7468 ANGLE = 3676.0708 DIHED = 5357.9839 1-4 NB = 1811.2544 1-4 EEL = 24426.8203 VDWAALS = 52321.3328 EELEC = -485305.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 257078.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318109.5846 EKtot = 78027.9088 EPtot = -396137.4935 BOND = 1415.8786 ANGLE = 3726.7587 DIHED = 5369.2892 1-4 NB = 1777.9763 1-4 EEL = 24291.4782 VDWAALS = 52404.4480 EELEC = -485123.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 257079.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318110.9415 EKtot = 77819.0030 EPtot = -395929.9445 BOND = 1396.9446 ANGLE = 3690.4398 DIHED = 5357.6504 1-4 NB = 1779.2093 1-4 EEL = 24415.6764 VDWAALS = 52445.0889 EELEC = -485014.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 257080.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318110.0909 EKtot = 78262.7369 EPtot = -396372.8279 BOND = 1421.6943 ANGLE = 3741.0867 DIHED = 5374.8008 1-4 NB = 1786.2191 1-4 EEL = 24298.5534 VDWAALS = 52717.4436 EELEC = -485712.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 257081.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318110.9982 EKtot = 78257.7317 EPtot = -396368.7299 BOND = 1343.0728 ANGLE = 3632.1653 DIHED = 5397.5012 1-4 NB = 1806.9906 1-4 EEL = 24437.7050 VDWAALS = 52520.1920 EELEC = -485506.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 257082.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318111.1740 EKtot = 78062.1574 EPtot = -396173.3314 BOND = 1416.5158 ANGLE = 3642.5168 DIHED = 5378.7387 1-4 NB = 1769.6544 1-4 EEL = 24372.9749 VDWAALS = 52235.6852 EELEC = -484989.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 257083.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318110.9677 EKtot = 78055.3680 EPtot = -396166.3357 BOND = 1364.1228 ANGLE = 3735.5255 DIHED = 5390.0080 1-4 NB = 1763.4947 1-4 EEL = 24335.3941 VDWAALS = 52385.2934 EELEC = -485140.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 257084.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318111.8847 EKtot = 78373.9722 EPtot = -396485.8569 BOND = 1414.3372 ANGLE = 3633.9338 DIHED = 5396.5551 1-4 NB = 1769.0433 1-4 EEL = 24299.4338 VDWAALS = 52351.1620 EELEC = -485350.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 257085.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318111.2761 EKtot = 78075.7761 EPtot = -396187.0522 BOND = 1431.3447 ANGLE = 3674.5793 DIHED = 5373.9396 1-4 NB = 1755.9583 1-4 EEL = 24405.9238 VDWAALS = 52610.8237 EELEC = -485439.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 257086.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.4185 EKtot = 78216.9434 EPtot = -396327.3618 BOND = 1371.0004 ANGLE = 3771.4307 DIHED = 5378.3076 1-4 NB = 1781.3995 1-4 EEL = 24389.0118 VDWAALS = 52260.5825 EELEC = -485279.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 257087.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318110.4433 EKtot = 77865.3810 EPtot = -395975.8243 BOND = 1421.6660 ANGLE = 3714.7701 DIHED = 5372.9297 1-4 NB = 1764.9633 1-4 EEL = 24360.0438 VDWAALS = 52164.3698 EELEC = -484774.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 257088.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318111.7427 EKtot = 78442.1131 EPtot = -396553.8558 BOND = 1407.6321 ANGLE = 3704.9294 DIHED = 5388.7760 1-4 NB = 1780.7854 1-4 EEL = 24274.8288 VDWAALS = 52819.8654 EELEC = -485930.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 257089.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318109.9823 EKtot = 77993.2513 EPtot = -396103.2335 BOND = 1357.6522 ANGLE = 3724.4474 DIHED = 5321.4027 1-4 NB = 1794.8394 1-4 EEL = 24307.8873 VDWAALS = 52660.7206 EELEC = -485270.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 257090.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318111.4390 EKtot = 78425.7470 EPtot = -396537.1860 BOND = 1392.0716 ANGLE = 3665.8291 DIHED = 5362.1960 1-4 NB = 1810.1903 1-4 EEL = 24376.5905 VDWAALS = 52515.8506 EELEC = -485659.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 257091.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318109.8294 EKtot = 77884.5793 EPtot = -395994.4087 BOND = 1410.0463 ANGLE = 3794.4345 DIHED = 5370.5852 1-4 NB = 1804.8036 1-4 EEL = 24356.8599 VDWAALS = 52472.0003 EELEC = -485203.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 257092.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.5182 EKtot = 78162.4658 EPtot = -396272.9840 BOND = 1389.8991 ANGLE = 3723.5498 DIHED = 5399.2572 1-4 NB = 1792.9612 1-4 EEL = 24380.6555 VDWAALS = 52689.3889 EELEC = -485648.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 257093.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318112.0822 EKtot = 78091.6901 EPtot = -396203.7723 BOND = 1375.4894 ANGLE = 3624.2261 DIHED = 5397.4270 1-4 NB = 1804.9837 1-4 EEL = 24395.1509 VDWAALS = 52333.1880 EELEC = -485134.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 257094.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318110.6498 EKtot = 78306.1989 EPtot = -396416.8487 BOND = 1334.2617 ANGLE = 3732.0273 DIHED = 5401.7549 1-4 NB = 1801.6397 1-4 EEL = 24359.6831 VDWAALS = 52646.1777 EELEC = -485692.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 257095.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318110.1380 EKtot = 78249.9943 EPtot = -396360.1323 BOND = 1405.0977 ANGLE = 3704.1492 DIHED = 5377.7157 1-4 NB = 1766.8321 1-4 EEL = 24402.0732 VDWAALS = 52482.1468 EELEC = -485498.1470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 257096.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318111.1575 EKtot = 78459.3795 EPtot = -396570.5370 BOND = 1396.2669 ANGLE = 3650.7338 DIHED = 5360.4942 1-4 NB = 1777.4377 1-4 EEL = 24445.0626 VDWAALS = 52709.6465 EELEC = -485910.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 257097.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318112.4461 EKtot = 78293.5407 EPtot = -396405.9869 BOND = 1410.6168 ANGLE = 3669.4140 DIHED = 5379.1076 1-4 NB = 1748.8251 1-4 EEL = 24276.3792 VDWAALS = 52639.0618 EELEC = -485529.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 257098.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318111.8107 EKtot = 78276.3703 EPtot = -396388.1810 BOND = 1448.8473 ANGLE = 3644.3768 DIHED = 5379.8772 1-4 NB = 1766.4626 1-4 EEL = 24349.5134 VDWAALS = 52308.4483 EELEC = -485285.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 257099.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318110.6650 EKtot = 78119.6959 EPtot = -396230.3609 BOND = 1381.6703 ANGLE = 3682.9906 DIHED = 5373.1204 1-4 NB = 1792.8586 1-4 EEL = 24390.9150 VDWAALS = 52221.9915 EELEC = -485073.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 257100.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.1267 EKtot = 78174.9841 EPtot = -396286.1107 BOND = 1353.0664 ANGLE = 3625.9625 DIHED = 5348.6394 1-4 NB = 1779.1950 1-4 EEL = 24458.9893 VDWAALS = 52084.5922 EELEC = -484936.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 257101.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318111.1348 EKtot = 78045.7503 EPtot = -396156.8851 BOND = 1399.4909 ANGLE = 3600.1280 DIHED = 5369.4510 1-4 NB = 1783.2385 1-4 EEL = 24384.7666 VDWAALS = 52774.5989 EELEC = -485468.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 257102.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318111.0938 EKtot = 78270.2420 EPtot = -396381.3358 BOND = 1385.5747 ANGLE = 3622.9712 DIHED = 5358.1047 1-4 NB = 1760.5929 1-4 EEL = 24366.5286 VDWAALS = 52203.4049 EELEC = -485078.5127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 257103.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318109.0895 EKtot = 78252.6846 EPtot = -396361.7741 BOND = 1403.7512 ANGLE = 3670.2085 DIHED = 5359.0284 1-4 NB = 1796.5555 1-4 EEL = 24395.1490 VDWAALS = 52440.4461 EELEC = -485426.9130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 257104.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318110.7222 EKtot = 78345.7268 EPtot = -396456.4490 BOND = 1383.9861 ANGLE = 3684.2861 DIHED = 5383.0824 1-4 NB = 1792.3230 1-4 EEL = 24381.3473 VDWAALS = 52695.2974 EELEC = -485776.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 257105.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318111.5579 EKtot = 77766.5231 EPtot = -395878.0810 BOND = 1367.9596 ANGLE = 3696.1029 DIHED = 5437.8814 1-4 NB = 1774.2249 1-4 EEL = 24351.7947 VDWAALS = 51945.9425 EELEC = -484451.9870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 257106.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318111.6229 EKtot = 78165.4211 EPtot = -396277.0440 BOND = 1398.3752 ANGLE = 3623.4441 DIHED = 5389.5448 1-4 NB = 1784.1659 1-4 EEL = 24440.4686 VDWAALS = 52493.1291 EELEC = -485406.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 257107.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318111.0610 EKtot = 78157.5958 EPtot = -396268.6568 BOND = 1378.6237 ANGLE = 3736.9722 DIHED = 5410.1021 1-4 NB = 1773.4906 1-4 EEL = 24373.5295 VDWAALS = 51962.4347 EELEC = -484903.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 257108.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318109.1038 EKtot = 77756.5816 EPtot = -395865.6854 BOND = 1365.6059 ANGLE = 3695.6764 DIHED = 5342.0634 1-4 NB = 1812.0711 1-4 EEL = 24448.3088 VDWAALS = 51965.9955 EELEC = -484495.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 257109.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318110.1669 EKtot = 77894.1936 EPtot = -396004.3605 BOND = 1438.8818 ANGLE = 3673.0932 DIHED = 5334.9890 1-4 NB = 1788.4937 1-4 EEL = 24408.3246 VDWAALS = 52577.3286 EELEC = -485225.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 257110.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318112.0307 EKtot = 78170.6075 EPtot = -396282.6382 BOND = 1352.7567 ANGLE = 3810.8085 DIHED = 5361.1555 1-4 NB = 1796.8931 1-4 EEL = 24403.9425 VDWAALS = 52737.5430 EELEC = -485745.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 257111.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318111.2234 EKtot = 78111.0092 EPtot = -396222.2325 BOND = 1373.3927 ANGLE = 3708.2816 DIHED = 5405.5921 1-4 NB = 1808.1962 1-4 EEL = 24405.9515 VDWAALS = 52217.9297 EELEC = -485141.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 257112.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318110.8723 EKtot = 78098.1919 EPtot = -396209.0642 BOND = 1378.0556 ANGLE = 3765.3374 DIHED = 5416.9540 1-4 NB = 1818.3329 1-4 EEL = 24318.4241 VDWAALS = 52522.9968 EELEC = -485429.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7324E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 257113.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318111.5531 EKtot = 78323.3987 EPtot = -396434.9518 BOND = 1389.5598 ANGLE = 3697.5903 DIHED = 5361.1999 1-4 NB = 1767.0020 1-4 EEL = 24358.5564 VDWAALS = 52255.5904 EELEC = -485264.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 257114.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318112.4279 EKtot = 77953.2221 EPtot = -396065.6500 BOND = 1399.9837 ANGLE = 3728.4518 DIHED = 5363.5131 1-4 NB = 1790.4966 1-4 EEL = 24384.6807 VDWAALS = 52390.7402 EELEC = -485123.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 257115.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318111.6731 EKtot = 77872.6038 EPtot = -395984.2769 BOND = 1349.5117 ANGLE = 3662.6087 DIHED = 5371.0828 1-4 NB = 1794.3679 1-4 EEL = 24388.6274 VDWAALS = 52149.3536 EELEC = -484699.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 257116.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318112.4230 EKtot = 78374.8243 EPtot = -396487.2473 BOND = 1410.3749 ANGLE = 3621.7042 DIHED = 5363.8545 1-4 NB = 1791.7166 1-4 EEL = 24393.7152 VDWAALS = 52330.1351 EELEC = -485398.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 257117.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318111.3442 EKtot = 78030.8883 EPtot = -396142.2326 BOND = 1397.5716 ANGLE = 3710.8412 DIHED = 5360.9359 1-4 NB = 1785.9496 1-4 EEL = 24403.7082 VDWAALS = 52572.4858 EELEC = -485373.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 257118.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318111.5576 EKtot = 78234.1498 EPtot = -396345.7073 BOND = 1404.5431 ANGLE = 3638.9096 DIHED = 5371.8332 1-4 NB = 1821.2473 1-4 EEL = 24395.1314 VDWAALS = 52713.9259 EELEC = -485691.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 257119.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318110.3726 EKtot = 77844.6412 EPtot = -395955.0138 BOND = 1362.8021 ANGLE = 3703.3548 DIHED = 5368.9818 1-4 NB = 1807.8105 1-4 EEL = 24417.2793 VDWAALS = 52785.1041 EELEC = -485400.3465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 257120.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318109.9379 EKtot = 77916.1151 EPtot = -396026.0530 BOND = 1399.0373 ANGLE = 3742.7932 DIHED = 5391.4331 1-4 NB = 1811.0078 1-4 EEL = 24410.2647 VDWAALS = 52239.5812 EELEC = -485020.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 257121.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318110.9091 EKtot = 77842.1478 EPtot = -395953.0568 BOND = 1419.3178 ANGLE = 3708.6245 DIHED = 5393.5802 1-4 NB = 1790.0768 1-4 EEL = 24335.7998 VDWAALS = 52239.9623 EELEC = -484840.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 257122.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318109.9520 EKtot = 78043.3386 EPtot = -396153.2906 BOND = 1415.4229 ANGLE = 3630.5046 DIHED = 5366.2590 1-4 NB = 1800.0952 1-4 EEL = 24408.8140 VDWAALS = 52504.6060 EELEC = -485278.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 257123.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318111.7227 EKtot = 78211.3834 EPtot = -396323.1061 BOND = 1392.0123 ANGLE = 3638.5661 DIHED = 5379.3873 1-4 NB = 1776.5249 1-4 EEL = 24333.9732 VDWAALS = 52038.1810 EELEC = -484881.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 257124.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318112.3349 EKtot = 78070.1863 EPtot = -396182.5211 BOND = 1437.9471 ANGLE = 3691.8540 DIHED = 5391.6671 1-4 NB = 1770.3005 1-4 EEL = 24389.2360 VDWAALS = 52500.4812 EELEC = -485364.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 257125.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318110.2567 EKtot = 78121.3391 EPtot = -396231.5957 BOND = 1388.4705 ANGLE = 3710.7641 DIHED = 5391.8727 1-4 NB = 1785.4982 1-4 EEL = 24382.3101 VDWAALS = 52253.4761 EELEC = -485143.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 257126.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.1893 EKtot = 78185.2135 EPtot = -396295.4029 BOND = 1410.4995 ANGLE = 3717.2164 DIHED = 5341.7094 1-4 NB = 1756.3426 1-4 EEL = 24320.8904 VDWAALS = 52397.7074 EELEC = -485239.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 257127.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318111.4487 EKtot = 78206.3095 EPtot = -396317.7582 BOND = 1418.6442 ANGLE = 3687.5781 DIHED = 5331.7474 1-4 NB = 1792.3539 1-4 EEL = 24386.5660 VDWAALS = 52288.1959 EELEC = -485222.8437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 257128.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318111.9149 EKtot = 78162.2769 EPtot = -396274.1918 BOND = 1403.5288 ANGLE = 3624.1242 DIHED = 5413.3027 1-4 NB = 1779.4430 1-4 EEL = 24413.3234 VDWAALS = 52334.0292 EELEC = -485241.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 257129.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318112.3441 EKtot = 78272.3821 EPtot = -396384.7262 BOND = 1368.7296 ANGLE = 3645.3778 DIHED = 5362.1836 1-4 NB = 1786.1580 1-4 EEL = 24344.8849 VDWAALS = 52898.2662 EELEC = -485790.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 257130.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318110.7144 EKtot = 77673.1485 EPtot = -395783.8629 BOND = 1440.9561 ANGLE = 3708.3022 DIHED = 5336.1538 1-4 NB = 1777.5832 1-4 EEL = 24335.9860 VDWAALS = 52463.6428 EELEC = -484846.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 257131.000 TEMP(K) = 300.03 PRESS = 0.0 Etot = -318111.1835 EKtot = 77705.0239 EPtot = -395816.2074 BOND = 1397.4156 ANGLE = 3754.6753 DIHED = 5324.5427 1-4 NB = 1788.7194 1-4 EEL = 24374.5042 VDWAALS = 52147.3481 EELEC = -484603.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 257132.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318111.8606 EKtot = 78137.4151 EPtot = -396249.2756 BOND = 1441.6765 ANGLE = 3714.4116 DIHED = 5398.9598 1-4 NB = 1803.1053 1-4 EEL = 24355.0850 VDWAALS = 52677.5808 EELEC = -485640.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 257133.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318110.3671 EKtot = 78148.8023 EPtot = -396259.1694 BOND = 1397.0919 ANGLE = 3705.2141 DIHED = 5344.4263 1-4 NB = 1752.6996 1-4 EEL = 24352.5733 VDWAALS = 52603.8581 EELEC = -485415.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 257134.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318110.9972 EKtot = 78068.6547 EPtot = -396179.6519 BOND = 1365.8370 ANGLE = 3648.7385 DIHED = 5394.8266 1-4 NB = 1782.2472 1-4 EEL = 24442.0588 VDWAALS = 53007.0804 EELEC = -485820.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 257135.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318110.4463 EKtot = 78058.9956 EPtot = -396169.4418 BOND = 1365.0518 ANGLE = 3668.5471 DIHED = 5375.1642 1-4 NB = 1814.4259 1-4 EEL = 24482.4044 VDWAALS = 52274.9117 EELEC = -485149.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 257136.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318109.4103 EKtot = 78023.6661 EPtot = -396133.0764 BOND = 1409.5541 ANGLE = 3712.1252 DIHED = 5371.5794 1-4 NB = 1787.4730 1-4 EEL = 24339.9070 VDWAALS = 52484.3319 EELEC = -485238.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 257137.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318112.0604 EKtot = 78082.5492 EPtot = -396194.6096 BOND = 1347.3534 ANGLE = 3676.6990 DIHED = 5390.6241 1-4 NB = 1789.6609 1-4 EEL = 24377.0551 VDWAALS = 52617.4695 EELEC = -485393.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 257138.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318110.1030 EKtot = 78263.2819 EPtot = -396373.3850 BOND = 1422.7993 ANGLE = 3697.7849 DIHED = 5410.8494 1-4 NB = 1782.9896 1-4 EEL = 24381.1501 VDWAALS = 52464.8996 EELEC = -485533.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 257139.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318110.3452 EKtot = 78008.7561 EPtot = -396119.1014 BOND = 1438.4826 ANGLE = 3709.9048 DIHED = 5380.4280 1-4 NB = 1774.5799 1-4 EEL = 24324.1556 VDWAALS = 52495.7314 EELEC = -485242.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 257140.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318110.8759 EKtot = 77825.6883 EPtot = -395936.5642 BOND = 1359.4308 ANGLE = 3735.0104 DIHED = 5379.2973 1-4 NB = 1806.8039 1-4 EEL = 24344.4994 VDWAALS = 52326.0239 EELEC = -484887.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 257141.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318110.3286 EKtot = 78183.5149 EPtot = -396293.8435 BOND = 1377.1154 ANGLE = 3729.2177 DIHED = 5349.7341 1-4 NB = 1780.8550 1-4 EEL = 24360.3660 VDWAALS = 52302.3108 EELEC = -485193.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 257142.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318111.2154 EKtot = 78274.0606 EPtot = -396385.2760 BOND = 1370.0459 ANGLE = 3651.6796 DIHED = 5366.8375 1-4 NB = 1796.6064 1-4 EEL = 24419.6582 VDWAALS = 52722.2127 EELEC = -485712.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 257143.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318110.0499 EKtot = 78026.0141 EPtot = -396136.0640 BOND = 1430.7234 ANGLE = 3703.0713 DIHED = 5375.1175 1-4 NB = 1792.5739 1-4 EEL = 24384.6175 VDWAALS = 52809.6980 EELEC = -485631.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 257144.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318110.9463 EKtot = 78317.4395 EPtot = -396428.3858 BOND = 1375.7757 ANGLE = 3773.3108 DIHED = 5353.8166 1-4 NB = 1793.1572 1-4 EEL = 24365.9528 VDWAALS = 52391.6714 EELEC = -485482.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7353E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 257145.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318111.6023 EKtot = 78180.9887 EPtot = -396292.5910 BOND = 1361.7829 ANGLE = 3730.6944 DIHED = 5385.3044 1-4 NB = 1784.4906 1-4 EEL = 24312.5332 VDWAALS = 52109.2451 EELEC = -484976.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 257146.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318111.9747 EKtot = 78373.8661 EPtot = -396485.8409 BOND = 1402.2456 ANGLE = 3638.8147 DIHED = 5354.9523 1-4 NB = 1775.9748 1-4 EEL = 24392.8090 VDWAALS = 52814.6342 EELEC = -485865.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 257147.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318110.7281 EKtot = 77997.0164 EPtot = -396107.7445 BOND = 1403.0897 ANGLE = 3699.6748 DIHED = 5390.2916 1-4 NB = 1806.0397 1-4 EEL = 24416.4306 VDWAALS = 52370.3248 EELEC = -485193.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 257148.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318111.6778 EKtot = 78255.4915 EPtot = -396367.1693 BOND = 1362.6205 ANGLE = 3668.3070 DIHED = 5392.0305 1-4 NB = 1821.3969 1-4 EEL = 24382.1381 VDWAALS = 52437.6699 EELEC = -485431.3323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 257149.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318109.9281 EKtot = 77913.2426 EPtot = -396023.1707 BOND = 1437.3129 ANGLE = 3672.0728 DIHED = 5375.8843 1-4 NB = 1790.8909 1-4 EEL = 24397.0444 VDWAALS = 52319.0695 EELEC = -485015.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 257150.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318109.7810 EKtot = 78177.6000 EPtot = -396287.3809 BOND = 1443.4273 ANGLE = 3764.2852 DIHED = 5330.4260 1-4 NB = 1782.3143 1-4 EEL = 24397.2314 VDWAALS = 52667.9810 EELEC = -485673.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 257151.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318110.0459 EKtot = 78235.6048 EPtot = -396345.6507 BOND = 1444.7929 ANGLE = 3781.8149 DIHED = 5380.7974 1-4 NB = 1776.3320 1-4 EEL = 24326.3995 VDWAALS = 52340.2534 EELEC = -485396.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 257152.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318112.5534 EKtot = 78043.2078 EPtot = -396155.7613 BOND = 1398.5345 ANGLE = 3701.5986 DIHED = 5375.0010 1-4 NB = 1810.4612 1-4 EEL = 24402.9182 VDWAALS = 52580.1335 EELEC = -485424.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 257153.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318112.3532 EKtot = 78428.1214 EPtot = -396540.4746 BOND = 1419.8721 ANGLE = 3666.7544 DIHED = 5366.1342 1-4 NB = 1770.3468 1-4 EEL = 24344.2275 VDWAALS = 52596.9074 EELEC = -485704.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 257154.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318112.4069 EKtot = 77998.8176 EPtot = -396111.2245 BOND = 1423.6876 ANGLE = 3777.1081 DIHED = 5411.9659 1-4 NB = 1764.6772 1-4 EEL = 24284.7783 VDWAALS = 51979.6652 EELEC = -484753.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 257155.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318110.6686 EKtot = 77979.9938 EPtot = -396090.6624 BOND = 1379.0819 ANGLE = 3746.9933 DIHED = 5370.3565 1-4 NB = 1797.9071 1-4 EEL = 24417.0173 VDWAALS = 52308.4165 EELEC = -485110.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 257156.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318110.3692 EKtot = 77973.9852 EPtot = -396084.3545 BOND = 1384.7836 ANGLE = 3683.5931 DIHED = 5333.0327 1-4 NB = 1793.5511 1-4 EEL = 24434.6822 VDWAALS = 52183.2980 EELEC = -484897.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 257157.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318111.2382 EKtot = 78041.1322 EPtot = -396152.3704 BOND = 1367.4025 ANGLE = 3750.6685 DIHED = 5344.3705 1-4 NB = 1786.6120 1-4 EEL = 24319.9364 VDWAALS = 52463.8295 EELEC = -485185.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 257158.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318110.0049 EKtot = 78287.7521 EPtot = -396397.7570 BOND = 1358.7064 ANGLE = 3769.7832 DIHED = 5343.5084 1-4 NB = 1762.8964 1-4 EEL = 24377.2342 VDWAALS = 52057.7982 EELEC = -485067.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 257159.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318110.2775 EKtot = 78002.1185 EPtot = -396112.3960 BOND = 1429.4943 ANGLE = 3736.6515 DIHED = 5326.3922 1-4 NB = 1776.1348 1-4 EEL = 24337.7693 VDWAALS = 52620.5814 EELEC = -485339.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 257160.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318110.8230 EKtot = 78172.7500 EPtot = -396283.5731 BOND = 1388.8963 ANGLE = 3690.2230 DIHED = 5380.6212 1-4 NB = 1784.8663 1-4 EEL = 24343.1389 VDWAALS = 52099.4042 EELEC = -484970.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 257161.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318110.8574 EKtot = 78165.9702 EPtot = -396276.8276 BOND = 1422.2111 ANGLE = 3639.7698 DIHED = 5315.6079 1-4 NB = 1771.8732 1-4 EEL = 24351.2317 VDWAALS = 52309.6027 EELEC = -485087.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 257162.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318109.9053 EKtot = 78054.1578 EPtot = -396164.0631 BOND = 1386.2641 ANGLE = 3722.0135 DIHED = 5367.7601 1-4 NB = 1760.2637 1-4 EEL = 24362.7750 VDWAALS = 52321.1398 EELEC = -485084.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 257163.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318112.7147 EKtot = 78247.8623 EPtot = -396360.5770 BOND = 1350.0272 ANGLE = 3707.0010 DIHED = 5387.8181 1-4 NB = 1795.0728 1-4 EEL = 24328.4017 VDWAALS = 52264.8974 EELEC = -485193.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 257164.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318110.1478 EKtot = 78336.4178 EPtot = -396446.5656 BOND = 1427.6716 ANGLE = 3617.0440 DIHED = 5365.7061 1-4 NB = 1777.3479 1-4 EEL = 24364.6254 VDWAALS = 52494.5136 EELEC = -485493.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 257165.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318111.3431 EKtot = 78393.6297 EPtot = -396504.9728 BOND = 1395.3608 ANGLE = 3691.7473 DIHED = 5350.3015 1-4 NB = 1774.3998 1-4 EEL = 24244.5743 VDWAALS = 51445.7465 EELEC = -484407.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 257166.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318109.1707 EKtot = 77996.5399 EPtot = -396105.7106 BOND = 1386.3172 ANGLE = 3641.6268 DIHED = 5368.1601 1-4 NB = 1767.9592 1-4 EEL = 24334.1443 VDWAALS = 52641.4578 EELEC = -485245.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 257167.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318111.6866 EKtot = 78279.8802 EPtot = -396391.5668 BOND = 1354.3209 ANGLE = 3659.6470 DIHED = 5371.2372 1-4 NB = 1797.6284 1-4 EEL = 24362.4933 VDWAALS = 52584.3151 EELEC = -485521.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 257168.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318108.7394 EKtot = 77916.5009 EPtot = -396025.2402 BOND = 1392.9919 ANGLE = 3696.1627 DIHED = 5380.0002 1-4 NB = 1798.9066 1-4 EEL = 24344.4687 VDWAALS = 52743.3851 EELEC = -485381.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 257169.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318109.9867 EKtot = 78462.5279 EPtot = -396572.5146 BOND = 1352.3244 ANGLE = 3635.7577 DIHED = 5385.9127 1-4 NB = 1806.2065 1-4 EEL = 24322.6474 VDWAALS = 52371.3172 EELEC = -485446.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 257170.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318111.0010 EKtot = 78010.2677 EPtot = -396121.2687 BOND = 1396.9247 ANGLE = 3680.7998 DIHED = 5362.3926 1-4 NB = 1791.0306 1-4 EEL = 24364.1924 VDWAALS = 52581.7143 EELEC = -485298.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 257171.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318110.2069 EKtot = 78175.9369 EPtot = -396286.1437 BOND = 1350.1581 ANGLE = 3673.2360 DIHED = 5326.5633 1-4 NB = 1767.4131 1-4 EEL = 24383.6273 VDWAALS = 52679.7894 EELEC = -485466.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 257172.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318110.2754 EKtot = 78027.7603 EPtot = -396138.0357 BOND = 1401.9136 ANGLE = 3581.8385 DIHED = 5319.5954 1-4 NB = 1786.1806 1-4 EEL = 24317.5997 VDWAALS = 52315.9893 EELEC = -484861.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 257173.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318110.7681 EKtot = 78271.9362 EPtot = -396382.7043 BOND = 1409.2091 ANGLE = 3743.4911 DIHED = 5431.4836 1-4 NB = 1775.0299 1-4 EEL = 24316.4243 VDWAALS = 52523.1781 EELEC = -485581.5204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 257174.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318110.4732 EKtot = 78150.8938 EPtot = -396261.3670 BOND = 1403.5031 ANGLE = 3583.3629 DIHED = 5383.4513 1-4 NB = 1824.0076 1-4 EEL = 24384.9930 VDWAALS = 52865.3218 EELEC = -485706.0067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 257175.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318109.9167 EKtot = 78157.0016 EPtot = -396266.9183 BOND = 1397.4562 ANGLE = 3692.8533 DIHED = 5408.1564 1-4 NB = 1787.4693 1-4 EEL = 24280.4755 VDWAALS = 52455.5647 EELEC = -485288.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 257176.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318108.0772 EKtot = 78065.4247 EPtot = -396173.5019 BOND = 1389.0444 ANGLE = 3640.9447 DIHED = 5388.8082 1-4 NB = 1794.6889 1-4 EEL = 24344.8978 VDWAALS = 52094.9488 EELEC = -484826.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 257177.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318110.8406 EKtot = 78063.9608 EPtot = -396174.8014 BOND = 1394.1657 ANGLE = 3670.6230 DIHED = 5407.5024 1-4 NB = 1805.3566 1-4 EEL = 24346.9103 VDWAALS = 52644.3231 EELEC = -485443.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 257178.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318109.8975 EKtot = 77771.8525 EPtot = -395881.7500 BOND = 1403.5643 ANGLE = 3704.7735 DIHED = 5362.4038 1-4 NB = 1775.9808 1-4 EEL = 24298.5205 VDWAALS = 52387.0343 EELEC = -484814.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 257179.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318111.8106 EKtot = 77825.8167 EPtot = -395937.6273 BOND = 1394.8296 ANGLE = 3714.6847 DIHED = 5335.7724 1-4 NB = 1790.8476 1-4 EEL = 24308.3488 VDWAALS = 52282.1149 EELEC = -484764.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 257180.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318111.5977 EKtot = 78035.8727 EPtot = -396147.4705 BOND = 1408.3547 ANGLE = 3755.9802 DIHED = 5371.9076 1-4 NB = 1768.3663 1-4 EEL = 24331.4376 VDWAALS = 52765.7022 EELEC = -485549.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 257181.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318110.6286 EKtot = 77944.7141 EPtot = -396055.3426 BOND = 1384.6179 ANGLE = 3725.7257 DIHED = 5414.2831 1-4 NB = 1779.5021 1-4 EEL = 24259.1634 VDWAALS = 52689.9764 EELEC = -485308.6113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 257182.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318109.1693 EKtot = 77910.2706 EPtot = -396019.4399 BOND = 1427.8031 ANGLE = 3741.8380 DIHED = 5363.2920 1-4 NB = 1771.5638 1-4 EEL = 24339.0523 VDWAALS = 52677.2501 EELEC = -485340.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 257183.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318111.0769 EKtot = 78248.7276 EPtot = -396359.8045 BOND = 1420.0882 ANGLE = 3679.1328 DIHED = 5372.6362 1-4 NB = 1787.8058 1-4 EEL = 24305.6069 VDWAALS = 52238.9059 EELEC = -485163.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 257184.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318110.8505 EKtot = 78157.2184 EPtot = -396268.0689 BOND = 1385.3039 ANGLE = 3684.9285 DIHED = 5359.1537 1-4 NB = 1821.5442 1-4 EEL = 24331.2340 VDWAALS = 52086.8143 EELEC = -484937.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 257185.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318112.6903 EKtot = 78255.6090 EPtot = -396368.2993 BOND = 1375.3151 ANGLE = 3705.7016 DIHED = 5355.1424 1-4 NB = 1811.7763 1-4 EEL = 24347.3542 VDWAALS = 52125.7106 EELEC = -485089.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 257186.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318110.4371 EKtot = 77959.9653 EPtot = -396070.4024 BOND = 1405.9227 ANGLE = 3698.0597 DIHED = 5404.1081 1-4 NB = 1757.6497 1-4 EEL = 24277.9758 VDWAALS = 52532.1527 EELEC = -485146.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 257187.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318110.3645 EKtot = 78066.5908 EPtot = -396176.9552 BOND = 1384.2210 ANGLE = 3673.6328 DIHED = 5410.0663 1-4 NB = 1788.7685 1-4 EEL = 24377.0112 VDWAALS = 52094.6800 EELEC = -484905.3350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 257188.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318111.6257 EKtot = 78113.3367 EPtot = -396224.9624 BOND = 1360.2388 ANGLE = 3606.5221 DIHED = 5383.9674 1-4 NB = 1789.9620 1-4 EEL = 24306.8403 VDWAALS = 52594.5621 EELEC = -485267.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 257189.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318109.8257 EKtot = 78079.4288 EPtot = -396189.2545 BOND = 1406.4153 ANGLE = 3695.6375 DIHED = 5379.7964 1-4 NB = 1814.3971 1-4 EEL = 24339.3641 VDWAALS = 52398.0670 EELEC = -485222.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 257190.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318109.0068 EKtot = 78327.0438 EPtot = -396436.0505 BOND = 1438.2806 ANGLE = 3680.0081 DIHED = 5349.1614 1-4 NB = 1777.3599 1-4 EEL = 24369.8880 VDWAALS = 52403.3531 EELEC = -485454.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 257191.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318111.3261 EKtot = 78095.2909 EPtot = -396206.6170 BOND = 1406.6954 ANGLE = 3728.7475 DIHED = 5347.9288 1-4 NB = 1782.5262 1-4 EEL = 24345.9625 VDWAALS = 52338.7362 EELEC = -485157.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 257192.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318111.2730 EKtot = 78034.3830 EPtot = -396145.6560 BOND = 1395.6163 ANGLE = 3694.3636 DIHED = 5331.7985 1-4 NB = 1783.1127 1-4 EEL = 24354.9713 VDWAALS = 52175.0243 EELEC = -484880.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 257193.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318112.1091 EKtot = 78107.7661 EPtot = -396219.8752 BOND = 1326.3541 ANGLE = 3703.0659 DIHED = 5370.2257 1-4 NB = 1808.5135 1-4 EEL = 24365.9326 VDWAALS = 52248.4155 EELEC = -485042.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 257194.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318112.0448 EKtot = 78324.1126 EPtot = -396436.1574 BOND = 1353.2790 ANGLE = 3668.5826 DIHED = 5389.7892 1-4 NB = 1807.1313 1-4 EEL = 24356.6173 VDWAALS = 52341.3441 EELEC = -485352.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 257195.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318109.9778 EKtot = 78022.7569 EPtot = -396132.7347 BOND = 1390.2855 ANGLE = 3765.7624 DIHED = 5367.9521 1-4 NB = 1765.3021 1-4 EEL = 24329.2938 VDWAALS = 52305.2712 EELEC = -485056.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 257196.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318109.9008 EKtot = 78001.8114 EPtot = -396111.7121 BOND = 1360.6784 ANGLE = 3739.5037 DIHED = 5380.4580 1-4 NB = 1829.9706 1-4 EEL = 24374.7018 VDWAALS = 52703.0658 EELEC = -485500.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 257197.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318113.1710 EKtot = 78227.0268 EPtot = -396340.1978 BOND = 1391.4050 ANGLE = 3713.4532 DIHED = 5451.1330 1-4 NB = 1756.0922 1-4 EEL = 24352.2656 VDWAALS = 52268.0978 EELEC = -485272.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 257198.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318111.5418 EKtot = 78212.6971 EPtot = -396324.2390 BOND = 1431.8769 ANGLE = 3754.1537 DIHED = 5334.5058 1-4 NB = 1783.8874 1-4 EEL = 24335.8777 VDWAALS = 52763.3003 EELEC = -485727.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 257199.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318112.6342 EKtot = 78002.5599 EPtot = -396115.1941 BOND = 1379.9367 ANGLE = 3684.6792 DIHED = 5354.8226 1-4 NB = 1820.9047 1-4 EEL = 24343.8425 VDWAALS = 52594.7101 EELEC = -485294.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 257200.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318111.8190 EKtot = 78285.8036 EPtot = -396397.6225 BOND = 1369.0113 ANGLE = 3658.2353 DIHED = 5379.6348 1-4 NB = 1796.8167 1-4 EEL = 24347.9339 VDWAALS = 52648.9248 EELEC = -485598.1793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 257201.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318110.0981 EKtot = 78290.4978 EPtot = -396400.5959 BOND = 1350.3893 ANGLE = 3669.0456 DIHED = 5385.8814 1-4 NB = 1784.3937 1-4 EEL = 24379.5177 VDWAALS = 52566.9079 EELEC = -485536.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 257202.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318110.3971 EKtot = 78127.3382 EPtot = -396237.7352 BOND = 1351.1896 ANGLE = 3798.1848 DIHED = 5405.3247 1-4 NB = 1779.3480 1-4 EEL = 24360.6849 VDWAALS = 52570.6051 EELEC = -485503.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 257203.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318112.2341 EKtot = 78373.9852 EPtot = -396486.2193 BOND = 1363.1217 ANGLE = 3699.9061 DIHED = 5366.1686 1-4 NB = 1816.1780 1-4 EEL = 24399.5081 VDWAALS = 52730.4965 EELEC = -485861.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 257204.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318110.4525 EKtot = 78140.4512 EPtot = -396250.9037 BOND = 1416.5634 ANGLE = 3646.1329 DIHED = 5379.3185 1-4 NB = 1777.4686 1-4 EEL = 24331.0720 VDWAALS = 52036.1540 EELEC = -484837.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 257205.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318110.3748 EKtot = 77927.9692 EPtot = -396038.3440 BOND = 1360.4149 ANGLE = 3827.2281 DIHED = 5379.7892 1-4 NB = 1783.3124 1-4 EEL = 24367.1617 VDWAALS = 52695.6064 EELEC = -485451.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 257206.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318111.8776 EKtot = 78388.8128 EPtot = -396500.6903 BOND = 1383.1155 ANGLE = 3689.6807 DIHED = 5384.7392 1-4 NB = 1783.6846 1-4 EEL = 24452.2072 VDWAALS = 52126.2519 EELEC = -485320.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 257207.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318111.0285 EKtot = 78268.3594 EPtot = -396379.3878 BOND = 1377.2629 ANGLE = 3840.0219 DIHED = 5372.7586 1-4 NB = 1750.9056 1-4 EEL = 24284.3586 VDWAALS = 52436.2727 EELEC = -485440.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 257208.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318111.4106 EKtot = 77915.2373 EPtot = -396026.6479 BOND = 1404.3970 ANGLE = 3774.7413 DIHED = 5360.7735 1-4 NB = 1781.1645 1-4 EEL = 24326.8340 VDWAALS = 53315.4568 EELEC = -485990.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 257209.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318112.1216 EKtot = 77894.2521 EPtot = -396006.3738 BOND = 1367.7024 ANGLE = 3646.6934 DIHED = 5399.1350 1-4 NB = 1822.8792 1-4 EEL = 24436.7039 VDWAALS = 52327.0867 EELEC = -485006.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 257210.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318112.2817 EKtot = 78302.8293 EPtot = -396415.1110 BOND = 1432.4785 ANGLE = 3790.1865 DIHED = 5385.2470 1-4 NB = 1769.9403 1-4 EEL = 24295.1973 VDWAALS = 52671.8011 EELEC = -485759.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 257211.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318111.7327 EKtot = 78183.8727 EPtot = -396295.6054 BOND = 1408.0527 ANGLE = 3777.7460 DIHED = 5389.8489 1-4 NB = 1773.2632 1-4 EEL = 24290.7222 VDWAALS = 52472.1176 EELEC = -485407.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 257212.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318110.7713 EKtot = 78269.9579 EPtot = -396380.7292 BOND = 1354.5849 ANGLE = 3842.6994 DIHED = 5351.7683 1-4 NB = 1803.1500 1-4 EEL = 24366.7461 VDWAALS = 52567.6795 EELEC = -485667.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 257213.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318110.8725 EKtot = 77992.2124 EPtot = -396103.0850 BOND = 1435.9344 ANGLE = 3703.3910 DIHED = 5412.9412 1-4 NB = 1780.7797 1-4 EEL = 24305.7399 VDWAALS = 52396.0758 EELEC = -485137.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 257214.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318111.3101 EKtot = 78038.5517 EPtot = -396149.8618 BOND = 1405.2462 ANGLE = 3664.8074 DIHED = 5397.5192 1-4 NB = 1786.5564 1-4 EEL = 24299.1492 VDWAALS = 52552.7304 EELEC = -485255.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 257215.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318110.9679 EKtot = 78059.1287 EPtot = -396170.0966 BOND = 1404.3090 ANGLE = 3731.9851 DIHED = 5379.6700 1-4 NB = 1790.9218 1-4 EEL = 24298.7439 VDWAALS = 52329.4212 EELEC = -485105.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 257216.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318111.0710 EKtot = 78227.1556 EPtot = -396338.2266 BOND = 1378.6187 ANGLE = 3765.0741 DIHED = 5393.8204 1-4 NB = 1769.0260 1-4 EEL = 24337.8553 VDWAALS = 52591.1187 EELEC = -485573.7398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 257217.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318111.0831 EKtot = 78031.3939 EPtot = -396142.4770 BOND = 1371.7290 ANGLE = 3732.7891 DIHED = 5352.7447 1-4 NB = 1812.0708 1-4 EEL = 24269.7412 VDWAALS = 52272.8529 EELEC = -484954.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 257218.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318112.0162 EKtot = 77992.2904 EPtot = -396104.3066 BOND = 1379.4526 ANGLE = 3653.5913 DIHED = 5405.0435 1-4 NB = 1825.8117 1-4 EEL = 24329.3223 VDWAALS = 52603.4399 EELEC = -485300.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 257219.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318111.6105 EKtot = 78413.6431 EPtot = -396525.2535 BOND = 1403.8751 ANGLE = 3736.7306 DIHED = 5394.1956 1-4 NB = 1760.9631 1-4 EEL = 24279.2716 VDWAALS = 52835.4961 EELEC = -485935.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 257220.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318111.3947 EKtot = 78181.8764 EPtot = -396293.2711 BOND = 1373.6572 ANGLE = 3652.0284 DIHED = 5395.1233 1-4 NB = 1806.5468 1-4 EEL = 24331.9012 VDWAALS = 52498.0849 EELEC = -485350.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 257221.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318109.9112 EKtot = 78045.9841 EPtot = -396155.8953 BOND = 1383.8447 ANGLE = 3721.5838 DIHED = 5378.7705 1-4 NB = 1812.0531 1-4 EEL = 24314.2149 VDWAALS = 52731.5305 EELEC = -485497.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 257222.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318111.1403 EKtot = 78127.0458 EPtot = -396238.1861 BOND = 1339.9341 ANGLE = 3763.2199 DIHED = 5383.7282 1-4 NB = 1792.3842 1-4 EEL = 24356.8914 VDWAALS = 51859.9195 EELEC = -484734.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 257223.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318110.2520 EKtot = 77907.0933 EPtot = -396017.3453 BOND = 1414.7254 ANGLE = 3660.7999 DIHED = 5411.4466 1-4 NB = 1781.7138 1-4 EEL = 24338.4437 VDWAALS = 52375.5053 EELEC = -484999.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 257224.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318109.7974 EKtot = 77956.9440 EPtot = -396066.7414 BOND = 1383.6855 ANGLE = 3661.0783 DIHED = 5399.7395 1-4 NB = 1784.6100 1-4 EEL = 24358.4959 VDWAALS = 52129.7339 EELEC = -484784.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 257225.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318111.8250 EKtot = 77710.4524 EPtot = -395822.2773 BOND = 1402.3594 ANGLE = 3722.5346 DIHED = 5372.3747 1-4 NB = 1748.3998 1-4 EEL = 24291.2508 VDWAALS = 52281.4454 EELEC = -484640.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 257226.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318111.8457 EKtot = 78239.4579 EPtot = -396351.3036 BOND = 1315.0585 ANGLE = 3766.6794 DIHED = 5388.6803 1-4 NB = 1796.2156 1-4 EEL = 24321.3817 VDWAALS = 52195.6996 EELEC = -485135.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 257227.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318110.7199 EKtot = 78260.0565 EPtot = -396370.7764 BOND = 1364.3388 ANGLE = 3672.1678 DIHED = 5392.8680 1-4 NB = 1787.8690 1-4 EEL = 24342.3183 VDWAALS = 52052.5226 EELEC = -484982.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 257228.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318111.7611 EKtot = 78083.7480 EPtot = -396195.5090 BOND = 1414.1607 ANGLE = 3766.8490 DIHED = 5373.1785 1-4 NB = 1792.4407 1-4 EEL = 24287.8313 VDWAALS = 52452.5206 EELEC = -485282.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 257229.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318110.1554 EKtot = 78096.1715 EPtot = -396206.3269 BOND = 1351.9999 ANGLE = 3739.4081 DIHED = 5352.1222 1-4 NB = 1764.8043 1-4 EEL = 24335.3341 VDWAALS = 52081.5958 EELEC = -484831.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 257230.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318111.3807 EKtot = 78111.1946 EPtot = -396222.5753 BOND = 1361.3081 ANGLE = 3714.3893 DIHED = 5374.9984 1-4 NB = 1771.0099 1-4 EEL = 24366.3656 VDWAALS = 52451.4423 EELEC = -485262.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 257231.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318110.4945 EKtot = 77973.1657 EPtot = -396083.6602 BOND = 1383.5393 ANGLE = 3753.3440 DIHED = 5369.3827 1-4 NB = 1785.8718 1-4 EEL = 24397.2578 VDWAALS = 52347.3745 EELEC = -485120.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 257232.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318111.6839 EKtot = 78021.1405 EPtot = -396132.8243 BOND = 1420.7930 ANGLE = 3646.0045 DIHED = 5349.5963 1-4 NB = 1773.6204 1-4 EEL = 24347.0506 VDWAALS = 52307.6223 EELEC = -484977.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 257233.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318112.9377 EKtot = 78327.8599 EPtot = -396440.7976 BOND = 1415.7665 ANGLE = 3674.2111 DIHED = 5417.7626 1-4 NB = 1799.0344 1-4 EEL = 24418.0144 VDWAALS = 52333.4579 EELEC = -485499.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 257234.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318110.5772 EKtot = 78025.4651 EPtot = -396136.0423 BOND = 1384.4649 ANGLE = 3718.5200 DIHED = 5395.7624 1-4 NB = 1791.1429 1-4 EEL = 24332.9143 VDWAALS = 52318.7550 EELEC = -485077.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 257235.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318111.3561 EKtot = 78061.4873 EPtot = -396172.8434 BOND = 1391.6595 ANGLE = 3759.3621 DIHED = 5413.0091 1-4 NB = 1768.6122 1-4 EEL = 24365.6539 VDWAALS = 52760.5101 EELEC = -485631.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 257236.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318110.1355 EKtot = 78169.5645 EPtot = -396279.6999 BOND = 1342.3242 ANGLE = 3780.5556 DIHED = 5373.6743 1-4 NB = 1781.8632 1-4 EEL = 24414.4824 VDWAALS = 52030.5689 EELEC = -485003.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 257237.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318110.7623 EKtot = 78226.0537 EPtot = -396336.8161 BOND = 1321.2379 ANGLE = 3792.0568 DIHED = 5341.3475 1-4 NB = 1813.3368 1-4 EEL = 24444.1871 VDWAALS = 52340.1581 EELEC = -485389.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 257238.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318111.3633 EKtot = 78058.4309 EPtot = -396169.7942 BOND = 1364.2947 ANGLE = 3757.1151 DIHED = 5380.0732 1-4 NB = 1768.5913 1-4 EEL = 24283.6464 VDWAALS = 52619.2872 EELEC = -485342.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 257239.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318112.7525 EKtot = 78306.1551 EPtot = -396418.9076 BOND = 1401.3457 ANGLE = 3701.2048 DIHED = 5350.7413 1-4 NB = 1807.5803 1-4 EEL = 24290.3170 VDWAALS = 51937.7909 EELEC = -484907.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 257240.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318110.9600 EKtot = 77967.9017 EPtot = -396078.8616 BOND = 1360.6148 ANGLE = 3673.3944 DIHED = 5369.6449 1-4 NB = 1810.1080 1-4 EEL = 24400.4372 VDWAALS = 52638.8554 EELEC = -485331.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 257241.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318110.2968 EKtot = 78060.6454 EPtot = -396170.9422 BOND = 1372.1169 ANGLE = 3785.6902 DIHED = 5395.3166 1-4 NB = 1773.5632 1-4 EEL = 24338.8384 VDWAALS = 52569.8418 EELEC = -485406.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 257242.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318109.7434 EKtot = 77908.1331 EPtot = -396017.8765 BOND = 1401.7962 ANGLE = 3759.2458 DIHED = 5403.9114 1-4 NB = 1795.9224 1-4 EEL = 24324.7207 VDWAALS = 52084.4410 EELEC = -484787.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 257243.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318112.1795 EKtot = 78145.4575 EPtot = -396257.6370 BOND = 1437.4637 ANGLE = 3626.5380 DIHED = 5409.9439 1-4 NB = 1789.7752 1-4 EEL = 24367.0068 VDWAALS = 52776.7806 EELEC = -485665.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 257244.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318111.2873 EKtot = 78071.0522 EPtot = -396182.3396 BOND = 1357.4368 ANGLE = 3724.8102 DIHED = 5380.2311 1-4 NB = 1788.9055 1-4 EEL = 24347.0494 VDWAALS = 52690.9514 EELEC = -485471.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 257245.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318110.6005 EKtot = 77869.2823 EPtot = -395979.8828 BOND = 1412.1438 ANGLE = 3776.8983 DIHED = 5390.8793 1-4 NB = 1813.9254 1-4 EEL = 24338.7160 VDWAALS = 52626.0498 EELEC = -485338.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 257246.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318112.2095 EKtot = 78320.3900 EPtot = -396432.5994 BOND = 1380.7292 ANGLE = 3709.2170 DIHED = 5386.3479 1-4 NB = 1788.8735 1-4 EEL = 24321.8964 VDWAALS = 52203.0612 EELEC = -485222.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 257247.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318113.0085 EKtot = 78352.6451 EPtot = -396465.6536 BOND = 1370.6966 ANGLE = 3676.1683 DIHED = 5416.6881 1-4 NB = 1801.8588 1-4 EEL = 24357.6261 VDWAALS = 52847.1113 EELEC = -485935.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 257248.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318111.3119 EKtot = 78245.2227 EPtot = -396356.5346 BOND = 1422.2092 ANGLE = 3660.5016 DIHED = 5367.0959 1-4 NB = 1770.3236 1-4 EEL = 24377.3177 VDWAALS = 53063.3829 EELEC = -486017.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 257249.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318111.3157 EKtot = 78186.7473 EPtot = -396298.0630 BOND = 1402.4703 ANGLE = 3742.7779 DIHED = 5383.9207 1-4 NB = 1786.5406 1-4 EEL = 24344.7513 VDWAALS = 51924.2740 EELEC = -484882.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 257250.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318111.5369 EKtot = 78400.5638 EPtot = -396512.1007 BOND = 1420.5062 ANGLE = 3751.4569 DIHED = 5382.6895 1-4 NB = 1804.0516 1-4 EEL = 24318.7939 VDWAALS = 52801.4290 EELEC = -485991.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 257251.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318112.2358 EKtot = 78170.2579 EPtot = -396282.4937 BOND = 1401.9771 ANGLE = 3773.4854 DIHED = 5420.8092 1-4 NB = 1777.2674 1-4 EEL = 24345.1003 VDWAALS = 52219.0600 EELEC = -485220.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 257252.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318109.9719 EKtot = 77816.2616 EPtot = -395926.2335 BOND = 1410.8088 ANGLE = 3700.6471 DIHED = 5387.4029 1-4 NB = 1788.0782 1-4 EEL = 24356.5260 VDWAALS = 52228.9391 EELEC = -484798.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 257253.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.9559 EKtot = 78202.1105 EPtot = -396313.0664 BOND = 1406.4086 ANGLE = 3699.4229 DIHED = 5380.1389 1-4 NB = 1803.5757 1-4 EEL = 24305.7519 VDWAALS = 51735.2195 EELEC = -484643.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 257254.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318110.9376 EKtot = 78169.0877 EPtot = -396280.0253 BOND = 1413.5220 ANGLE = 3680.9586 DIHED = 5386.2150 1-4 NB = 1804.1501 1-4 EEL = 24409.8213 VDWAALS = 52492.0703 EELEC = -485466.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 257255.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318111.1249 EKtot = 78306.9411 EPtot = -396418.0660 BOND = 1454.8595 ANGLE = 3740.4433 DIHED = 5383.3602 1-4 NB = 1804.1835 1-4 EEL = 24371.4267 VDWAALS = 52962.2659 EELEC = -486134.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 257256.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318111.7449 EKtot = 77960.3121 EPtot = -396072.0570 BOND = 1392.3247 ANGLE = 3711.4293 DIHED = 5402.0097 1-4 NB = 1792.1616 1-4 EEL = 24344.8025 VDWAALS = 52535.3200 EELEC = -485250.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 257257.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318110.8157 EKtot = 77952.8651 EPtot = -396063.6808 BOND = 1393.8488 ANGLE = 3657.6915 DIHED = 5394.8426 1-4 NB = 1777.9193 1-4 EEL = 24378.2027 VDWAALS = 52166.0604 EELEC = -484832.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 257258.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318110.9634 EKtot = 78285.9873 EPtot = -396396.9507 BOND = 1400.1194 ANGLE = 3727.8822 DIHED = 5396.2255 1-4 NB = 1802.8784 1-4 EEL = 24382.8024 VDWAALS = 52290.6023 EELEC = -485397.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2727E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 257259.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318110.2817 EKtot = 78290.3113 EPtot = -396400.5930 BOND = 1420.2109 ANGLE = 3705.6144 DIHED = 5401.3136 1-4 NB = 1804.5195 1-4 EEL = 24380.5351 VDWAALS = 52556.7763 EELEC = -485669.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 257260.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318111.6974 EKtot = 78213.3563 EPtot = -396325.0536 BOND = 1396.8661 ANGLE = 3623.8188 DIHED = 5396.7982 1-4 NB = 1798.7659 1-4 EEL = 24317.2488 VDWAALS = 52965.2804 EELEC = -485823.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 257261.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318112.0402 EKtot = 78248.8937 EPtot = -396360.9339 BOND = 1391.5425 ANGLE = 3630.6652 DIHED = 5435.1931 1-4 NB = 1778.9651 1-4 EEL = 24347.9307 VDWAALS = 52332.0929 EELEC = -485277.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 257262.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318110.4314 EKtot = 77765.8636 EPtot = -395876.2950 BOND = 1424.1469 ANGLE = 3725.9197 DIHED = 5361.3922 1-4 NB = 1785.8049 1-4 EEL = 24347.9982 VDWAALS = 52232.6690 EELEC = -484754.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 257263.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318110.9337 EKtot = 77950.8046 EPtot = -396061.7383 BOND = 1362.3159 ANGLE = 3644.6616 DIHED = 5389.5909 1-4 NB = 1822.0912 1-4 EEL = 24417.8914 VDWAALS = 52509.1852 EELEC = -485207.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 257264.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318111.5368 EKtot = 77928.9533 EPtot = -396040.4901 BOND = 1436.1141 ANGLE = 3755.5664 DIHED = 5337.9903 1-4 NB = 1761.2962 1-4 EEL = 24328.7975 VDWAALS = 52047.7966 EELEC = -484708.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 257265.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318112.4574 EKtot = 78237.3983 EPtot = -396349.8557 BOND = 1379.2988 ANGLE = 3650.3260 DIHED = 5386.1375 1-4 NB = 1765.1439 1-4 EEL = 24355.9608 VDWAALS = 52728.7564 EELEC = -485615.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 257266.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318110.3680 EKtot = 77969.6167 EPtot = -396079.9846 BOND = 1389.9087 ANGLE = 3737.1690 DIHED = 5378.4195 1-4 NB = 1785.0314 1-4 EEL = 24373.6809 VDWAALS = 52470.6429 EELEC = -485214.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 257267.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318111.5341 EKtot = 78217.6298 EPtot = -396329.1639 BOND = 1434.0301 ANGLE = 3697.9486 DIHED = 5349.8811 1-4 NB = 1789.3262 1-4 EEL = 24414.8662 VDWAALS = 52178.0285 EELEC = -485193.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 257268.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318112.5456 EKtot = 77905.9969 EPtot = -396018.5426 BOND = 1416.1571 ANGLE = 3589.9586 DIHED = 5394.6043 1-4 NB = 1794.6740 1-4 EEL = 24446.4546 VDWAALS = 52568.8630 EELEC = -485229.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 257269.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318111.5080 EKtot = 78064.3265 EPtot = -396175.8345 BOND = 1419.8588 ANGLE = 3708.6978 DIHED = 5368.5661 1-4 NB = 1788.2525 1-4 EEL = 24370.1480 VDWAALS = 52299.2675 EELEC = -485130.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 257270.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318111.7693 EKtot = 78361.1075 EPtot = -396472.8768 BOND = 1349.2839 ANGLE = 3723.9499 DIHED = 5392.3719 1-4 NB = 1792.1712 1-4 EEL = 24347.6276 VDWAALS = 52713.2352 EELEC = -485791.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 257271.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318109.6810 EKtot = 78079.6209 EPtot = -396189.3019 BOND = 1392.0559 ANGLE = 3734.6966 DIHED = 5392.9187 1-4 NB = 1792.5784 1-4 EEL = 24405.3105 VDWAALS = 52286.9448 EELEC = -485193.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 257272.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318111.7637 EKtot = 77911.4085 EPtot = -396023.1722 BOND = 1401.5914 ANGLE = 3735.6100 DIHED = 5415.8565 1-4 NB = 1795.2757 1-4 EEL = 24329.8438 VDWAALS = 52408.0950 EELEC = -485109.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 257273.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318110.2640 EKtot = 78253.9598 EPtot = -396364.2238 BOND = 1382.4567 ANGLE = 3725.0472 DIHED = 5363.5843 1-4 NB = 1801.1147 1-4 EEL = 24368.2356 VDWAALS = 52137.6078 EELEC = -485142.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 257274.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318111.4929 EKtot = 78282.0121 EPtot = -396393.5050 BOND = 1406.3568 ANGLE = 3655.2855 DIHED = 5371.4876 1-4 NB = 1785.7204 1-4 EEL = 24343.4555 VDWAALS = 52045.1754 EELEC = -485000.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 257275.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318112.4558 EKtot = 77875.2519 EPtot = -395987.7076 BOND = 1383.9406 ANGLE = 3740.4052 DIHED = 5403.7204 1-4 NB = 1778.0426 1-4 EEL = 24326.9481 VDWAALS = 52116.9638 EELEC = -484737.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 257276.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318110.4212 EKtot = 78212.4948 EPtot = -396322.9160 BOND = 1413.8270 ANGLE = 3678.9679 DIHED = 5408.3662 1-4 NB = 1803.9536 1-4 EEL = 24325.2875 VDWAALS = 52286.4925 EELEC = -485239.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 257277.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318111.1493 EKtot = 78187.9589 EPtot = -396299.1082 BOND = 1385.7865 ANGLE = 3655.7544 DIHED = 5439.8178 1-4 NB = 1812.4835 1-4 EEL = 24383.6211 VDWAALS = 52685.6097 EELEC = -485662.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 257278.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318110.4445 EKtot = 77892.1492 EPtot = -396002.5937 BOND = 1406.9552 ANGLE = 3788.3267 DIHED = 5390.2791 1-4 NB = 1761.4337 1-4 EEL = 24346.9952 VDWAALS = 52240.7732 EELEC = -484937.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 257279.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318110.8792 EKtot = 78230.9005 EPtot = -396341.7797 BOND = 1400.2007 ANGLE = 3794.3287 DIHED = 5416.7136 1-4 NB = 1805.8829 1-4 EEL = 24354.1634 VDWAALS = 52287.6465 EELEC = -485400.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 257280.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318109.8373 EKtot = 78182.9888 EPtot = -396292.8261 BOND = 1386.3474 ANGLE = 3820.5149 DIHED = 5358.3994 1-4 NB = 1783.6079 1-4 EEL = 24328.1506 VDWAALS = 52629.4926 EELEC = -485599.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 257281.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318112.7316 EKtot = 78019.6049 EPtot = -396132.3365 BOND = 1415.3166 ANGLE = 3732.8407 DIHED = 5425.4922 1-4 NB = 1782.0801 1-4 EEL = 24339.1612 VDWAALS = 52699.6072 EELEC = -485526.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 257282.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318112.1837 EKtot = 78272.6245 EPtot = -396384.8082 BOND = 1378.0067 ANGLE = 3758.7672 DIHED = 5442.5320 1-4 NB = 1780.0092 1-4 EEL = 24373.4857 VDWAALS = 52920.5736 EELEC = -486038.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 257283.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318111.0621 EKtot = 78193.1038 EPtot = -396304.1659 BOND = 1398.1891 ANGLE = 3772.9444 DIHED = 5393.8123 1-4 NB = 1806.8270 1-4 EEL = 24394.3999 VDWAALS = 52803.3964 EELEC = -485873.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 257284.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318113.4216 EKtot = 78245.3590 EPtot = -396358.7807 BOND = 1386.3415 ANGLE = 3809.8975 DIHED = 5381.1374 1-4 NB = 1780.8002 1-4 EEL = 24375.4628 VDWAALS = 52585.1587 EELEC = -485677.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 257285.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318112.4667 EKtot = 77942.8129 EPtot = -396055.2796 BOND = 1479.7161 ANGLE = 3781.9907 DIHED = 5401.0914 1-4 NB = 1800.1678 1-4 EEL = 24311.3490 VDWAALS = 52194.1152 EELEC = -485023.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 257286.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318113.1276 EKtot = 78082.3731 EPtot = -396195.5007 BOND = 1376.3000 ANGLE = 3748.1308 DIHED = 5415.3560 1-4 NB = 1789.8591 1-4 EEL = 24397.3570 VDWAALS = 53169.4429 EELEC = -486091.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 257287.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318111.9257 EKtot = 78204.1189 EPtot = -396316.0446 BOND = 1386.6765 ANGLE = 3781.5188 DIHED = 5419.1038 1-4 NB = 1774.2895 1-4 EEL = 24362.7594 VDWAALS = 52914.1511 EELEC = -485954.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 257288.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318112.6125 EKtot = 78206.8924 EPtot = -396319.5049 BOND = 1435.3481 ANGLE = 3689.7256 DIHED = 5401.0283 1-4 NB = 1821.9088 1-4 EEL = 24315.8303 VDWAALS = 52507.7134 EELEC = -485491.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 257289.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318110.2651 EKtot = 78218.2930 EPtot = -396328.5581 BOND = 1428.8187 ANGLE = 3709.1722 DIHED = 5367.0917 1-4 NB = 1779.3719 1-4 EEL = 24322.0616 VDWAALS = 52936.7721 EELEC = -485871.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 257290.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318110.8343 EKtot = 78197.5630 EPtot = -396308.3973 BOND = 1415.5295 ANGLE = 3711.5759 DIHED = 5402.2380 1-4 NB = 1809.9105 1-4 EEL = 24319.1660 VDWAALS = 52210.9657 EELEC = -485177.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 257291.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318110.9630 EKtot = 78154.8687 EPtot = -396265.8317 BOND = 1407.9953 ANGLE = 3698.5631 DIHED = 5364.1300 1-4 NB = 1779.9896 1-4 EEL = 24373.4964 VDWAALS = 51909.0188 EELEC = -484799.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 257292.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318110.7527 EKtot = 77950.4740 EPtot = -396061.2267 BOND = 1458.3307 ANGLE = 3668.6365 DIHED = 5387.2587 1-4 NB = 1780.4686 1-4 EEL = 24294.4424 VDWAALS = 52303.0553 EELEC = -484953.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 257293.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318110.5734 EKtot = 77838.3292 EPtot = -395948.9027 BOND = 1425.4725 ANGLE = 3715.1802 DIHED = 5387.3360 1-4 NB = 1792.9837 1-4 EEL = 24345.0874 VDWAALS = 52157.0870 EELEC = -484772.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 257294.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318110.7599 EKtot = 78030.4282 EPtot = -396141.1882 BOND = 1387.9023 ANGLE = 3751.9107 DIHED = 5363.4052 1-4 NB = 1820.4705 1-4 EEL = 24377.5651 VDWAALS = 52376.2197 EELEC = -485218.6616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 257295.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318112.9937 EKtot = 78247.2753 EPtot = -396360.2690 BOND = 1398.0567 ANGLE = 3693.9380 DIHED = 5382.1500 1-4 NB = 1765.6664 1-4 EEL = 24327.0287 VDWAALS = 52000.5245 EELEC = -484927.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 257296.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318110.4470 EKtot = 78473.3219 EPtot = -396583.7689 BOND = 1410.4394 ANGLE = 3618.2336 DIHED = 5395.7167 1-4 NB = 1792.3591 1-4 EEL = 24319.4742 VDWAALS = 52027.3748 EELEC = -485147.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 257297.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318109.9619 EKtot = 78306.9327 EPtot = -396416.8946 BOND = 1413.8043 ANGLE = 3744.6725 DIHED = 5369.8361 1-4 NB = 1784.2109 1-4 EEL = 24375.8906 VDWAALS = 52865.8133 EELEC = -485971.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 257298.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318110.4385 EKtot = 78249.9644 EPtot = -396360.4029 BOND = 1428.4246 ANGLE = 3673.3756 DIHED = 5364.7501 1-4 NB = 1807.7793 1-4 EEL = 24368.6616 VDWAALS = 52616.6755 EELEC = -485620.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 257299.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318110.2917 EKtot = 77917.5365 EPtot = -396027.8282 BOND = 1418.5008 ANGLE = 3706.7067 DIHED = 5356.0558 1-4 NB = 1796.9546 1-4 EEL = 24363.6754 VDWAALS = 52037.1811 EELEC = -484706.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 257300.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318110.8150 EKtot = 78128.1373 EPtot = -396238.9523 BOND = 1422.3085 ANGLE = 3705.6060 DIHED = 5397.6940 1-4 NB = 1783.4651 1-4 EEL = 24323.4635 VDWAALS = 52486.2782 EELEC = -485357.7676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 257301.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318111.3158 EKtot = 78069.8399 EPtot = -396181.1557 BOND = 1406.3361 ANGLE = 3716.5554 DIHED = 5372.4730 1-4 NB = 1786.3397 1-4 EEL = 24384.9030 VDWAALS = 52033.5125 EELEC = -484881.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 257302.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318109.9409 EKtot = 77911.7208 EPtot = -396021.6618 BOND = 1484.1372 ANGLE = 3655.9104 DIHED = 5394.2804 1-4 NB = 1767.1798 1-4 EEL = 24311.5882 VDWAALS = 52221.9448 EELEC = -484856.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 257303.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318113.2038 EKtot = 77903.1324 EPtot = -396016.3362 BOND = 1394.0002 ANGLE = 3631.9384 DIHED = 5396.0454 1-4 NB = 1789.7836 1-4 EEL = 24388.0493 VDWAALS = 51890.9709 EELEC = -484507.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7176E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 257304.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318110.1968 EKtot = 78014.4778 EPtot = -396124.6746 BOND = 1426.1423 ANGLE = 3704.4496 DIHED = 5353.5598 1-4 NB = 1775.0570 1-4 EEL = 24334.8177 VDWAALS = 53359.3644 EELEC = -486078.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 257305.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318111.3561 EKtot = 78111.9425 EPtot = -396223.2986 BOND = 1418.0102 ANGLE = 3746.1266 DIHED = 5354.5362 1-4 NB = 1741.0235 1-4 EEL = 24328.5684 VDWAALS = 52350.4892 EELEC = -485162.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 257306.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318112.0698 EKtot = 78398.3649 EPtot = -396510.4347 BOND = 1383.3300 ANGLE = 3673.6624 DIHED = 5379.9765 1-4 NB = 1777.2598 1-4 EEL = 24363.7956 VDWAALS = 52803.4902 EELEC = -485891.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 257307.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318110.8633 EKtot = 78170.8077 EPtot = -396281.6710 BOND = 1383.0600 ANGLE = 3692.1261 DIHED = 5381.5279 1-4 NB = 1795.9252 1-4 EEL = 24377.6376 VDWAALS = 52824.1905 EELEC = -485736.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 257308.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318111.4624 EKtot = 78015.9837 EPtot = -396127.4460 BOND = 1411.2794 ANGLE = 3676.9461 DIHED = 5409.9083 1-4 NB = 1828.7002 1-4 EEL = 24363.1035 VDWAALS = 52261.9187 EELEC = -485079.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 257309.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318112.0595 EKtot = 78166.4219 EPtot = -396278.4815 BOND = 1393.4605 ANGLE = 3630.0066 DIHED = 5363.6781 1-4 NB = 1790.2915 1-4 EEL = 24486.1739 VDWAALS = 51816.9182 EELEC = -484759.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 257310.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318112.0602 EKtot = 78269.5619 EPtot = -396381.6220 BOND = 1409.1366 ANGLE = 3663.8971 DIHED = 5393.2813 1-4 NB = 1781.4622 1-4 EEL = 24367.8510 VDWAALS = 52116.7020 EELEC = -485113.9522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 257311.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318112.5644 EKtot = 78016.9429 EPtot = -396129.5072 BOND = 1407.9769 ANGLE = 3663.4260 DIHED = 5346.2177 1-4 NB = 1830.9015 1-4 EEL = 24455.9275 VDWAALS = 52451.1935 EELEC = -485285.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 257312.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318112.7587 EKtot = 78094.6162 EPtot = -396207.3749 BOND = 1390.4209 ANGLE = 3754.3170 DIHED = 5397.5069 1-4 NB = 1772.5618 1-4 EEL = 24320.9055 VDWAALS = 52197.4585 EELEC = -485040.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 257313.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318111.3813 EKtot = 78209.5353 EPtot = -396320.9167 BOND = 1424.3394 ANGLE = 3815.6397 DIHED = 5387.9549 1-4 NB = 1782.9100 1-4 EEL = 24316.7459 VDWAALS = 52409.3061 EELEC = -485457.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 257314.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318111.2543 EKtot = 78221.5125 EPtot = -396332.7668 BOND = 1392.1627 ANGLE = 3723.1786 DIHED = 5419.5713 1-4 NB = 1754.3830 1-4 EEL = 24384.3577 VDWAALS = 52437.7191 EELEC = -485444.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 257315.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.2399 EKtot = 78174.6671 EPtot = -396285.9070 BOND = 1375.1776 ANGLE = 3660.5566 DIHED = 5349.7520 1-4 NB = 1791.1614 1-4 EEL = 24379.4222 VDWAALS = 52178.1030 EELEC = -485020.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5365E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 257316.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318111.7325 EKtot = 78131.7402 EPtot = -396243.4727 BOND = 1362.7069 ANGLE = 3763.2213 DIHED = 5345.6223 1-4 NB = 1809.6027 1-4 EEL = 24335.8472 VDWAALS = 52284.0557 EELEC = -485144.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 257317.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318111.5275 EKtot = 78221.3094 EPtot = -396332.8368 BOND = 1372.1374 ANGLE = 3726.2370 DIHED = 5365.0052 1-4 NB = 1798.0172 1-4 EEL = 24274.1025 VDWAALS = 52505.7412 EELEC = -485374.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 257318.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318111.6559 EKtot = 77947.1257 EPtot = -396058.7816 BOND = 1355.3607 ANGLE = 3692.6468 DIHED = 5385.7832 1-4 NB = 1810.8810 1-4 EEL = 24431.1328 VDWAALS = 52304.0663 EELEC = -485038.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 257319.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318111.3131 EKtot = 78205.5614 EPtot = -396316.8745 BOND = 1394.6299 ANGLE = 3719.9830 DIHED = 5365.6512 1-4 NB = 1808.2426 1-4 EEL = 24365.6196 VDWAALS = 52626.6863 EELEC = -485597.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 257320.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318111.5667 EKtot = 78016.7438 EPtot = -396128.3106 BOND = 1400.5624 ANGLE = 3752.1687 DIHED = 5371.0879 1-4 NB = 1776.3587 1-4 EEL = 24395.3760 VDWAALS = 52387.7937 EELEC = -485211.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 257321.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318112.8307 EKtot = 78003.1708 EPtot = -396116.0014 BOND = 1373.7675 ANGLE = 3677.6158 DIHED = 5398.6701 1-4 NB = 1800.5607 1-4 EEL = 24363.9139 VDWAALS = 52629.5869 EELEC = -485360.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 257322.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318111.4755 EKtot = 78303.3970 EPtot = -396414.8725 BOND = 1403.8549 ANGLE = 3603.5508 DIHED = 5367.4386 1-4 NB = 1807.6812 1-4 EEL = 24413.2966 VDWAALS = 52883.8887 EELEC = -485894.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 257323.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318111.5689 EKtot = 77700.5261 EPtot = -395812.0950 BOND = 1347.8752 ANGLE = 3663.5188 DIHED = 5395.3161 1-4 NB = 1816.6301 1-4 EEL = 24338.0030 VDWAALS = 52712.8017 EELEC = -485086.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 257324.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318110.4047 EKtot = 77947.8903 EPtot = -396058.2950 BOND = 1418.1208 ANGLE = 3698.5982 DIHED = 5441.5753 1-4 NB = 1766.0812 1-4 EEL = 24277.3327 VDWAALS = 52464.0937 EELEC = -485124.0970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 257325.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318112.2386 EKtot = 78096.8447 EPtot = -396209.0833 BOND = 1445.8464 ANGLE = 3670.9509 DIHED = 5343.6784 1-4 NB = 1798.8050 1-4 EEL = 24317.4276 VDWAALS = 52183.6384 EELEC = -484969.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 257326.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318112.0361 EKtot = 78173.5853 EPtot = -396285.6214 BOND = 1402.4434 ANGLE = 3670.7305 DIHED = 5374.1051 1-4 NB = 1795.9221 1-4 EEL = 24362.8898 VDWAALS = 52596.8621 EELEC = -485488.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 257327.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318109.6841 EKtot = 78035.7104 EPtot = -396145.3945 BOND = 1395.7618 ANGLE = 3623.0704 DIHED = 5410.6766 1-4 NB = 1772.1022 1-4 EEL = 24317.0340 VDWAALS = 52278.1072 EELEC = -484942.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 257328.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318108.6240 EKtot = 78183.3279 EPtot = -396291.9519 BOND = 1408.7270 ANGLE = 3696.7745 DIHED = 5356.2792 1-4 NB = 1776.6421 1-4 EEL = 24338.8554 VDWAALS = 52823.1479 EELEC = -485692.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 257329.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318112.4823 EKtot = 78203.1733 EPtot = -396315.6556 BOND = 1373.7977 ANGLE = 3654.0321 DIHED = 5381.6954 1-4 NB = 1780.2451 1-4 EEL = 24319.4079 VDWAALS = 52827.6315 EELEC = -485652.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 257330.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318110.9099 EKtot = 78387.0923 EPtot = -396498.0022 BOND = 1419.5404 ANGLE = 3697.3628 DIHED = 5393.4514 1-4 NB = 1765.3975 1-4 EEL = 24293.6352 VDWAALS = 52655.9615 EELEC = -485723.3512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 257331.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318111.4574 EKtot = 77893.5766 EPtot = -396005.0340 BOND = 1390.2849 ANGLE = 3673.2880 DIHED = 5424.3023 1-4 NB = 1798.9056 1-4 EEL = 24304.6510 VDWAALS = 52441.5496 EELEC = -485038.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5928E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 257332.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318111.2449 EKtot = 78018.6183 EPtot = -396129.8632 BOND = 1387.4380 ANGLE = 3659.8369 DIHED = 5384.3241 1-4 NB = 1742.7682 1-4 EEL = 24344.6512 VDWAALS = 52846.9596 EELEC = -485495.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 257333.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318110.7456 EKtot = 78113.0485 EPtot = -396223.7941 BOND = 1375.1367 ANGLE = 3627.6692 DIHED = 5383.0461 1-4 NB = 1804.4245 1-4 EEL = 24335.6299 VDWAALS = 52373.4117 EELEC = -485123.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 257334.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318111.3473 EKtot = 78292.7711 EPtot = -396404.1184 BOND = 1361.0666 ANGLE = 3715.7949 DIHED = 5379.2900 1-4 NB = 1775.8880 1-4 EEL = 24350.6203 VDWAALS = 52713.1324 EELEC = -485699.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 257335.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318110.9326 EKtot = 77999.8280 EPtot = -396110.7606 BOND = 1383.5880 ANGLE = 3766.3136 DIHED = 5376.2783 1-4 NB = 1759.4790 1-4 EEL = 24287.1440 VDWAALS = 52337.5110 EELEC = -485021.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 257336.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318111.2974 EKtot = 77789.8208 EPtot = -395901.1183 BOND = 1399.0935 ANGLE = 3711.7530 DIHED = 5363.9135 1-4 NB = 1781.3756 1-4 EEL = 24318.7764 VDWAALS = 51665.0403 EELEC = -484141.0706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 257337.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318111.0004 EKtot = 78276.7999 EPtot = -396387.8004 BOND = 1381.9569 ANGLE = 3765.9291 DIHED = 5383.2277 1-4 NB = 1792.6073 1-4 EEL = 24352.3397 VDWAALS = 52651.9588 EELEC = -485715.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 257338.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318111.9106 EKtot = 78298.9461 EPtot = -396410.8567 BOND = 1446.0189 ANGLE = 3659.5371 DIHED = 5396.3611 1-4 NB = 1760.1009 1-4 EEL = 24307.8518 VDWAALS = 52264.2587 EELEC = -485244.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 257339.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318112.9321 EKtot = 78378.8414 EPtot = -396491.7736 BOND = 1404.2699 ANGLE = 3686.0617 DIHED = 5347.8359 1-4 NB = 1791.6178 1-4 EEL = 24350.0228 VDWAALS = 52361.8657 EELEC = -485433.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 257340.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.7485 EKtot = 78039.9729 EPtot = -396150.7214 BOND = 1394.1981 ANGLE = 3718.3779 DIHED = 5353.9247 1-4 NB = 1783.4705 1-4 EEL = 24346.1367 VDWAALS = 52552.7473 EELEC = -485299.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 257341.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318110.7556 EKtot = 78175.2128 EPtot = -396285.9684 BOND = 1402.9816 ANGLE = 3684.9663 DIHED = 5407.4864 1-4 NB = 1783.8976 1-4 EEL = 24358.6672 VDWAALS = 52532.8740 EELEC = -485456.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 257342.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318109.7442 EKtot = 78150.3691 EPtot = -396260.1132 BOND = 1464.1837 ANGLE = 3756.7139 DIHED = 5411.5209 1-4 NB = 1778.8594 1-4 EEL = 24329.5722 VDWAALS = 51995.4713 EELEC = -484996.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 257343.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318110.4105 EKtot = 77787.8225 EPtot = -395898.2330 BOND = 1368.8087 ANGLE = 3731.3196 DIHED = 5406.2194 1-4 NB = 1804.8685 1-4 EEL = 24332.7083 VDWAALS = 52319.2167 EELEC = -484861.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 257344.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318112.5262 EKtot = 78237.2640 EPtot = -396349.7902 BOND = 1339.6076 ANGLE = 3703.2841 DIHED = 5356.8201 1-4 NB = 1784.6791 1-4 EEL = 24347.7954 VDWAALS = 52510.3680 EELEC = -485392.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 257345.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318111.4858 EKtot = 78147.7079 EPtot = -396259.1937 BOND = 1374.5275 ANGLE = 3603.3736 DIHED = 5375.9995 1-4 NB = 1793.1891 1-4 EEL = 24424.3722 VDWAALS = 52825.7692 EELEC = -485656.4248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 257346.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318110.0473 EKtot = 78000.3330 EPtot = -396110.3803 BOND = 1385.2211 ANGLE = 3832.8421 DIHED = 5394.4791 1-4 NB = 1791.9056 1-4 EEL = 24339.7241 VDWAALS = 52295.4299 EELEC = -485149.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 257347.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318112.1200 EKtot = 78374.4227 EPtot = -396486.5426 BOND = 1395.7547 ANGLE = 3667.3530 DIHED = 5400.4068 1-4 NB = 1803.3836 1-4 EEL = 24364.0968 VDWAALS = 52933.0238 EELEC = -486050.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 257348.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318112.8225 EKtot = 78125.6865 EPtot = -396238.5090 BOND = 1389.6560 ANGLE = 3719.1381 DIHED = 5373.4703 1-4 NB = 1791.3927 1-4 EEL = 24345.0582 VDWAALS = 52594.2665 EELEC = -485451.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 257349.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318111.8999 EKtot = 78146.2997 EPtot = -396258.1996 BOND = 1376.6055 ANGLE = 3696.7797 DIHED = 5415.0416 1-4 NB = 1776.7874 1-4 EEL = 24444.2026 VDWAALS = 52327.5599 EELEC = -485295.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 257350.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318110.9879 EKtot = 78055.4977 EPtot = -396166.4856 BOND = 1398.6605 ANGLE = 3675.9206 DIHED = 5416.8153 1-4 NB = 1791.9680 1-4 EEL = 24260.2736 VDWAALS = 51976.0912 EELEC = -484686.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 257351.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318109.6495 EKtot = 78208.3108 EPtot = -396317.9603 BOND = 1372.1786 ANGLE = 3747.9957 DIHED = 5398.2001 1-4 NB = 1776.5401 1-4 EEL = 24312.0801 VDWAALS = 51970.3014 EELEC = -484895.2562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 257352.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318110.8389 EKtot = 77793.7406 EPtot = -395904.5796 BOND = 1426.4158 ANGLE = 3606.1651 DIHED = 5443.1155 1-4 NB = 1827.9417 1-4 EEL = 24316.5027 VDWAALS = 52001.8266 EELEC = -484526.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 257353.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318111.0746 EKtot = 77998.7807 EPtot = -396109.8553 BOND = 1433.2028 ANGLE = 3657.8641 DIHED = 5423.7975 1-4 NB = 1786.8410 1-4 EEL = 24355.2269 VDWAALS = 52378.3687 EELEC = -485145.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 257354.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318112.2441 EKtot = 78066.7023 EPtot = -396178.9463 BOND = 1418.5450 ANGLE = 3724.8736 DIHED = 5361.0908 1-4 NB = 1800.8066 1-4 EEL = 24304.7928 VDWAALS = 52094.7045 EELEC = -484883.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 257355.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318110.3731 EKtot = 78239.2638 EPtot = -396349.6369 BOND = 1425.6836 ANGLE = 3681.7670 DIHED = 5358.4542 1-4 NB = 1812.9187 1-4 EEL = 24424.9450 VDWAALS = 52157.6275 EELEC = -485211.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 257356.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318111.8018 EKtot = 78182.0096 EPtot = -396293.8114 BOND = 1385.4458 ANGLE = 3771.1204 DIHED = 5430.1935 1-4 NB = 1783.3633 1-4 EEL = 24261.0155 VDWAALS = 52619.7875 EELEC = -485544.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 257357.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318111.6587 EKtot = 78398.5003 EPtot = -396510.1589 BOND = 1373.5603 ANGLE = 3748.6626 DIHED = 5345.2201 1-4 NB = 1817.4813 1-4 EEL = 24336.2626 VDWAALS = 52739.3766 EELEC = -485870.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 257358.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318110.2923 EKtot = 78120.6324 EPtot = -396230.9247 BOND = 1428.8936 ANGLE = 3681.9026 DIHED = 5365.1965 1-4 NB = 1772.8793 1-4 EEL = 24306.6670 VDWAALS = 52930.6275 EELEC = -485717.0913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 257359.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318111.6405 EKtot = 78099.6678 EPtot = -396211.3083 BOND = 1430.0065 ANGLE = 3631.0920 DIHED = 5361.2672 1-4 NB = 1799.9802 1-4 EEL = 24319.1923 VDWAALS = 52484.7369 EELEC = -485237.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 257360.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318109.9385 EKtot = 77721.5976 EPtot = -395831.5361 BOND = 1421.9874 ANGLE = 3738.4887 DIHED = 5396.6812 1-4 NB = 1809.4332 1-4 EEL = 24377.6726 VDWAALS = 52255.9123 EELEC = -484831.7116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 257361.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318110.9657 EKtot = 77960.9838 EPtot = -396071.9495 BOND = 1386.2165 ANGLE = 3652.6583 DIHED = 5364.7222 1-4 NB = 1800.7142 1-4 EEL = 24364.0852 VDWAALS = 52414.9621 EELEC = -485055.3081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 257362.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318111.1401 EKtot = 78139.2152 EPtot = -396250.3553 BOND = 1383.7014 ANGLE = 3707.3451 DIHED = 5415.6443 1-4 NB = 1776.8663 1-4 EEL = 24331.7409 VDWAALS = 52321.6180 EELEC = -485187.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 257363.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318110.0306 EKtot = 77990.4313 EPtot = -396100.4618 BOND = 1357.5414 ANGLE = 3792.0797 DIHED = 5372.5643 1-4 NB = 1795.7468 1-4 EEL = 24339.7204 VDWAALS = 52484.1304 EELEC = -485242.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 257364.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318112.2647 EKtot = 78317.9100 EPtot = -396430.1747 BOND = 1423.6886 ANGLE = 3622.2776 DIHED = 5376.7493 1-4 NB = 1805.5865 1-4 EEL = 24405.0016 VDWAALS = 52556.1394 EELEC = -485619.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 257365.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318112.9908 EKtot = 78178.2069 EPtot = -396291.1977 BOND = 1360.6121 ANGLE = 3702.4569 DIHED = 5444.6361 1-4 NB = 1772.4683 1-4 EEL = 24378.9741 VDWAALS = 52652.8915 EELEC = -485603.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 257366.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318112.5582 EKtot = 78249.3390 EPtot = -396361.8971 BOND = 1385.7954 ANGLE = 3679.9541 DIHED = 5374.0825 1-4 NB = 1794.7927 1-4 EEL = 24392.1405 VDWAALS = 52519.4556 EELEC = -485508.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 257367.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318110.1310 EKtot = 78364.5533 EPtot = -396474.6843 BOND = 1411.6714 ANGLE = 3786.7764 DIHED = 5353.4404 1-4 NB = 1805.0674 1-4 EEL = 24323.1511 VDWAALS = 52206.0997 EELEC = -485360.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6588E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 257368.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318111.9107 EKtot = 78031.2511 EPtot = -396143.1618 BOND = 1456.6657 ANGLE = 3745.0601 DIHED = 5411.8860 1-4 NB = 1755.3353 1-4 EEL = 24270.1457 VDWAALS = 52292.9138 EELEC = -485075.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 257369.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318110.8245 EKtot = 78123.7902 EPtot = -396234.6146 BOND = 1465.8129 ANGLE = 3743.6063 DIHED = 5359.3760 1-4 NB = 1793.8768 1-4 EEL = 24256.1696 VDWAALS = 52150.9988 EELEC = -485004.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 257370.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318112.2619 EKtot = 78165.3774 EPtot = -396277.6393 BOND = 1382.5804 ANGLE = 3718.9707 DIHED = 5364.8134 1-4 NB = 1779.7173 1-4 EEL = 24310.9554 VDWAALS = 52842.9107 EELEC = -485677.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 257371.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318111.1994 EKtot = 77873.6114 EPtot = -395984.8108 BOND = 1418.7733 ANGLE = 3797.3160 DIHED = 5408.8367 1-4 NB = 1756.0453 1-4 EEL = 24263.5319 VDWAALS = 52741.0713 EELEC = -485370.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 257372.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318109.8438 EKtot = 78136.5322 EPtot = -396246.3759 BOND = 1405.8652 ANGLE = 3717.5536 DIHED = 5367.3582 1-4 NB = 1806.7900 1-4 EEL = 24350.1586 VDWAALS = 52988.2131 EELEC = -485882.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 257373.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318111.3754 EKtot = 78134.8156 EPtot = -396246.1910 BOND = 1418.1459 ANGLE = 3635.6776 DIHED = 5386.9884 1-4 NB = 1783.3622 1-4 EEL = 24329.8452 VDWAALS = 52029.2571 EELEC = -484829.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 257374.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318113.0716 EKtot = 77928.6259 EPtot = -396041.6976 BOND = 1405.4047 ANGLE = 3664.8690 DIHED = 5398.4849 1-4 NB = 1765.7014 1-4 EEL = 24336.2191 VDWAALS = 52285.4581 EELEC = -484897.8348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 257375.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318111.2605 EKtot = 77902.6851 EPtot = -396013.9456 BOND = 1388.0535 ANGLE = 3720.9416 DIHED = 5353.3734 1-4 NB = 1808.6230 1-4 EEL = 24314.3202 VDWAALS = 52576.5548 EELEC = -485175.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 257376.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318109.9108 EKtot = 78333.2715 EPtot = -396443.1822 BOND = 1414.8017 ANGLE = 3760.9807 DIHED = 5389.1741 1-4 NB = 1771.0484 1-4 EEL = 24279.2326 VDWAALS = 52868.8992 EELEC = -485927.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 257377.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318109.6245 EKtot = 78229.3986 EPtot = -396339.0231 BOND = 1404.2027 ANGLE = 3674.8438 DIHED = 5366.7172 1-4 NB = 1811.6337 1-4 EEL = 24361.4872 VDWAALS = 52211.0807 EELEC = -485168.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 257378.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318110.1152 EKtot = 78303.3111 EPtot = -396413.4263 BOND = 1432.9403 ANGLE = 3586.3040 DIHED = 5375.8488 1-4 NB = 1810.1110 1-4 EEL = 24316.8126 VDWAALS = 52329.9408 EELEC = -485265.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 257379.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318111.7012 EKtot = 78280.9490 EPtot = -396392.6502 BOND = 1375.1481 ANGLE = 3664.0048 DIHED = 5409.1131 1-4 NB = 1802.5121 1-4 EEL = 24381.4222 VDWAALS = 52602.3677 EELEC = -485627.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 257380.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318110.8241 EKtot = 78176.8104 EPtot = -396287.6345 BOND = 1411.4944 ANGLE = 3704.7587 DIHED = 5394.9056 1-4 NB = 1781.3592 1-4 EEL = 24272.0905 VDWAALS = 52217.5964 EELEC = -485069.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 257381.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318111.2566 EKtot = 78342.5633 EPtot = -396453.8199 BOND = 1362.9659 ANGLE = 3734.1510 DIHED = 5339.5524 1-4 NB = 1793.1348 1-4 EEL = 24386.1548 VDWAALS = 52017.1660 EELEC = -485086.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 257382.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318112.0613 EKtot = 78094.9106 EPtot = -396206.9719 BOND = 1339.1675 ANGLE = 3751.2145 DIHED = 5340.1985 1-4 NB = 1784.9260 1-4 EEL = 24430.2574 VDWAALS = 52690.6566 EELEC = -485543.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 257383.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318111.3090 EKtot = 78064.3995 EPtot = -396175.7085 BOND = 1360.7104 ANGLE = 3685.1073 DIHED = 5375.9708 1-4 NB = 1805.7841 1-4 EEL = 24342.9897 VDWAALS = 52276.4794 EELEC = -485022.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 257384.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.1712 EKtot = 78174.0884 EPtot = -396285.2596 BOND = 1377.3232 ANGLE = 3732.2485 DIHED = 5404.5981 1-4 NB = 1810.3307 1-4 EEL = 24350.5766 VDWAALS = 52405.7836 EELEC = -485366.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 257385.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318109.5132 EKtot = 78135.1572 EPtot = -396244.6704 BOND = 1414.9661 ANGLE = 3728.6849 DIHED = 5367.4246 1-4 NB = 1761.4975 1-4 EEL = 24322.6038 VDWAALS = 52207.4258 EELEC = -485047.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 257386.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318109.5485 EKtot = 78261.6416 EPtot = -396371.1901 BOND = 1415.2966 ANGLE = 3747.4393 DIHED = 5418.5000 1-4 NB = 1782.7612 1-4 EEL = 24347.9235 VDWAALS = 53115.3821 EELEC = -486198.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9693E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 257387.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.4905 EKtot = 78093.1935 EPtot = -396203.6841 BOND = 1429.3692 ANGLE = 3720.5802 DIHED = 5416.2366 1-4 NB = 1782.0837 1-4 EEL = 24361.3340 VDWAALS = 51985.6971 EELEC = -484898.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 257388.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318111.7797 EKtot = 78439.2643 EPtot = -396551.0440 BOND = 1389.3436 ANGLE = 3802.5991 DIHED = 5415.3400 1-4 NB = 1783.4889 1-4 EEL = 24303.8229 VDWAALS = 52723.3962 EELEC = -485969.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 257389.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318112.3169 EKtot = 78195.8123 EPtot = -396308.1292 BOND = 1366.0906 ANGLE = 3712.5476 DIHED = 5354.3749 1-4 NB = 1770.8927 1-4 EEL = 24309.2563 VDWAALS = 52328.8232 EELEC = -485150.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 257390.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318110.7925 EKtot = 77982.3032 EPtot = -396093.0957 BOND = 1386.3557 ANGLE = 3723.2700 DIHED = 5401.2110 1-4 NB = 1816.3971 1-4 EEL = 24273.3912 VDWAALS = 52706.4868 EELEC = -485400.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 257391.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318111.0504 EKtot = 78354.3923 EPtot = -396465.4427 BOND = 1391.1543 ANGLE = 3674.5855 DIHED = 5403.1732 1-4 NB = 1769.0379 1-4 EEL = 24324.0803 VDWAALS = 52806.4074 EELEC = -485833.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 257392.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318110.0563 EKtot = 78111.1608 EPtot = -396221.2171 BOND = 1404.4557 ANGLE = 3738.6988 DIHED = 5417.7826 1-4 NB = 1800.5625 1-4 EEL = 24359.5757 VDWAALS = 52867.7391 EELEC = -485810.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 257393.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318109.2062 EKtot = 77992.9009 EPtot = -396102.1071 BOND = 1390.5156 ANGLE = 3744.5739 DIHED = 5368.1037 1-4 NB = 1807.0051 1-4 EEL = 24291.6236 VDWAALS = 52633.3033 EELEC = -485337.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 257394.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318112.0042 EKtot = 78541.5816 EPtot = -396653.5858 BOND = 1343.6916 ANGLE = 3667.8125 DIHED = 5398.8370 1-4 NB = 1822.2622 1-4 EEL = 24332.3197 VDWAALS = 52536.6120 EELEC = -485755.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 257395.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318111.3031 EKtot = 78114.3363 EPtot = -396225.6394 BOND = 1361.0233 ANGLE = 3679.4038 DIHED = 5425.9718 1-4 NB = 1795.2182 1-4 EEL = 24280.9990 VDWAALS = 52726.5830 EELEC = -485494.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 257396.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318111.9883 EKtot = 78102.5965 EPtot = -396214.5848 BOND = 1376.0301 ANGLE = 3674.2571 DIHED = 5336.6873 1-4 NB = 1807.4919 1-4 EEL = 24343.9024 VDWAALS = 52352.9312 EELEC = -485105.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 257397.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318113.0908 EKtot = 78050.5648 EPtot = -396163.6556 BOND = 1384.7570 ANGLE = 3763.1895 DIHED = 5357.5052 1-4 NB = 1788.1697 1-4 EEL = 24279.8985 VDWAALS = 52516.2025 EELEC = -485253.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 257398.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318109.8718 EKtot = 77831.0576 EPtot = -395940.9295 BOND = 1387.2753 ANGLE = 3767.6109 DIHED = 5359.2870 1-4 NB = 1800.8763 1-4 EEL = 24331.2192 VDWAALS = 52285.8568 EELEC = -484873.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9345E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 257399.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318110.5737 EKtot = 77999.2327 EPtot = -396109.8063 BOND = 1347.8945 ANGLE = 3838.7266 DIHED = 5373.6441 1-4 NB = 1777.3367 1-4 EEL = 24303.1811 VDWAALS = 51786.5919 EELEC = -484537.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 257400.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318111.1123 EKtot = 78100.3587 EPtot = -396211.4710 BOND = 1415.1184 ANGLE = 3759.7158 DIHED = 5397.7878 1-4 NB = 1771.4864 1-4 EEL = 24268.0437 VDWAALS = 52421.3807 EELEC = -485245.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 257401.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318109.8989 EKtot = 77893.4734 EPtot = -396003.3724 BOND = 1497.5608 ANGLE = 3727.1065 DIHED = 5383.4072 1-4 NB = 1797.4462 1-4 EEL = 24331.9187 VDWAALS = 52298.6163 EELEC = -485039.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 257402.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.5408 EKtot = 78110.0561 EPtot = -396219.5968 BOND = 1394.8645 ANGLE = 3729.4817 DIHED = 5394.8130 1-4 NB = 1828.4892 1-4 EEL = 24345.7523 VDWAALS = 52549.7827 EELEC = -485462.7802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2954E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 257403.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318112.3350 EKtot = 78312.6455 EPtot = -396424.9805 BOND = 1409.0385 ANGLE = 3750.1344 DIHED = 5374.4470 1-4 NB = 1805.0683 1-4 EEL = 24306.2195 VDWAALS = 52109.8912 EELEC = -485179.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 257404.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318111.1573 EKtot = 77995.9007 EPtot = -396107.0580 BOND = 1436.9935 ANGLE = 3712.8299 DIHED = 5385.5981 1-4 NB = 1805.4772 1-4 EEL = 24379.4568 VDWAALS = 52335.6191 EELEC = -485163.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 257405.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318110.4469 EKtot = 77848.2899 EPtot = -395958.7368 BOND = 1421.1569 ANGLE = 3692.0945 DIHED = 5391.8739 1-4 NB = 1801.2283 1-4 EEL = 24306.3437 VDWAALS = 52022.9493 EELEC = -484594.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 257406.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318110.1970 EKtot = 77724.0255 EPtot = -395834.2225 BOND = 1391.7984 ANGLE = 3769.0224 DIHED = 5419.1814 1-4 NB = 1784.7282 1-4 EEL = 24298.6554 VDWAALS = 52358.9323 EELEC = -484856.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 257407.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.7714 EKtot = 78195.0290 EPtot = -396305.8004 BOND = 1374.8735 ANGLE = 3724.1677 DIHED = 5388.7754 1-4 NB = 1821.8467 1-4 EEL = 24356.6529 VDWAALS = 53048.7664 EELEC = -486020.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 257408.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318111.5279 EKtot = 78168.4483 EPtot = -396279.9762 BOND = 1400.4866 ANGLE = 3729.8517 DIHED = 5389.3499 1-4 NB = 1769.1116 1-4 EEL = 24265.3651 VDWAALS = 52690.6141 EELEC = -485524.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 257409.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318111.7451 EKtot = 78131.0150 EPtot = -396242.7601 BOND = 1410.1631 ANGLE = 3719.5115 DIHED = 5364.5586 1-4 NB = 1814.6384 1-4 EEL = 24301.4866 VDWAALS = 51975.4883 EELEC = -484828.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 257410.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318111.6698 EKtot = 78257.0431 EPtot = -396368.7130 BOND = 1395.7634 ANGLE = 3770.2096 DIHED = 5439.6465 1-4 NB = 1764.7790 1-4 EEL = 24312.5993 VDWAALS = 51736.9774 EELEC = -484788.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 257411.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318112.0600 EKtot = 78106.8238 EPtot = -396218.8837 BOND = 1382.6830 ANGLE = 3689.3553 DIHED = 5377.0298 1-4 NB = 1836.0505 1-4 EEL = 24393.6028 VDWAALS = 52867.4222 EELEC = -485765.0274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 257412.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318109.8850 EKtot = 78139.5857 EPtot = -396249.4706 BOND = 1386.3182 ANGLE = 3726.7611 DIHED = 5357.7781 1-4 NB = 1796.5987 1-4 EEL = 24338.1620 VDWAALS = 52151.7464 EELEC = -485006.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 257413.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318109.8548 EKtot = 77830.7810 EPtot = -395940.6358 BOND = 1444.0264 ANGLE = 3721.0592 DIHED = 5352.8109 1-4 NB = 1780.2366 1-4 EEL = 24317.7328 VDWAALS = 52404.1249 EELEC = -484960.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 257414.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318112.2038 EKtot = 77995.3511 EPtot = -396107.5549 BOND = 1388.9216 ANGLE = 3695.3483 DIHED = 5361.1968 1-4 NB = 1784.2105 1-4 EEL = 24392.1335 VDWAALS = 52136.9607 EELEC = -484866.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 257415.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318111.8853 EKtot = 78310.7695 EPtot = -396422.6548 BOND = 1416.7648 ANGLE = 3700.5669 DIHED = 5405.2614 1-4 NB = 1816.5152 1-4 EEL = 24393.8553 VDWAALS = 52497.4564 EELEC = -485653.0748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 257416.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318111.1014 EKtot = 78060.7345 EPtot = -396171.8359 BOND = 1394.2072 ANGLE = 3748.0354 DIHED = 5388.8570 1-4 NB = 1765.0154 1-4 EEL = 24332.7369 VDWAALS = 52699.6276 EELEC = -485500.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 257417.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318112.0111 EKtot = 78112.4261 EPtot = -396224.4372 BOND = 1413.6061 ANGLE = 3689.8949 DIHED = 5369.3170 1-4 NB = 1778.3986 1-4 EEL = 24381.7529 VDWAALS = 52915.6740 EELEC = -485773.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 257418.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318110.4370 EKtot = 77917.5102 EPtot = -396027.9472 BOND = 1389.8822 ANGLE = 3747.1967 DIHED = 5331.2420 1-4 NB = 1796.1740 1-4 EEL = 24355.1574 VDWAALS = 52125.5494 EELEC = -484773.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 257419.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318111.7091 EKtot = 78231.9510 EPtot = -396343.6601 BOND = 1367.8127 ANGLE = 3765.0427 DIHED = 5392.7303 1-4 NB = 1766.8269 1-4 EEL = 24296.6478 VDWAALS = 52664.4226 EELEC = -485597.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 257420.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318111.6821 EKtot = 77911.9632 EPtot = -396023.6453 BOND = 1349.7972 ANGLE = 3659.9981 DIHED = 5395.5859 1-4 NB = 1801.9459 1-4 EEL = 24324.7943 VDWAALS = 52209.7438 EELEC = -484765.5105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 257421.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318111.2722 EKtot = 78153.2070 EPtot = -396264.4792 BOND = 1382.0729 ANGLE = 3710.6726 DIHED = 5377.5092 1-4 NB = 1752.0851 1-4 EEL = 24315.0857 VDWAALS = 52112.1897 EELEC = -484914.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 257422.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318109.2996 EKtot = 77835.1616 EPtot = -395944.4612 BOND = 1390.4709 ANGLE = 3707.3425 DIHED = 5344.8946 1-4 NB = 1790.3090 1-4 EEL = 24403.5280 VDWAALS = 52643.7496 EELEC = -485224.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 257423.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318111.9470 EKtot = 78086.6063 EPtot = -396198.5532 BOND = 1370.8934 ANGLE = 3694.2835 DIHED = 5373.3180 1-4 NB = 1791.0029 1-4 EEL = 24297.4721 VDWAALS = 52571.2388 EELEC = -485296.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 257424.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318110.7207 EKtot = 77988.9313 EPtot = -396099.6520 BOND = 1397.8678 ANGLE = 3667.7137 DIHED = 5376.8142 1-4 NB = 1791.5764 1-4 EEL = 24335.1612 VDWAALS = 52291.8381 EELEC = -484960.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 257425.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318109.2008 EKtot = 78008.6605 EPtot = -396117.8613 BOND = 1401.6366 ANGLE = 3792.9744 DIHED = 5386.2275 1-4 NB = 1777.1291 1-4 EEL = 24344.3368 VDWAALS = 53126.3305 EELEC = -485946.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 257426.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318110.7955 EKtot = 78370.4204 EPtot = -396481.2159 BOND = 1405.1553 ANGLE = 3698.7161 DIHED = 5358.8777 1-4 NB = 1783.9701 1-4 EEL = 24273.7731 VDWAALS = 52276.5542 EELEC = -485278.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 257427.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318110.9947 EKtot = 77971.0814 EPtot = -396082.0760 BOND = 1403.2615 ANGLE = 3711.7614 DIHED = 5349.7437 1-4 NB = 1776.2245 1-4 EEL = 24289.3632 VDWAALS = 52862.6650 EELEC = -485475.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 257428.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318110.3556 EKtot = 78468.0143 EPtot = -396578.3699 BOND = 1379.7166 ANGLE = 3693.6205 DIHED = 5409.7557 1-4 NB = 1788.4308 1-4 EEL = 24373.0543 VDWAALS = 52215.4364 EELEC = -485438.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 257429.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318109.3948 EKtot = 78199.1231 EPtot = -396308.5179 BOND = 1491.5077 ANGLE = 3758.8359 DIHED = 5407.5339 1-4 NB = 1753.3533 1-4 EEL = 24311.7835 VDWAALS = 52931.5442 EELEC = -485963.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 257430.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318110.7114 EKtot = 78210.9145 EPtot = -396321.6260 BOND = 1460.0056 ANGLE = 3733.4628 DIHED = 5398.3398 1-4 NB = 1770.7175 1-4 EEL = 24370.0997 VDWAALS = 52249.5509 EELEC = -485303.8024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 257431.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.2723 EKtot = 78094.9645 EPtot = -396205.2368 BOND = 1401.3035 ANGLE = 3718.6458 DIHED = 5369.1507 1-4 NB = 1803.5552 1-4 EEL = 24336.9859 VDWAALS = 52138.3178 EELEC = -484973.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 257432.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318111.0694 EKtot = 78127.6101 EPtot = -396238.6795 BOND = 1356.8579 ANGLE = 3670.3056 DIHED = 5379.8845 1-4 NB = 1791.5704 1-4 EEL = 24330.1022 VDWAALS = 52624.6297 EELEC = -485392.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 257433.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318111.2984 EKtot = 78174.7105 EPtot = -396286.0089 BOND = 1370.0708 ANGLE = 3723.3760 DIHED = 5429.6361 1-4 NB = 1830.5404 1-4 EEL = 24395.0834 VDWAALS = 52207.6328 EELEC = -485242.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 257434.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318111.0343 EKtot = 77843.8526 EPtot = -395954.8870 BOND = 1347.3707 ANGLE = 3737.9259 DIHED = 5373.0982 1-4 NB = 1816.4208 1-4 EEL = 24446.5107 VDWAALS = 52663.7460 EELEC = -485339.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 257435.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318111.5106 EKtot = 78257.7768 EPtot = -396369.2874 BOND = 1381.0436 ANGLE = 3702.9007 DIHED = 5374.4210 1-4 NB = 1790.3678 1-4 EEL = 24412.5059 VDWAALS = 52315.5708 EELEC = -485346.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 257436.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.2615 EKtot = 78184.3791 EPtot = -396294.6407 BOND = 1381.1484 ANGLE = 3745.9709 DIHED = 5369.8128 1-4 NB = 1786.4704 1-4 EEL = 24303.6136 VDWAALS = 52494.7285 EELEC = -485376.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 257437.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318109.8901 EKtot = 77885.4075 EPtot = -395995.2977 BOND = 1398.9007 ANGLE = 3708.0794 DIHED = 5398.6977 1-4 NB = 1791.5692 1-4 EEL = 24301.2503 VDWAALS = 52550.0947 EELEC = -485143.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 257438.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318111.2830 EKtot = 77774.5606 EPtot = -395885.8436 BOND = 1406.1114 ANGLE = 3704.7951 DIHED = 5412.4357 1-4 NB = 1816.3068 1-4 EEL = 24335.3162 VDWAALS = 52795.2722 EELEC = -485356.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 257439.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318111.1213 EKtot = 78069.4891 EPtot = -396180.6105 BOND = 1371.1788 ANGLE = 3720.4431 DIHED = 5384.0117 1-4 NB = 1803.4001 1-4 EEL = 24367.8974 VDWAALS = 53220.4148 EELEC = -486047.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 257440.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318110.9555 EKtot = 78269.3032 EPtot = -396380.2587 BOND = 1394.0768 ANGLE = 3771.7200 DIHED = 5403.4093 1-4 NB = 1780.8065 1-4 EEL = 24257.5842 VDWAALS = 52582.4334 EELEC = -485570.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 257441.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318108.2109 EKtot = 77978.8084 EPtot = -396087.0192 BOND = 1405.3546 ANGLE = 3702.6756 DIHED = 5436.3925 1-4 NB = 1787.7238 1-4 EEL = 24390.4813 VDWAALS = 52531.3663 EELEC = -485341.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 257442.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318110.0257 EKtot = 77987.5772 EPtot = -396097.6029 BOND = 1370.4849 ANGLE = 3716.1857 DIHED = 5362.0479 1-4 NB = 1804.5514 1-4 EEL = 24355.6668 VDWAALS = 52193.7711 EELEC = -484900.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 257443.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318110.8575 EKtot = 77960.9113 EPtot = -396071.7688 BOND = 1381.0597 ANGLE = 3723.1771 DIHED = 5359.5750 1-4 NB = 1794.4997 1-4 EEL = 24408.7252 VDWAALS = 52561.2048 EELEC = -485300.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 257444.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318111.9760 EKtot = 78172.3937 EPtot = -396284.3697 BOND = 1405.4136 ANGLE = 3671.5409 DIHED = 5360.5529 1-4 NB = 1818.6789 1-4 EEL = 24350.1802 VDWAALS = 51997.2637 EELEC = -484887.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 257445.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318111.2887 EKtot = 78204.4953 EPtot = -396315.7840 BOND = 1389.3399 ANGLE = 3765.4316 DIHED = 5382.3170 1-4 NB = 1795.0152 1-4 EEL = 24390.7344 VDWAALS = 52686.5915 EELEC = -485725.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 257446.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318110.9031 EKtot = 78255.8919 EPtot = -396366.7950 BOND = 1390.3670 ANGLE = 3741.7758 DIHED = 5389.6155 1-4 NB = 1792.3703 1-4 EEL = 24343.3493 VDWAALS = 52702.8174 EELEC = -485727.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 257447.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318110.5562 EKtot = 78112.4412 EPtot = -396222.9975 BOND = 1393.2336 ANGLE = 3668.2201 DIHED = 5376.9177 1-4 NB = 1807.7667 1-4 EEL = 24359.7291 VDWAALS = 52589.4658 EELEC = -485418.3305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 257448.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318108.9060 EKtot = 77961.2805 EPtot = -396070.1865 BOND = 1430.6090 ANGLE = 3794.5467 DIHED = 5397.5833 1-4 NB = 1767.5242 1-4 EEL = 24339.0293 VDWAALS = 52561.1381 EELEC = -485360.6171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 257449.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318110.9174 EKtot = 78160.1971 EPtot = -396271.1144 BOND = 1394.7941 ANGLE = 3701.9068 DIHED = 5355.0168 1-4 NB = 1830.0110 1-4 EEL = 24353.1791 VDWAALS = 52153.5832 EELEC = -485059.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 257450.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318111.1716 EKtot = 78053.1392 EPtot = -396164.3107 BOND = 1371.0809 ANGLE = 3777.2623 DIHED = 5380.0852 1-4 NB = 1827.0151 1-4 EEL = 24328.3390 VDWAALS = 52836.6114 EELEC = -485684.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 257451.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318110.0084 EKtot = 78161.0925 EPtot = -396271.1009 BOND = 1409.4835 ANGLE = 3762.8621 DIHED = 5405.9144 1-4 NB = 1780.1205 1-4 EEL = 24361.3247 VDWAALS = 52237.5993 EELEC = -485228.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6286E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 257452.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318110.6061 EKtot = 78158.2483 EPtot = -396268.8544 BOND = 1416.0226 ANGLE = 3755.1986 DIHED = 5422.7090 1-4 NB = 1787.1288 1-4 EEL = 24382.6913 VDWAALS = 52197.7911 EELEC = -485230.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 257453.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318112.4841 EKtot = 78138.7219 EPtot = -396251.2060 BOND = 1384.1421 ANGLE = 3661.9011 DIHED = 5423.9622 1-4 NB = 1784.6948 1-4 EEL = 24367.9229 VDWAALS = 51962.1953 EELEC = -484836.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 257454.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318110.9067 EKtot = 78092.9073 EPtot = -396203.8140 BOND = 1423.5230 ANGLE = 3779.6116 DIHED = 5378.2608 1-4 NB = 1802.1181 1-4 EEL = 24261.8067 VDWAALS = 52272.3130 EELEC = -485121.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 257455.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318110.0773 EKtot = 77718.0282 EPtot = -395828.1056 BOND = 1414.8244 ANGLE = 3739.6967 DIHED = 5380.5735 1-4 NB = 1808.5680 1-4 EEL = 24285.0049 VDWAALS = 52478.8325 EELEC = -484935.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 257456.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318110.4811 EKtot = 78023.9667 EPtot = -396134.4479 BOND = 1433.7917 ANGLE = 3700.5836 DIHED = 5436.7568 1-4 NB = 1797.0196 1-4 EEL = 24345.1037 VDWAALS = 52691.6924 EELEC = -485539.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 257457.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318111.6458 EKtot = 77945.3921 EPtot = -396057.0379 BOND = 1445.7594 ANGLE = 3794.1195 DIHED = 5395.4255 1-4 NB = 1803.7420 1-4 EEL = 24366.7237 VDWAALS = 51935.1276 EELEC = -484797.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 257458.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318110.6761 EKtot = 78266.7220 EPtot = -396377.3981 BOND = 1443.6130 ANGLE = 3829.6193 DIHED = 5364.7215 1-4 NB = 1784.6860 1-4 EEL = 24325.4672 VDWAALS = 52529.7071 EELEC = -485655.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 257459.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318111.5139 EKtot = 77987.4174 EPtot = -396098.9313 BOND = 1378.5797 ANGLE = 3779.9482 DIHED = 5404.6987 1-4 NB = 1817.4425 1-4 EEL = 24370.1242 VDWAALS = 52551.4701 EELEC = -485401.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 257460.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318112.7297 EKtot = 78171.0199 EPtot = -396283.7496 BOND = 1438.4038 ANGLE = 3749.4745 DIHED = 5414.2028 1-4 NB = 1795.5244 1-4 EEL = 24349.5694 VDWAALS = 52331.9684 EELEC = -485362.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 257461.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318110.7667 EKtot = 77999.7069 EPtot = -396110.4736 BOND = 1420.3042 ANGLE = 3746.7067 DIHED = 5378.1070 1-4 NB = 1793.3836 1-4 EEL = 24324.8401 VDWAALS = 52410.0465 EELEC = -485183.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 257462.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318108.8067 EKtot = 77870.2024 EPtot = -395979.0091 BOND = 1393.2213 ANGLE = 3799.0501 DIHED = 5414.9385 1-4 NB = 1794.6478 1-4 EEL = 24372.8053 VDWAALS = 52100.1786 EELEC = -484853.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 257463.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318111.7585 EKtot = 77942.7926 EPtot = -396054.5511 BOND = 1468.6797 ANGLE = 3697.7725 DIHED = 5389.2273 1-4 NB = 1776.4476 1-4 EEL = 24383.2743 VDWAALS = 52238.1012 EELEC = -485008.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 257464.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318110.5570 EKtot = 77763.6770 EPtot = -395874.2340 BOND = 1481.5154 ANGLE = 3734.1881 DIHED = 5344.7855 1-4 NB = 1778.7926 1-4 EEL = 24363.0003 VDWAALS = 52587.6182 EELEC = -485164.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7616E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 257465.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318112.1384 EKtot = 78171.9228 EPtot = -396284.0612 BOND = 1430.7619 ANGLE = 3687.2611 DIHED = 5399.9159 1-4 NB = 1774.1580 1-4 EEL = 24374.9193 VDWAALS = 52140.7582 EELEC = -485091.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 257466.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318112.8527 EKtot = 78269.2291 EPtot = -396382.0818 BOND = 1405.8714 ANGLE = 3725.4301 DIHED = 5348.6221 1-4 NB = 1807.2004 1-4 EEL = 24429.6118 VDWAALS = 52807.4843 EELEC = -485906.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 257467.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318112.0450 EKtot = 78107.7605 EPtot = -396219.8055 BOND = 1403.2831 ANGLE = 3748.8076 DIHED = 5377.4182 1-4 NB = 1830.6635 1-4 EEL = 24327.4599 VDWAALS = 51988.5949 EELEC = -484896.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 257468.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318111.3616 EKtot = 77925.9322 EPtot = -396037.2938 BOND = 1434.1243 ANGLE = 3719.5589 DIHED = 5370.0516 1-4 NB = 1748.7737 1-4 EEL = 24337.0514 VDWAALS = 52964.7678 EELEC = -485611.6215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 257469.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318110.4518 EKtot = 78357.0096 EPtot = -396467.4613 BOND = 1389.5295 ANGLE = 3719.0211 DIHED = 5348.3249 1-4 NB = 1800.7546 1-4 EEL = 24431.7704 VDWAALS = 52999.9055 EELEC = -486156.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 257470.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.2843 EKtot = 78135.9948 EPtot = -396246.2791 BOND = 1368.8683 ANGLE = 3709.5433 DIHED = 5347.7662 1-4 NB = 1795.6060 1-4 EEL = 24412.0063 VDWAALS = 52418.8320 EELEC = -485298.9012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 257471.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318110.0208 EKtot = 78028.6529 EPtot = -396138.6737 BOND = 1368.4105 ANGLE = 3768.5650 DIHED = 5393.9563 1-4 NB = 1786.6913 1-4 EEL = 24360.1962 VDWAALS = 52492.1448 EELEC = -485308.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 257472.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318110.8354 EKtot = 78230.8127 EPtot = -396341.6481 BOND = 1412.6376 ANGLE = 3635.3606 DIHED = 5374.2875 1-4 NB = 1801.4258 1-4 EEL = 24435.6156 VDWAALS = 52331.7286 EELEC = -485332.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 257473.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318110.0026 EKtot = 77964.1733 EPtot = -396074.1760 BOND = 1394.0581 ANGLE = 3787.9964 DIHED = 5398.8925 1-4 NB = 1764.9232 1-4 EEL = 24362.2080 VDWAALS = 52617.7124 EELEC = -485399.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 257474.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318113.3244 EKtot = 78346.4164 EPtot = -396459.7408 BOND = 1384.0802 ANGLE = 3661.8114 DIHED = 5410.2539 1-4 NB = 1807.6591 1-4 EEL = 24438.3660 VDWAALS = 52492.7177 EELEC = -485654.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 257475.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318110.9137 EKtot = 77957.4014 EPtot = -396068.3151 BOND = 1384.1335 ANGLE = 3711.5899 DIHED = 5364.7649 1-4 NB = 1813.8739 1-4 EEL = 24387.3907 VDWAALS = 52056.0373 EELEC = -484786.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 257476.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318110.2608 EKtot = 78433.8416 EPtot = -396544.1024 BOND = 1352.4591 ANGLE = 3707.0497 DIHED = 5391.7120 1-4 NB = 1829.2187 1-4 EEL = 24386.6239 VDWAALS = 52754.3026 EELEC = -485965.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 257477.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318111.2148 EKtot = 78162.4756 EPtot = -396273.6904 BOND = 1378.3802 ANGLE = 3702.7962 DIHED = 5361.3273 1-4 NB = 1816.0619 1-4 EEL = 24384.6412 VDWAALS = 52532.5284 EELEC = -485449.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 257478.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318110.0165 EKtot = 78242.1078 EPtot = -396352.1243 BOND = 1451.9729 ANGLE = 3704.7588 DIHED = 5364.0432 1-4 NB = 1778.1476 1-4 EEL = 24379.1564 VDWAALS = 52375.3621 EELEC = -485405.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 257479.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318110.1310 EKtot = 78142.3470 EPtot = -396252.4780 BOND = 1405.2563 ANGLE = 3689.3829 DIHED = 5353.7982 1-4 NB = 1792.6871 1-4 EEL = 24395.5670 VDWAALS = 52448.8450 EELEC = -485338.0146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 257480.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318111.3703 EKtot = 77927.9400 EPtot = -396039.3103 BOND = 1377.6774 ANGLE = 3717.0769 DIHED = 5386.8727 1-4 NB = 1812.1437 1-4 EEL = 24384.8942 VDWAALS = 52979.0200 EELEC = -485696.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 257481.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318109.7048 EKtot = 78116.9211 EPtot = -396226.6259 BOND = 1375.6067 ANGLE = 3733.1550 DIHED = 5390.7507 1-4 NB = 1781.8522 1-4 EEL = 24375.3091 VDWAALS = 52800.8137 EELEC = -485684.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 257482.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318112.3402 EKtot = 78231.2761 EPtot = -396343.6164 BOND = 1353.0116 ANGLE = 3633.7481 DIHED = 5416.5825 1-4 NB = 1797.0260 1-4 EEL = 24405.9725 VDWAALS = 52275.0180 EELEC = -485224.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 257483.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318111.3601 EKtot = 78134.4971 EPtot = -396245.8572 BOND = 1466.7415 ANGLE = 3703.1171 DIHED = 5392.0528 1-4 NB = 1749.5936 1-4 EEL = 24308.4284 VDWAALS = 52326.7425 EELEC = -485192.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 257484.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318110.4300 EKtot = 78067.7994 EPtot = -396178.2294 BOND = 1387.3081 ANGLE = 3794.3978 DIHED = 5378.1303 1-4 NB = 1773.3433 1-4 EEL = 24313.4665 VDWAALS = 52682.3228 EELEC = -485507.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 257485.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318111.2111 EKtot = 78150.1479 EPtot = -396261.3590 BOND = 1387.5618 ANGLE = 3703.9710 DIHED = 5369.8331 1-4 NB = 1805.8231 1-4 EEL = 24405.4119 VDWAALS = 52524.1705 EELEC = -485458.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 257486.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318112.8266 EKtot = 78479.8938 EPtot = -396592.7205 BOND = 1364.6711 ANGLE = 3680.3427 DIHED = 5347.9369 1-4 NB = 1766.4330 1-4 EEL = 24341.4300 VDWAALS = 52733.9443 EELEC = -485827.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 257487.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318110.6946 EKtot = 77813.5251 EPtot = -395924.2197 BOND = 1370.7708 ANGLE = 3658.1476 DIHED = 5412.8733 1-4 NB = 1816.7365 1-4 EEL = 24433.4849 VDWAALS = 52510.9275 EELEC = -485127.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 257488.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318109.7662 EKtot = 78103.0414 EPtot = -396212.8076 BOND = 1362.4505 ANGLE = 3746.9301 DIHED = 5388.9939 1-4 NB = 1802.5256 1-4 EEL = 24399.7290 VDWAALS = 52327.6735 EELEC = -485241.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 257489.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318112.3416 EKtot = 78376.5035 EPtot = -396488.8451 BOND = 1409.5952 ANGLE = 3706.0927 DIHED = 5343.8432 1-4 NB = 1781.9311 1-4 EEL = 24369.6238 VDWAALS = 52827.8285 EELEC = -485927.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 257490.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.7735 EKtot = 78094.7150 EPtot = -396205.4885 BOND = 1377.0786 ANGLE = 3666.9962 DIHED = 5329.1940 1-4 NB = 1777.9401 1-4 EEL = 24431.6154 VDWAALS = 52604.1259 EELEC = -485392.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 257491.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318111.2609 EKtot = 78238.1877 EPtot = -396349.4486 BOND = 1353.9782 ANGLE = 3704.7232 DIHED = 5373.2870 1-4 NB = 1796.4665 1-4 EEL = 24372.4733 VDWAALS = 52726.0540 EELEC = -485676.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 257492.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318109.7104 EKtot = 78199.3930 EPtot = -396309.1035 BOND = 1396.9153 ANGLE = 3737.8885 DIHED = 5375.5362 1-4 NB = 1809.0323 1-4 EEL = 24396.3770 VDWAALS = 52718.2899 EELEC = -485743.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 257493.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318111.5869 EKtot = 78215.0881 EPtot = -396326.6750 BOND = 1389.3119 ANGLE = 3724.3709 DIHED = 5356.7657 1-4 NB = 1796.0704 1-4 EEL = 24307.0383 VDWAALS = 52191.9237 EELEC = -485092.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 257494.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318110.4280 EKtot = 77939.0144 EPtot = -396049.4424 BOND = 1371.0124 ANGLE = 3758.2335 DIHED = 5361.5108 1-4 NB = 1800.8001 1-4 EEL = 24380.5404 VDWAALS = 52059.9927 EELEC = -484781.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 257495.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318110.2263 EKtot = 78319.7350 EPtot = -396429.9613 BOND = 1416.5095 ANGLE = 3718.4938 DIHED = 5417.3300 1-4 NB = 1792.9078 1-4 EEL = 24328.6556 VDWAALS = 52353.6864 EELEC = -485457.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 257496.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318109.8528 EKtot = 78152.7724 EPtot = -396262.6252 BOND = 1391.2129 ANGLE = 3727.0978 DIHED = 5419.5235 1-4 NB = 1789.1449 1-4 EEL = 24405.2238 VDWAALS = 52252.6290 EELEC = -485247.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 257497.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318109.9898 EKtot = 77901.7141 EPtot = -396011.7038 BOND = 1390.0009 ANGLE = 3658.6396 DIHED = 5368.4118 1-4 NB = 1776.9251 1-4 EEL = 24444.1912 VDWAALS = 52441.6416 EELEC = -485091.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 257498.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318110.0206 EKtot = 77855.0124 EPtot = -395965.0330 BOND = 1400.8245 ANGLE = 3736.1587 DIHED = 5376.4864 1-4 NB = 1804.8834 1-4 EEL = 24394.8437 VDWAALS = 52662.8519 EELEC = -485341.0815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 257499.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -318111.6153 EKtot = 78557.3994 EPtot = -396669.0147 BOND = 1401.8347 ANGLE = 3671.3343 DIHED = 5381.0462 1-4 NB = 1777.4502 1-4 EEL = 24398.1134 VDWAALS = 52582.0310 EELEC = -485880.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 257500.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318110.1311 EKtot = 77993.4951 EPtot = -396103.6262 BOND = 1383.6753 ANGLE = 3720.8010 DIHED = 5375.8879 1-4 NB = 1794.0510 1-4 EEL = 24391.1903 VDWAALS = 52462.3142 EELEC = -485231.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 257501.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318112.1351 EKtot = 78164.0270 EPtot = -396276.1621 BOND = 1342.6185 ANGLE = 3707.2551 DIHED = 5378.6935 1-4 NB = 1787.3997 1-4 EEL = 24416.5065 VDWAALS = 52320.1388 EELEC = -485228.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 257502.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318110.2243 EKtot = 77951.5629 EPtot = -396061.7871 BOND = 1384.9462 ANGLE = 3739.4890 DIHED = 5363.0838 1-4 NB = 1810.1929 1-4 EEL = 24374.0514 VDWAALS = 52236.4942 EELEC = -484970.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 257503.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318111.5077 EKtot = 78055.8714 EPtot = -396167.3791 BOND = 1366.6345 ANGLE = 3793.9220 DIHED = 5356.2446 1-4 NB = 1784.1384 1-4 EEL = 24300.2346 VDWAALS = 52082.6834 EELEC = -484851.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 257504.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318112.2932 EKtot = 77943.0295 EPtot = -396055.3227 BOND = 1402.6155 ANGLE = 3744.7299 DIHED = 5400.1356 1-4 NB = 1792.8746 1-4 EEL = 24443.1364 VDWAALS = 52224.3959 EELEC = -485063.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 257505.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318109.4764 EKtot = 77794.5409 EPtot = -395904.0173 BOND = 1364.7157 ANGLE = 3787.6655 DIHED = 5384.3234 1-4 NB = 1771.3895 1-4 EEL = 24395.1601 VDWAALS = 51713.5416 EELEC = -484320.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 257506.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318110.9611 EKtot = 78257.6392 EPtot = -396368.6003 BOND = 1396.0998 ANGLE = 3791.9343 DIHED = 5406.1644 1-4 NB = 1731.8634 1-4 EEL = 24286.6539 VDWAALS = 52193.3387 EELEC = -485174.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 257507.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318108.5503 EKtot = 78082.3389 EPtot = -396190.8893 BOND = 1363.0503 ANGLE = 3815.0484 DIHED = 5386.4249 1-4 NB = 1804.4879 1-4 EEL = 24442.4476 VDWAALS = 52595.5805 EELEC = -485597.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 257508.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318110.8451 EKtot = 78491.0609 EPtot = -396601.9060 BOND = 1388.9420 ANGLE = 3644.7420 DIHED = 5373.5770 1-4 NB = 1796.4307 1-4 EEL = 24350.8831 VDWAALS = 52822.2288 EELEC = -485978.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 257509.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318111.5232 EKtot = 78317.9609 EPtot = -396429.4841 BOND = 1379.6636 ANGLE = 3727.4108 DIHED = 5376.2411 1-4 NB = 1824.9259 1-4 EEL = 24395.7108 VDWAALS = 51961.2671 EELEC = -485094.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 257510.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318112.4701 EKtot = 78257.8123 EPtot = -396370.2824 BOND = 1346.1404 ANGLE = 3718.0691 DIHED = 5401.7622 1-4 NB = 1808.6194 1-4 EEL = 24412.3165 VDWAALS = 53164.7027 EELEC = -486221.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 257511.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318110.7865 EKtot = 78261.4649 EPtot = -396372.2515 BOND = 1383.2961 ANGLE = 3822.6375 DIHED = 5342.1605 1-4 NB = 1795.3976 1-4 EEL = 24369.2851 VDWAALS = 52617.4919 EELEC = -485702.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 257512.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318111.1760 EKtot = 78345.3110 EPtot = -396456.4871 BOND = 1363.2611 ANGLE = 3741.2304 DIHED = 5392.0189 1-4 NB = 1797.9439 1-4 EEL = 24368.8727 VDWAALS = 52191.8642 EELEC = -485311.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 257513.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318111.1505 EKtot = 78016.3184 EPtot = -396127.4689 BOND = 1428.0008 ANGLE = 3690.1999 DIHED = 5387.4408 1-4 NB = 1806.5856 1-4 EEL = 24450.2217 VDWAALS = 52405.4151 EELEC = -485295.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 257514.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318111.7637 EKtot = 78056.8008 EPtot = -396168.5644 BOND = 1439.5407 ANGLE = 3697.8559 DIHED = 5373.3727 1-4 NB = 1778.7164 1-4 EEL = 24353.3587 VDWAALS = 52592.5519 EELEC = -485403.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 257515.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318112.5417 EKtot = 78126.3679 EPtot = -396238.9097 BOND = 1416.8367 ANGLE = 3728.5569 DIHED = 5396.6842 1-4 NB = 1783.0173 1-4 EEL = 24390.4816 VDWAALS = 52249.5187 EELEC = -485204.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 257516.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318110.5497 EKtot = 78078.2549 EPtot = -396188.8046 BOND = 1426.2362 ANGLE = 3726.1430 DIHED = 5385.1965 1-4 NB = 1781.8502 1-4 EEL = 24363.3942 VDWAALS = 51892.1134 EELEC = -484763.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 257517.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318108.5244 EKtot = 78021.9023 EPtot = -396130.4267 BOND = 1417.8355 ANGLE = 3765.4319 DIHED = 5366.9431 1-4 NB = 1798.2372 1-4 EEL = 24380.3411 VDWAALS = 52936.0946 EELEC = -485795.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9067E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 257518.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318108.8471 EKtot = 77993.1589 EPtot = -396102.0060 BOND = 1429.5292 ANGLE = 3734.2953 DIHED = 5408.6219 1-4 NB = 1778.2504 1-4 EEL = 24352.3388 VDWAALS = 52632.9981 EELEC = -485438.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 257519.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318108.4621 EKtot = 77916.9507 EPtot = -396025.4128 BOND = 1379.8923 ANGLE = 3798.3137 DIHED = 5386.3263 1-4 NB = 1793.5565 1-4 EEL = 24349.8177 VDWAALS = 52602.4351 EELEC = -485335.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 257520.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318108.9909 EKtot = 78250.2883 EPtot = -396359.2792 BOND = 1409.8554 ANGLE = 3679.5790 DIHED = 5398.2827 1-4 NB = 1807.0618 1-4 EEL = 24371.9747 VDWAALS = 52420.0485 EELEC = -485446.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 257521.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318112.0942 EKtot = 78055.8477 EPtot = -396167.9419 BOND = 1360.1679 ANGLE = 3780.1237 DIHED = 5390.0621 1-4 NB = 1817.5231 1-4 EEL = 24328.0811 VDWAALS = 52133.4098 EELEC = -484977.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 257522.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318110.2788 EKtot = 78239.9864 EPtot = -396350.2651 BOND = 1370.4640 ANGLE = 3665.5927 DIHED = 5390.6045 1-4 NB = 1808.1515 1-4 EEL = 24399.3259 VDWAALS = 52223.9667 EELEC = -485208.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 257523.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318111.8520 EKtot = 78188.4104 EPtot = -396300.2623 BOND = 1403.9457 ANGLE = 3722.1992 DIHED = 5372.9951 1-4 NB = 1767.4399 1-4 EEL = 24348.2918 VDWAALS = 52533.0098 EELEC = -485448.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 257524.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318110.7621 EKtot = 78205.0605 EPtot = -396315.8226 BOND = 1378.6534 ANGLE = 3717.2742 DIHED = 5410.3537 1-4 NB = 1772.9108 1-4 EEL = 24339.5321 VDWAALS = 52994.2953 EELEC = -485928.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 257525.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318110.3487 EKtot = 78241.6996 EPtot = -396352.0484 BOND = 1394.4232 ANGLE = 3738.6316 DIHED = 5383.7869 1-4 NB = 1775.3394 1-4 EEL = 24311.0993 VDWAALS = 52315.9914 EELEC = -485271.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 257526.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318110.9892 EKtot = 78202.4660 EPtot = -396313.4552 BOND = 1361.2371 ANGLE = 3764.3978 DIHED = 5357.0528 1-4 NB = 1793.1513 1-4 EEL = 24333.9247 VDWAALS = 52567.6818 EELEC = -485490.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 257527.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318109.6708 EKtot = 77959.9374 EPtot = -396069.6082 BOND = 1356.2946 ANGLE = 3768.4385 DIHED = 5379.8459 1-4 NB = 1794.6929 1-4 EEL = 24394.6096 VDWAALS = 52816.9242 EELEC = -485580.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 257528.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318111.7033 EKtot = 77962.6697 EPtot = -396074.3731 BOND = 1383.1064 ANGLE = 3751.0006 DIHED = 5390.2865 1-4 NB = 1780.5063 1-4 EEL = 24337.4309 VDWAALS = 52522.0898 EELEC = -485238.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 257529.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318112.1523 EKtot = 78212.5449 EPtot = -396324.6971 BOND = 1398.2428 ANGLE = 3765.0777 DIHED = 5386.7762 1-4 NB = 1783.0354 1-4 EEL = 24351.1897 VDWAALS = 52870.8551 EELEC = -485879.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 257530.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318110.6625 EKtot = 78184.2078 EPtot = -396294.8703 BOND = 1403.4415 ANGLE = 3787.6105 DIHED = 5409.5461 1-4 NB = 1826.8338 1-4 EEL = 24318.2803 VDWAALS = 52944.7246 EELEC = -485985.3070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 257531.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318112.2664 EKtot = 78358.5069 EPtot = -396470.7733 BOND = 1400.0507 ANGLE = 3756.5446 DIHED = 5366.8556 1-4 NB = 1809.9582 1-4 EEL = 24341.0456 VDWAALS = 52759.4149 EELEC = -485904.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 257532.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318110.3060 EKtot = 78318.9540 EPtot = -396429.2600 BOND = 1398.1458 ANGLE = 3729.6552 DIHED = 5383.7527 1-4 NB = 1753.7709 1-4 EEL = 24399.3850 VDWAALS = 52725.0986 EELEC = -485819.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 257533.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318110.1119 EKtot = 78035.7175 EPtot = -396145.8295 BOND = 1425.7094 ANGLE = 3662.7154 DIHED = 5348.1537 1-4 NB = 1799.4235 1-4 EEL = 24353.8537 VDWAALS = 52604.5006 EELEC = -485340.1858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 257534.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318112.2767 EKtot = 78303.8380 EPtot = -396416.1147 BOND = 1373.8029 ANGLE = 3729.0408 DIHED = 5385.4863 1-4 NB = 1803.8812 1-4 EEL = 24415.2937 VDWAALS = 52334.6404 EELEC = -485458.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 257535.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318111.1203 EKtot = 78109.7895 EPtot = -396220.9098 BOND = 1397.1862 ANGLE = 3726.9450 DIHED = 5398.5347 1-4 NB = 1771.4911 1-4 EEL = 24345.0320 VDWAALS = 52790.3779 EELEC = -485650.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 257536.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318112.3830 EKtot = 78017.0016 EPtot = -396129.3846 BOND = 1418.2201 ANGLE = 3663.2480 DIHED = 5364.3179 1-4 NB = 1798.6548 1-4 EEL = 24366.4745 VDWAALS = 52102.3523 EELEC = -484842.6522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 257537.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318109.5643 EKtot = 78020.6719 EPtot = -396130.2362 BOND = 1465.5682 ANGLE = 3644.4018 DIHED = 5373.7486 1-4 NB = 1804.2153 1-4 EEL = 24430.7437 VDWAALS = 52737.8479 EELEC = -485586.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 257538.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318110.9596 EKtot = 77991.5813 EPtot = -396102.5409 BOND = 1336.1258 ANGLE = 3748.8172 DIHED = 5435.2498 1-4 NB = 1808.3365 1-4 EEL = 24369.5990 VDWAALS = 52713.1005 EELEC = -485513.7697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 257539.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318110.3248 EKtot = 78121.3076 EPtot = -396231.6324 BOND = 1378.5061 ANGLE = 3674.9909 DIHED = 5414.6826 1-4 NB = 1785.1719 1-4 EEL = 24357.9019 VDWAALS = 52524.8852 EELEC = -485367.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 257540.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318110.3964 EKtot = 78167.3697 EPtot = -396277.7661 BOND = 1419.0373 ANGLE = 3816.1116 DIHED = 5387.7316 1-4 NB = 1759.6380 1-4 EEL = 24287.6462 VDWAALS = 52026.4234 EELEC = -484974.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 257541.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318110.6896 EKtot = 78019.7393 EPtot = -396130.4290 BOND = 1344.8641 ANGLE = 3705.1166 DIHED = 5418.0096 1-4 NB = 1773.7837 1-4 EEL = 24385.9903 VDWAALS = 52086.2419 EELEC = -484844.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 257542.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318110.2765 EKtot = 77908.3935 EPtot = -396018.6700 BOND = 1352.3995 ANGLE = 3738.6420 DIHED = 5353.2070 1-4 NB = 1794.0511 1-4 EEL = 24401.7416 VDWAALS = 52831.6793 EELEC = -485490.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 257543.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.2357 EKtot = 78038.7876 EPtot = -396149.0233 BOND = 1420.4353 ANGLE = 3692.1856 DIHED = 5374.2811 1-4 NB = 1801.4731 1-4 EEL = 24307.7866 VDWAALS = 52692.1798 EELEC = -485437.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 257544.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318111.5665 EKtot = 78209.2008 EPtot = -396320.7673 BOND = 1356.9976 ANGLE = 3656.0760 DIHED = 5343.3586 1-4 NB = 1819.8537 1-4 EEL = 24384.3574 VDWAALS = 52472.4064 EELEC = -485353.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 257545.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318110.6015 EKtot = 77930.8697 EPtot = -396041.4713 BOND = 1353.8935 ANGLE = 3713.1232 DIHED = 5392.1914 1-4 NB = 1770.1010 1-4 EEL = 24330.9709 VDWAALS = 52303.0920 EELEC = -484904.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 257546.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318111.5919 EKtot = 78374.9386 EPtot = -396486.5304 BOND = 1379.0983 ANGLE = 3735.0240 DIHED = 5408.0858 1-4 NB = 1753.6338 1-4 EEL = 24317.3194 VDWAALS = 52621.2107 EELEC = -485700.9024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 257547.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318111.8239 EKtot = 78112.4733 EPtot = -396224.2972 BOND = 1358.8753 ANGLE = 3728.6661 DIHED = 5399.2359 1-4 NB = 1772.9415 1-4 EEL = 24304.5712 VDWAALS = 52096.5061 EELEC = -484885.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 257548.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318110.9407 EKtot = 77915.8653 EPtot = -396026.8060 BOND = 1377.9885 ANGLE = 3726.9852 DIHED = 5351.4917 1-4 NB = 1799.0832 1-4 EEL = 24366.6841 VDWAALS = 52476.6772 EELEC = -485125.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 257549.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318111.1775 EKtot = 78303.7236 EPtot = -396414.9011 BOND = 1392.2439 ANGLE = 3732.2616 DIHED = 5368.7002 1-4 NB = 1774.9550 1-4 EEL = 24349.0624 VDWAALS = 52122.8840 EELEC = -485155.0082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 257550.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318111.9326 EKtot = 78375.0633 EPtot = -396486.9959 BOND = 1357.8566 ANGLE = 3696.8772 DIHED = 5373.8660 1-4 NB = 1784.5749 1-4 EEL = 24371.0507 VDWAALS = 52615.0184 EELEC = -485686.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 257551.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318110.9643 EKtot = 77947.8196 EPtot = -396058.7840 BOND = 1427.3418 ANGLE = 3698.0834 DIHED = 5426.9000 1-4 NB = 1791.2748 1-4 EEL = 24332.0038 VDWAALS = 52650.9614 EELEC = -485385.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 257552.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318110.0043 EKtot = 78006.5860 EPtot = -396116.5903 BOND = 1416.3062 ANGLE = 3707.1650 DIHED = 5376.0640 1-4 NB = 1817.1268 1-4 EEL = 24399.9297 VDWAALS = 52253.3307 EELEC = -485086.5129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 257553.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318110.7779 EKtot = 77907.3456 EPtot = -396018.1235 BOND = 1411.7553 ANGLE = 3758.6665 DIHED = 5321.4161 1-4 NB = 1783.5937 1-4 EEL = 24425.2536 VDWAALS = 52111.1262 EELEC = -484829.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 257554.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318112.2085 EKtot = 78145.7767 EPtot = -396257.9853 BOND = 1421.1515 ANGLE = 3714.8048 DIHED = 5406.6483 1-4 NB = 1804.4327 1-4 EEL = 24403.4031 VDWAALS = 52477.0220 EELEC = -485485.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 257555.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318110.4291 EKtot = 77891.9248 EPtot = -396002.3539 BOND = 1377.3554 ANGLE = 3767.7943 DIHED = 5379.0435 1-4 NB = 1783.7956 1-4 EEL = 24306.4595 VDWAALS = 52579.2948 EELEC = -485196.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 257556.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318110.7299 EKtot = 78191.0563 EPtot = -396301.7862 BOND = 1360.3612 ANGLE = 3738.5528 DIHED = 5344.2279 1-4 NB = 1770.1215 1-4 EEL = 24338.6267 VDWAALS = 52260.7857 EELEC = -485114.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 257557.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318111.4551 EKtot = 78157.5132 EPtot = -396268.9684 BOND = 1413.1628 ANGLE = 3682.7744 DIHED = 5399.7107 1-4 NB = 1803.2887 1-4 EEL = 24364.4161 VDWAALS = 52720.8731 EELEC = -485653.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 257558.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318110.2528 EKtot = 78078.5958 EPtot = -396188.8486 BOND = 1429.0012 ANGLE = 3700.7411 DIHED = 5399.4263 1-4 NB = 1801.0977 1-4 EEL = 24434.5245 VDWAALS = 52183.8284 EELEC = -485137.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 257559.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318110.8563 EKtot = 78218.3711 EPtot = -396329.2274 BOND = 1365.5454 ANGLE = 3748.8546 DIHED = 5396.6397 1-4 NB = 1808.1833 1-4 EEL = 24394.8997 VDWAALS = 52298.7592 EELEC = -485342.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 257560.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318111.5867 EKtot = 77962.1162 EPtot = -396073.7028 BOND = 1379.2379 ANGLE = 3658.8669 DIHED = 5435.6048 1-4 NB = 1780.3079 1-4 EEL = 24352.1766 VDWAALS = 52722.6633 EELEC = -485402.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 257561.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318109.4839 EKtot = 78031.1046 EPtot = -396140.5885 BOND = 1438.4289 ANGLE = 3743.9239 DIHED = 5394.4066 1-4 NB = 1733.6636 1-4 EEL = 24269.0977 VDWAALS = 52619.4229 EELEC = -485339.5322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 257562.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318110.4101 EKtot = 78158.6279 EPtot = -396269.0379 BOND = 1453.4917 ANGLE = 3696.1899 DIHED = 5393.1227 1-4 NB = 1800.6526 1-4 EEL = 24302.0822 VDWAALS = 52700.6240 EELEC = -485615.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 257563.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318111.7020 EKtot = 78059.7682 EPtot = -396171.4701 BOND = 1412.0547 ANGLE = 3725.3016 DIHED = 5394.8504 1-4 NB = 1814.8264 1-4 EEL = 24411.2243 VDWAALS = 52104.0624 EELEC = -485033.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 257564.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318110.2297 EKtot = 78401.3040 EPtot = -396511.5337 BOND = 1438.0593 ANGLE = 3736.0394 DIHED = 5405.4137 1-4 NB = 1784.9725 1-4 EEL = 24382.2994 VDWAALS = 52454.9886 EELEC = -485713.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 257565.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318111.0627 EKtot = 78104.8075 EPtot = -396215.8701 BOND = 1432.5085 ANGLE = 3724.1256 DIHED = 5346.0172 1-4 NB = 1811.3856 1-4 EEL = 24265.2718 VDWAALS = 52743.6479 EELEC = -485538.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 257566.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318111.5791 EKtot = 78074.9226 EPtot = -396186.5017 BOND = 1426.7918 ANGLE = 3777.4352 DIHED = 5383.3093 1-4 NB = 1788.9602 1-4 EEL = 24396.1592 VDWAALS = 52147.3112 EELEC = -485106.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 257567.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318110.9047 EKtot = 78062.0697 EPtot = -396172.9744 BOND = 1441.4244 ANGLE = 3752.0966 DIHED = 5403.0186 1-4 NB = 1767.4812 1-4 EEL = 24300.5885 VDWAALS = 52583.2352 EELEC = -485420.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 257568.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318112.4840 EKtot = 78077.4766 EPtot = -396189.9606 BOND = 1386.5992 ANGLE = 3783.4728 DIHED = 5429.8568 1-4 NB = 1777.8429 1-4 EEL = 24330.5101 VDWAALS = 52673.2659 EELEC = -485571.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 257569.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318111.9349 EKtot = 78138.2667 EPtot = -396250.2016 BOND = 1365.5908 ANGLE = 3816.7119 DIHED = 5421.5354 1-4 NB = 1785.0984 1-4 EEL = 24290.9943 VDWAALS = 52877.3032 EELEC = -485807.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 257570.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318110.3562 EKtot = 78100.9448 EPtot = -396211.3010 BOND = 1397.4172 ANGLE = 3715.4983 DIHED = 5414.9081 1-4 NB = 1818.2696 1-4 EEL = 24411.8218 VDWAALS = 52535.6299 EELEC = -485504.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 257571.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318110.6452 EKtot = 78319.5737 EPtot = -396430.2189 BOND = 1399.7812 ANGLE = 3733.3494 DIHED = 5401.6174 1-4 NB = 1808.9471 1-4 EEL = 24440.4230 VDWAALS = 52882.8153 EELEC = -486097.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 257572.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.7680 EKtot = 77986.3423 EPtot = -396097.1102 BOND = 1414.8739 ANGLE = 3666.4321 DIHED = 5361.9211 1-4 NB = 1805.4951 1-4 EEL = 24399.0221 VDWAALS = 52672.7246 EELEC = -485417.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1755E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 257573.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318109.3575 EKtot = 78126.9897 EPtot = -396236.3473 BOND = 1408.3350 ANGLE = 3725.2582 DIHED = 5357.5358 1-4 NB = 1794.4363 1-4 EEL = 24381.0949 VDWAALS = 52602.7051 EELEC = -485505.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 257574.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318111.4759 EKtot = 78184.4503 EPtot = -396295.9263 BOND = 1405.4513 ANGLE = 3707.7079 DIHED = 5346.5510 1-4 NB = 1786.0038 1-4 EEL = 24404.1117 VDWAALS = 52415.8792 EELEC = -485361.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 257575.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318110.4190 EKtot = 78151.7570 EPtot = -396262.1761 BOND = 1369.7790 ANGLE = 3712.8923 DIHED = 5354.7370 1-4 NB = 1799.5306 1-4 EEL = 24390.4957 VDWAALS = 52557.4264 EELEC = -485447.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 257576.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318110.6231 EKtot = 78126.3019 EPtot = -396236.9250 BOND = 1437.4582 ANGLE = 3656.3597 DIHED = 5358.8473 1-4 NB = 1789.9957 1-4 EEL = 24331.9429 VDWAALS = 52278.9339 EELEC = -485090.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 257577.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318109.4093 EKtot = 77961.2080 EPtot = -396070.6173 BOND = 1439.3293 ANGLE = 3726.6535 DIHED = 5375.3644 1-4 NB = 1788.7111 1-4 EEL = 24323.0116 VDWAALS = 52599.4718 EELEC = -485323.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 257578.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318109.5016 EKtot = 78100.9793 EPtot = -396210.4809 BOND = 1444.5328 ANGLE = 3773.3742 DIHED = 5398.3776 1-4 NB = 1779.4019 1-4 EEL = 24265.9387 VDWAALS = 52531.6435 EELEC = -485403.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 257579.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318111.8383 EKtot = 78247.5770 EPtot = -396359.4154 BOND = 1417.2723 ANGLE = 3678.6447 DIHED = 5385.0517 1-4 NB = 1778.3098 1-4 EEL = 24359.9813 VDWAALS = 52621.2727 EELEC = -485599.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9777E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 257580.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318111.6724 EKtot = 78192.5329 EPtot = -396304.2054 BOND = 1362.7077 ANGLE = 3772.3100 DIHED = 5371.5585 1-4 NB = 1796.4181 1-4 EEL = 24352.5011 VDWAALS = 52128.9835 EELEC = -485088.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 257581.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318110.5157 EKtot = 78132.1089 EPtot = -396242.6247 BOND = 1402.5731 ANGLE = 3832.1291 DIHED = 5408.2617 1-4 NB = 1782.0734 1-4 EEL = 24362.5946 VDWAALS = 52602.5120 EELEC = -485632.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 257582.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318111.1292 EKtot = 77858.7245 EPtot = -395969.8537 BOND = 1404.7821 ANGLE = 3801.1757 DIHED = 5392.8367 1-4 NB = 1794.7164 1-4 EEL = 24408.7108 VDWAALS = 52534.9012 EELEC = -485306.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 257583.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318111.4105 EKtot = 78325.7610 EPtot = -396437.1715 BOND = 1427.0061 ANGLE = 3803.4892 DIHED = 5401.1858 1-4 NB = 1763.1342 1-4 EEL = 24303.5856 VDWAALS = 52628.1149 EELEC = -485763.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 257584.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318111.1378 EKtot = 77830.7455 EPtot = -395941.8833 BOND = 1443.3420 ANGLE = 3702.3582 DIHED = 5379.5588 1-4 NB = 1784.0874 1-4 EEL = 24325.2512 VDWAALS = 51594.5120 EELEC = -484170.9928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9201E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 257585.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318113.2266 EKtot = 77972.1832 EPtot = -396085.4098 BOND = 1402.3467 ANGLE = 3731.2965 DIHED = 5398.2400 1-4 NB = 1770.0738 1-4 EEL = 24397.1485 VDWAALS = 52319.0954 EELEC = -485103.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 257586.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318110.5598 EKtot = 77963.5489 EPtot = -396074.1087 BOND = 1393.1808 ANGLE = 3762.4217 DIHED = 5355.0927 1-4 NB = 1792.2611 1-4 EEL = 24460.6654 VDWAALS = 52316.4369 EELEC = -485154.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 257587.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318111.3057 EKtot = 78036.5505 EPtot = -396147.8562 BOND = 1354.5464 ANGLE = 3727.1937 DIHED = 5401.7176 1-4 NB = 1798.7922 1-4 EEL = 24374.7033 VDWAALS = 52430.0470 EELEC = -485234.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 257588.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318111.2633 EKtot = 78379.7962 EPtot = -396491.0595 BOND = 1384.9280 ANGLE = 3688.7163 DIHED = 5396.7923 1-4 NB = 1810.5652 1-4 EEL = 24366.9283 VDWAALS = 52123.1274 EELEC = -485262.1170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 257589.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318110.5871 EKtot = 78200.0442 EPtot = -396310.6313 BOND = 1353.7833 ANGLE = 3739.8705 DIHED = 5335.0494 1-4 NB = 1771.3416 1-4 EEL = 24349.1399 VDWAALS = 52243.0398 EELEC = -485102.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 257590.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318111.0776 EKtot = 78072.9847 EPtot = -396184.0623 BOND = 1356.9720 ANGLE = 3766.1274 DIHED = 5416.6104 1-4 NB = 1794.6453 1-4 EEL = 24380.7076 VDWAALS = 52430.6784 EELEC = -485329.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 257591.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318110.6969 EKtot = 78111.6170 EPtot = -396222.3140 BOND = 1408.2133 ANGLE = 3792.8288 DIHED = 5379.2472 1-4 NB = 1795.2722 1-4 EEL = 24339.3925 VDWAALS = 51955.2382 EELEC = -484892.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 257592.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.7390 EKtot = 78136.9866 EPtot = -396247.7257 BOND = 1410.5337 ANGLE = 3692.1668 DIHED = 5372.3113 1-4 NB = 1784.5854 1-4 EEL = 24351.8099 VDWAALS = 52395.0325 EELEC = -485254.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 257593.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318112.0619 EKtot = 78160.3255 EPtot = -396272.3874 BOND = 1412.1406 ANGLE = 3728.9641 DIHED = 5419.5599 1-4 NB = 1818.9917 1-4 EEL = 24354.8269 VDWAALS = 52724.7622 EELEC = -485731.6328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 257594.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318110.2630 EKtot = 78081.8541 EPtot = -396192.1171 BOND = 1398.5551 ANGLE = 3726.9349 DIHED = 5386.1135 1-4 NB = 1802.6927 1-4 EEL = 24382.0045 VDWAALS = 52150.8656 EELEC = -485039.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 257595.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318109.9082 EKtot = 78187.7854 EPtot = -396297.6936 BOND = 1355.0273 ANGLE = 3681.3796 DIHED = 5384.2196 1-4 NB = 1789.2278 1-4 EEL = 24343.7346 VDWAALS = 52967.0512 EELEC = -485818.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 257596.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318109.4491 EKtot = 78112.6994 EPtot = -396222.1485 BOND = 1487.8848 ANGLE = 3678.1240 DIHED = 5356.4151 1-4 NB = 1770.0999 1-4 EEL = 24324.5843 VDWAALS = 52252.9935 EELEC = -485092.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 257597.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318109.3803 EKtot = 78332.4952 EPtot = -396441.8755 BOND = 1422.1579 ANGLE = 3741.9463 DIHED = 5353.8000 1-4 NB = 1801.2274 1-4 EEL = 24395.4820 VDWAALS = 52187.2025 EELEC = -485343.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 257598.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318109.8130 EKtot = 78371.3699 EPtot = -396481.1829 BOND = 1419.9377 ANGLE = 3694.1248 DIHED = 5363.2421 1-4 NB = 1801.7349 1-4 EEL = 24348.8195 VDWAALS = 52230.8736 EELEC = -485339.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 257599.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318110.3216 EKtot = 78314.3905 EPtot = -396424.7121 BOND = 1432.9320 ANGLE = 3671.6313 DIHED = 5368.2418 1-4 NB = 1799.8843 1-4 EEL = 24333.7614 VDWAALS = 52594.0446 EELEC = -485625.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 257600.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318110.8734 EKtot = 77991.2667 EPtot = -396102.1401 BOND = 1357.8223 ANGLE = 3725.7775 DIHED = 5366.3624 1-4 NB = 1784.7460 1-4 EEL = 24324.5617 VDWAALS = 51908.9407 EELEC = -484570.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 257601.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318108.9980 EKtot = 78083.3038 EPtot = -396192.3018 BOND = 1373.8465 ANGLE = 3664.1511 DIHED = 5419.5027 1-4 NB = 1814.9829 1-4 EEL = 24384.7325 VDWAALS = 52592.9854 EELEC = -485442.5029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 257602.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318111.0854 EKtot = 78542.7825 EPtot = -396653.8679 BOND = 1329.0945 ANGLE = 3736.8999 DIHED = 5356.5109 1-4 NB = 1807.0346 1-4 EEL = 24381.0135 VDWAALS = 53090.9797 EELEC = -486355.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 257603.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318110.6977 EKtot = 78179.4573 EPtot = -396290.1550 BOND = 1391.0989 ANGLE = 3706.3961 DIHED = 5336.8746 1-4 NB = 1786.3118 1-4 EEL = 24374.9547 VDWAALS = 52171.0673 EELEC = -485056.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 257604.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318109.0637 EKtot = 77730.4776 EPtot = -395839.5412 BOND = 1394.9695 ANGLE = 3694.4282 DIHED = 5352.2247 1-4 NB = 1798.6148 1-4 EEL = 24428.3737 VDWAALS = 51994.4787 EELEC = -484502.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 257605.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318110.3005 EKtot = 78117.0897 EPtot = -396227.3902 BOND = 1384.3580 ANGLE = 3704.4346 DIHED = 5406.3694 1-4 NB = 1790.6852 1-4 EEL = 24339.6947 VDWAALS = 52731.3568 EELEC = -485584.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 257606.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318109.2741 EKtot = 78253.1573 EPtot = -396362.4315 BOND = 1389.3299 ANGLE = 3730.5977 DIHED = 5347.1784 1-4 NB = 1777.6253 1-4 EEL = 24296.9247 VDWAALS = 52508.3628 EELEC = -485412.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 257607.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318111.0245 EKtot = 78215.5570 EPtot = -396326.5815 BOND = 1396.2424 ANGLE = 3691.8413 DIHED = 5383.4955 1-4 NB = 1781.6511 1-4 EEL = 24320.4407 VDWAALS = 52147.8670 EELEC = -485048.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 257608.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318111.9741 EKtot = 78337.1002 EPtot = -396449.0743 BOND = 1365.5003 ANGLE = 3688.1050 DIHED = 5364.1515 1-4 NB = 1789.3546 1-4 EEL = 24369.7117 VDWAALS = 52052.5955 EELEC = -485078.4931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 257609.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318110.2508 EKtot = 78270.6991 EPtot = -396380.9499 BOND = 1381.7957 ANGLE = 3761.2310 DIHED = 5373.9507 1-4 NB = 1781.5049 1-4 EEL = 24321.6177 VDWAALS = 52681.0283 EELEC = -485682.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 257610.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318110.5926 EKtot = 78334.4923 EPtot = -396445.0849 BOND = 1369.6198 ANGLE = 3670.9817 DIHED = 5425.6789 1-4 NB = 1796.3333 1-4 EEL = 24373.8163 VDWAALS = 52965.9131 EELEC = -486047.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 257611.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318108.3049 EKtot = 78197.0754 EPtot = -396305.3803 BOND = 1383.5919 ANGLE = 3782.7485 DIHED = 5413.7447 1-4 NB = 1774.2624 1-4 EEL = 24320.7868 VDWAALS = 52514.2695 EELEC = -485494.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 257612.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318110.2696 EKtot = 78221.9164 EPtot = -396332.1860 BOND = 1375.2005 ANGLE = 3711.1100 DIHED = 5403.2809 1-4 NB = 1773.3839 1-4 EEL = 24343.4264 VDWAALS = 52148.4160 EELEC = -485087.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 257613.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318111.9508 EKtot = 78503.7067 EPtot = -396615.6574 BOND = 1380.1823 ANGLE = 3648.6553 DIHED = 5412.0443 1-4 NB = 1786.5117 1-4 EEL = 24394.7075 VDWAALS = 52687.9805 EELEC = -485925.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 257614.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318111.9568 EKtot = 78223.8864 EPtot = -396335.8432 BOND = 1401.3324 ANGLE = 3655.5997 DIHED = 5392.0504 1-4 NB = 1832.7692 1-4 EEL = 24379.7736 VDWAALS = 52579.7094 EELEC = -485577.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 257615.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318110.5255 EKtot = 78351.7519 EPtot = -396462.2774 BOND = 1385.9817 ANGLE = 3737.5219 DIHED = 5421.3031 1-4 NB = 1773.0380 1-4 EEL = 24365.5855 VDWAALS = 52172.4415 EELEC = -485318.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 257616.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318110.4431 EKtot = 78013.6646 EPtot = -396124.1077 BOND = 1402.3373 ANGLE = 3659.9799 DIHED = 5385.9746 1-4 NB = 1760.2100 1-4 EEL = 24341.7873 VDWAALS = 52632.9982 EELEC = -485307.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 257617.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318110.5446 EKtot = 78136.8940 EPtot = -396247.4386 BOND = 1366.4583 ANGLE = 3655.6519 DIHED = 5419.6668 1-4 NB = 1768.9794 1-4 EEL = 24361.2685 VDWAALS = 52896.7106 EELEC = -485716.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 257618.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318111.2672 EKtot = 78310.9704 EPtot = -396422.2376 BOND = 1388.0405 ANGLE = 3590.9964 DIHED = 5351.4129 1-4 NB = 1806.0585 1-4 EEL = 24409.8819 VDWAALS = 52511.8960 EELEC = -485480.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 257619.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318111.1142 EKtot = 78228.2426 EPtot = -396339.3568 BOND = 1416.3600 ANGLE = 3690.7917 DIHED = 5384.8442 1-4 NB = 1804.6972 1-4 EEL = 24409.3210 VDWAALS = 52779.6724 EELEC = -485825.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 257620.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318108.6786 EKtot = 78026.2061 EPtot = -396134.8847 BOND = 1389.2064 ANGLE = 3661.3477 DIHED = 5395.6580 1-4 NB = 1799.7599 1-4 EEL = 24369.3097 VDWAALS = 52517.6445 EELEC = -485267.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 257621.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318110.2983 EKtot = 78419.2687 EPtot = -396529.5670 BOND = 1404.2895 ANGLE = 3685.0117 DIHED = 5436.1025 1-4 NB = 1765.6979 1-4 EEL = 24381.4934 VDWAALS = 52283.6556 EELEC = -485485.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 257622.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318109.7154 EKtot = 77978.5334 EPtot = -396088.2487 BOND = 1408.6837 ANGLE = 3659.3642 DIHED = 5379.3139 1-4 NB = 1798.8209 1-4 EEL = 24321.5820 VDWAALS = 52686.8250 EELEC = -485342.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 257623.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318109.7568 EKtot = 77830.2886 EPtot = -395940.0454 BOND = 1388.7852 ANGLE = 3731.1210 DIHED = 5368.3922 1-4 NB = 1780.1923 1-4 EEL = 24385.3698 VDWAALS = 52339.7677 EELEC = -484933.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 257624.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318110.0332 EKtot = 78118.0784 EPtot = -396228.1116 BOND = 1396.3281 ANGLE = 3657.1405 DIHED = 5382.2858 1-4 NB = 1764.6780 1-4 EEL = 24387.7603 VDWAALS = 52222.3673 EELEC = -485038.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 257625.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318110.4349 EKtot = 78214.9944 EPtot = -396325.4293 BOND = 1380.3173 ANGLE = 3636.8462 DIHED = 5397.0028 1-4 NB = 1820.9561 1-4 EEL = 24394.6453 VDWAALS = 52675.9900 EELEC = -485631.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 257626.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318111.6241 EKtot = 78144.1481 EPtot = -396255.7722 BOND = 1384.9728 ANGLE = 3755.9428 DIHED = 5389.2107 1-4 NB = 1774.9570 1-4 EEL = 24335.6953 VDWAALS = 52083.1963 EELEC = -484979.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 257627.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -318112.1719 EKtot = 78706.0049 EPtot = -396818.1768 BOND = 1319.9903 ANGLE = 3653.4664 DIHED = 5383.8764 1-4 NB = 1818.5998 1-4 EEL = 24407.9648 VDWAALS = 52420.1110 EELEC = -485822.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 257628.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318108.2840 EKtot = 77991.4708 EPtot = -396099.7548 BOND = 1384.3819 ANGLE = 3691.1343 DIHED = 5368.2322 1-4 NB = 1821.5744 1-4 EEL = 24335.1804 VDWAALS = 52321.5072 EELEC = -485021.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 257629.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318110.0235 EKtot = 78308.2377 EPtot = -396418.2613 BOND = 1394.3474 ANGLE = 3685.0507 DIHED = 5375.0239 1-4 NB = 1798.9441 1-4 EEL = 24324.3399 VDWAALS = 51780.0851 EELEC = -484776.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 257630.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318110.5864 EKtot = 77674.2013 EPtot = -395784.7876 BOND = 1328.2583 ANGLE = 3733.0286 DIHED = 5379.1826 1-4 NB = 1810.2417 1-4 EEL = 24352.0150 VDWAALS = 52206.7318 EELEC = -484594.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 257631.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.9434 EKtot = 78094.3669 EPtot = -396205.3103 BOND = 1384.8761 ANGLE = 3704.3556 DIHED = 5351.2205 1-4 NB = 1778.7725 1-4 EEL = 24310.4270 VDWAALS = 52576.3120 EELEC = -485311.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 257632.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318110.8927 EKtot = 77905.5556 EPtot = -396016.4482 BOND = 1303.6424 ANGLE = 3732.7953 DIHED = 5417.4144 1-4 NB = 1785.1214 1-4 EEL = 24358.5515 VDWAALS = 52725.3538 EELEC = -485339.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 257633.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318110.0615 EKtot = 77667.0892 EPtot = -395777.1507 BOND = 1408.8190 ANGLE = 3678.5621 DIHED = 5398.4870 1-4 NB = 1794.7587 1-4 EEL = 24373.3996 VDWAALS = 52710.5158 EELEC = -485141.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 257634.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318110.3132 EKtot = 78097.7781 EPtot = -396208.0913 BOND = 1425.9762 ANGLE = 3693.2941 DIHED = 5435.7922 1-4 NB = 1795.1194 1-4 EEL = 24269.7668 VDWAALS = 52523.1011 EELEC = -485351.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 257635.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318112.0887 EKtot = 77994.5127 EPtot = -396106.6014 BOND = 1395.0071 ANGLE = 3666.8149 DIHED = 5399.9979 1-4 NB = 1809.7414 1-4 EEL = 24405.6431 VDWAALS = 52380.0816 EELEC = -485163.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 257636.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318109.8296 EKtot = 78348.5516 EPtot = -396458.3813 BOND = 1436.1624 ANGLE = 3760.4642 DIHED = 5421.0892 1-4 NB = 1794.9163 1-4 EEL = 24279.2454 VDWAALS = 52484.4523 EELEC = -485634.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 257637.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318109.2866 EKtot = 78108.2742 EPtot = -396217.5608 BOND = 1341.5435 ANGLE = 3725.1313 DIHED = 5379.5024 1-4 NB = 1793.5452 1-4 EEL = 24365.9513 VDWAALS = 52437.0664 EELEC = -485260.3010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 257638.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318111.6249 EKtot = 78270.9022 EPtot = -396382.5272 BOND = 1409.9862 ANGLE = 3644.4810 DIHED = 5337.2736 1-4 NB = 1786.7649 1-4 EEL = 24321.4571 VDWAALS = 52460.6144 EELEC = -485343.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 257639.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318111.6069 EKtot = 78077.2080 EPtot = -396188.8149 BOND = 1335.7013 ANGLE = 3710.5316 DIHED = 5379.3075 1-4 NB = 1801.5195 1-4 EEL = 24348.0361 VDWAALS = 51322.4094 EELEC = -484086.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 257640.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318110.4913 EKtot = 78432.8089 EPtot = -396543.3002 BOND = 1373.7566 ANGLE = 3649.2696 DIHED = 5385.9291 1-4 NB = 1804.0921 1-4 EEL = 24366.0869 VDWAALS = 52356.8994 EELEC = -485479.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 257641.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318111.3417 EKtot = 77992.1975 EPtot = -396103.5392 BOND = 1364.9887 ANGLE = 3719.0065 DIHED = 5399.4217 1-4 NB = 1751.8749 1-4 EEL = 24343.3650 VDWAALS = 52503.4524 EELEC = -485185.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 257642.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318110.3381 EKtot = 78226.2744 EPtot = -396336.6125 BOND = 1404.5467 ANGLE = 3731.1865 DIHED = 5383.2992 1-4 NB = 1776.9400 1-4 EEL = 24329.9242 VDWAALS = 52744.9219 EELEC = -485707.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 257643.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318110.5354 EKtot = 78231.7614 EPtot = -396342.2967 BOND = 1399.2548 ANGLE = 3676.8927 DIHED = 5446.9526 1-4 NB = 1768.5665 1-4 EEL = 24330.5507 VDWAALS = 52508.3488 EELEC = -485472.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 257644.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318109.9659 EKtot = 77960.4508 EPtot = -396070.4167 BOND = 1376.4547 ANGLE = 3687.6504 DIHED = 5384.5156 1-4 NB = 1815.6674 1-4 EEL = 24324.1477 VDWAALS = 52920.4093 EELEC = -485579.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 257645.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318110.4125 EKtot = 78110.2808 EPtot = -396220.6933 BOND = 1329.5113 ANGLE = 3728.6395 DIHED = 5333.3294 1-4 NB = 1805.5547 1-4 EEL = 24401.6345 VDWAALS = 52607.3813 EELEC = -485426.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 257646.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -318109.5555 EKtot = 77623.6285 EPtot = -395733.1840 BOND = 1401.7206 ANGLE = 3675.8651 DIHED = 5330.4423 1-4 NB = 1810.2896 1-4 EEL = 24366.6011 VDWAALS = 52501.9948 EELEC = -484820.0975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 257647.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318109.4236 EKtot = 78334.1843 EPtot = -396443.6079 BOND = 1407.5408 ANGLE = 3619.2248 DIHED = 5403.4332 1-4 NB = 1762.9233 1-4 EEL = 24308.0046 VDWAALS = 52568.1972 EELEC = -485512.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 257648.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318110.9001 EKtot = 78094.5239 EPtot = -396205.4239 BOND = 1404.9469 ANGLE = 3680.9053 DIHED = 5386.0070 1-4 NB = 1788.9553 1-4 EEL = 24345.3926 VDWAALS = 52651.6272 EELEC = -485463.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 257649.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318109.7887 EKtot = 78231.4181 EPtot = -396341.2068 BOND = 1391.5227 ANGLE = 3706.2980 DIHED = 5421.0847 1-4 NB = 1775.5337 1-4 EEL = 24342.4512 VDWAALS = 52592.1385 EELEC = -485570.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 257650.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318110.2642 EKtot = 78169.4852 EPtot = -396279.7494 BOND = 1382.8964 ANGLE = 3624.0787 DIHED = 5404.8164 1-4 NB = 1779.8487 1-4 EEL = 24377.1390 VDWAALS = 52735.3899 EELEC = -485583.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 257651.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.0355 EKtot = 78040.4872 EPtot = -396150.5227 BOND = 1348.7360 ANGLE = 3655.5760 DIHED = 5410.2823 1-4 NB = 1835.0637 1-4 EEL = 24378.7390 VDWAALS = 52141.8997 EELEC = -484920.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 257652.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318111.0037 EKtot = 78084.9508 EPtot = -396195.9545 BOND = 1403.0006 ANGLE = 3685.1894 DIHED = 5365.9251 1-4 NB = 1806.0166 1-4 EEL = 24425.1317 VDWAALS = 52327.9733 EELEC = -485209.1912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 257653.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318110.6849 EKtot = 78107.4918 EPtot = -396218.1767 BOND = 1413.6367 ANGLE = 3721.1744 DIHED = 5354.1443 1-4 NB = 1803.8085 1-4 EEL = 24304.6423 VDWAALS = 52514.0795 EELEC = -485329.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 257654.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318111.2982 EKtot = 77925.2689 EPtot = -396036.5671 BOND = 1347.6917 ANGLE = 3778.5258 DIHED = 5360.2232 1-4 NB = 1789.5536 1-4 EEL = 24400.9128 VDWAALS = 52869.3960 EELEC = -485582.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 257655.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318110.6815 EKtot = 78157.3289 EPtot = -396268.0104 BOND = 1394.0001 ANGLE = 3729.3548 DIHED = 5377.2885 1-4 NB = 1777.2747 1-4 EEL = 24246.0387 VDWAALS = 52066.9305 EELEC = -484858.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 257656.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318112.5193 EKtot = 78133.9277 EPtot = -396246.4470 BOND = 1415.3559 ANGLE = 3742.8546 DIHED = 5365.3617 1-4 NB = 1798.8029 1-4 EEL = 24368.5703 VDWAALS = 52483.0093 EELEC = -485420.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 257657.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318110.2518 EKtot = 78143.8969 EPtot = -396254.1487 BOND = 1421.6329 ANGLE = 3750.3130 DIHED = 5395.8590 1-4 NB = 1774.6745 1-4 EEL = 24320.9273 VDWAALS = 52413.2384 EELEC = -485330.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 257658.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318112.0411 EKtot = 78211.5168 EPtot = -396323.5578 BOND = 1364.8251 ANGLE = 3719.7087 DIHED = 5427.3464 1-4 NB = 1777.9941 1-4 EEL = 24368.8537 VDWAALS = 52258.7419 EELEC = -485241.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 257659.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318111.8523 EKtot = 78267.7124 EPtot = -396379.5647 BOND = 1441.6841 ANGLE = 3710.7361 DIHED = 5419.4564 1-4 NB = 1815.3127 1-4 EEL = 24350.2746 VDWAALS = 52277.0230 EELEC = -485394.0515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 257660.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318111.8879 EKtot = 77894.4105 EPtot = -396006.2984 BOND = 1424.4434 ANGLE = 3743.5846 DIHED = 5388.1683 1-4 NB = 1779.2510 1-4 EEL = 24267.7726 VDWAALS = 52604.8043 EELEC = -485214.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 257661.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318111.2107 EKtot = 78044.7621 EPtot = -396155.9729 BOND = 1400.6945 ANGLE = 3710.8367 DIHED = 5409.1463 1-4 NB = 1781.9388 1-4 EEL = 24377.2415 VDWAALS = 52638.5989 EELEC = -485474.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 257662.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318111.4955 EKtot = 77768.9216 EPtot = -395880.4171 BOND = 1371.4741 ANGLE = 3752.7262 DIHED = 5345.1275 1-4 NB = 1775.4783 1-4 EEL = 24347.2324 VDWAALS = 52651.2552 EELEC = -485123.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 257663.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318111.1691 EKtot = 78492.6145 EPtot = -396603.7836 BOND = 1375.0212 ANGLE = 3699.6399 DIHED = 5372.1774 1-4 NB = 1793.3676 1-4 EEL = 24381.4948 VDWAALS = 52919.0340 EELEC = -486144.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 257664.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318109.0022 EKtot = 78134.2023 EPtot = -396243.2045 BOND = 1413.7294 ANGLE = 3668.1078 DIHED = 5374.7911 1-4 NB = 1747.8143 1-4 EEL = 24317.1268 VDWAALS = 52296.5042 EELEC = -485061.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 257665.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318110.1288 EKtot = 77813.6006 EPtot = -395923.7294 BOND = 1380.7131 ANGLE = 3669.8628 DIHED = 5367.3080 1-4 NB = 1801.8402 1-4 EEL = 24338.8012 VDWAALS = 52116.0779 EELEC = -484598.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 257666.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318112.1597 EKtot = 78315.0675 EPtot = -396427.2272 BOND = 1357.1825 ANGLE = 3678.4443 DIHED = 5373.0817 1-4 NB = 1802.8957 1-4 EEL = 24341.9645 VDWAALS = 52325.3652 EELEC = -485306.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 257667.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318110.9182 EKtot = 78137.4904 EPtot = -396248.4086 BOND = 1369.3242 ANGLE = 3648.4645 DIHED = 5431.3344 1-4 NB = 1792.7841 1-4 EEL = 24339.4154 VDWAALS = 52710.1967 EELEC = -485539.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7467E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 257668.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318110.2074 EKtot = 77951.9355 EPtot = -396062.1430 BOND = 1374.3021 ANGLE = 3624.7753 DIHED = 5421.1682 1-4 NB = 1804.5927 1-4 EEL = 24334.7969 VDWAALS = 52397.3126 EELEC = -485019.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 257669.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318110.3363 EKtot = 77882.8655 EPtot = -395993.2018 BOND = 1371.9380 ANGLE = 3703.4322 DIHED = 5383.9257 1-4 NB = 1802.3904 1-4 EEL = 24283.9933 VDWAALS = 51847.8534 EELEC = -484386.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 257670.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318110.8707 EKtot = 77875.6905 EPtot = -395986.5612 BOND = 1373.2966 ANGLE = 3642.6621 DIHED = 5360.9995 1-4 NB = 1778.0061 1-4 EEL = 24297.9110 VDWAALS = 52257.3113 EELEC = -484696.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 257671.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318111.3441 EKtot = 78105.1903 EPtot = -396216.5344 BOND = 1422.3003 ANGLE = 3674.5722 DIHED = 5349.4294 1-4 NB = 1787.2480 1-4 EEL = 24299.3133 VDWAALS = 52090.7153 EELEC = -484840.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 257672.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318111.1492 EKtot = 78246.2105 EPtot = -396357.3596 BOND = 1434.4384 ANGLE = 3687.4764 DIHED = 5379.8561 1-4 NB = 1764.6762 1-4 EEL = 24295.8813 VDWAALS = 52396.5347 EELEC = -485316.2227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 257673.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.5564 EKtot = 78040.1730 EPtot = -396150.7294 BOND = 1368.0470 ANGLE = 3691.5363 DIHED = 5394.1360 1-4 NB = 1792.9434 1-4 EEL = 24316.4522 VDWAALS = 52177.6721 EELEC = -484891.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 257674.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318110.4071 EKtot = 78241.2439 EPtot = -396351.6510 BOND = 1343.2303 ANGLE = 3754.8787 DIHED = 5371.1784 1-4 NB = 1787.9297 1-4 EEL = 24350.8332 VDWAALS = 52122.8733 EELEC = -485082.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 257675.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318110.5056 EKtot = 78007.4136 EPtot = -396117.9192 BOND = 1374.1610 ANGLE = 3765.6999 DIHED = 5384.7558 1-4 NB = 1791.9468 1-4 EEL = 24293.3777 VDWAALS = 52257.5113 EELEC = -484985.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 257676.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318110.7790 EKtot = 77894.8235 EPtot = -396005.6025 BOND = 1372.3525 ANGLE = 3694.0872 DIHED = 5362.6341 1-4 NB = 1762.4812 1-4 EEL = 24268.3929 VDWAALS = 52558.8011 EELEC = -485024.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 257677.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318112.1380 EKtot = 78134.9047 EPtot = -396247.0427 BOND = 1351.2414 ANGLE = 3715.0024 DIHED = 5377.7817 1-4 NB = 1791.4936 1-4 EEL = 24263.7401 VDWAALS = 52703.2090 EELEC = -485449.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 257678.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318111.2532 EKtot = 78462.9214 EPtot = -396574.1746 BOND = 1361.8132 ANGLE = 3699.9655 DIHED = 5375.5913 1-4 NB = 1729.7221 1-4 EEL = 24248.2675 VDWAALS = 53074.0547 EELEC = -486063.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 257679.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318110.1580 EKtot = 78024.9936 EPtot = -396135.1516 BOND = 1328.2720 ANGLE = 3697.0430 DIHED = 5344.1556 1-4 NB = 1808.2000 1-4 EEL = 24371.9721 VDWAALS = 52441.0902 EELEC = -485125.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 257680.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318109.6806 EKtot = 77992.7154 EPtot = -396102.3960 BOND = 1417.8774 ANGLE = 3739.4589 DIHED = 5417.2296 1-4 NB = 1769.3905 1-4 EEL = 24320.6357 VDWAALS = 52355.9999 EELEC = -485122.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 257681.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318110.2826 EKtot = 78172.1225 EPtot = -396282.4051 BOND = 1374.2525 ANGLE = 3647.8041 DIHED = 5432.8748 1-4 NB = 1797.1331 1-4 EEL = 24280.9269 VDWAALS = 53083.3478 EELEC = -485898.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 257682.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318110.5182 EKtot = 78218.8558 EPtot = -396329.3740 BOND = 1411.3374 ANGLE = 3692.9122 DIHED = 5398.9568 1-4 NB = 1819.3646 1-4 EEL = 24385.5181 VDWAALS = 52352.6920 EELEC = -485390.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7710E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 257683.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318109.7571 EKtot = 78179.7085 EPtot = -396289.4655 BOND = 1382.2425 ANGLE = 3776.2267 DIHED = 5387.8097 1-4 NB = 1780.2101 1-4 EEL = 24278.9038 VDWAALS = 52512.2062 EELEC = -485407.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 257684.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318109.2149 EKtot = 78163.5573 EPtot = -396272.7722 BOND = 1442.1816 ANGLE = 3682.2937 DIHED = 5378.9885 1-4 NB = 1784.9018 1-4 EEL = 24326.7518 VDWAALS = 52800.6157 EELEC = -485688.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 257685.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318110.2720 EKtot = 78087.6833 EPtot = -396197.9552 BOND = 1383.5264 ANGLE = 3639.8711 DIHED = 5405.4498 1-4 NB = 1779.5921 1-4 EEL = 24339.1621 VDWAALS = 52312.8370 EELEC = -485058.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 257686.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318113.3123 EKtot = 78052.4816 EPtot = -396165.7939 BOND = 1378.3026 ANGLE = 3647.9874 DIHED = 5397.6474 1-4 NB = 1796.1644 1-4 EEL = 24349.9680 VDWAALS = 52488.7381 EELEC = -485224.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 257687.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318111.1981 EKtot = 78216.8933 EPtot = -396328.0914 BOND = 1395.9986 ANGLE = 3723.1395 DIHED = 5384.5664 1-4 NB = 1761.5432 1-4 EEL = 24329.2917 VDWAALS = 52674.0800 EELEC = -485596.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 257688.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318112.7902 EKtot = 78200.5506 EPtot = -396313.3408 BOND = 1357.3509 ANGLE = 3716.9257 DIHED = 5370.4441 1-4 NB = 1771.9849 1-4 EEL = 24301.1875 VDWAALS = 52291.8117 EELEC = -485123.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 257689.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318111.2859 EKtot = 78220.3389 EPtot = -396331.6248 BOND = 1436.0273 ANGLE = 3698.2099 DIHED = 5375.6463 1-4 NB = 1785.3831 1-4 EEL = 24342.6687 VDWAALS = 52381.8753 EELEC = -485351.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 257690.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318110.4644 EKtot = 78003.7131 EPtot = -396114.1775 BOND = 1352.4536 ANGLE = 3720.8357 DIHED = 5396.1619 1-4 NB = 1813.2819 1-4 EEL = 24381.4620 VDWAALS = 51744.0078 EELEC = -484522.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 257691.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318109.1315 EKtot = 78153.9532 EPtot = -396263.0847 BOND = 1408.3945 ANGLE = 3726.9717 DIHED = 5387.9130 1-4 NB = 1784.2781 1-4 EEL = 24332.3714 VDWAALS = 52256.3635 EELEC = -485159.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 257692.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318110.4398 EKtot = 78114.9453 EPtot = -396225.3851 BOND = 1339.5168 ANGLE = 3699.1316 DIHED = 5367.7151 1-4 NB = 1802.6054 1-4 EEL = 24399.6058 VDWAALS = 52400.0630 EELEC = -485234.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 257693.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318110.5438 EKtot = 77971.9799 EPtot = -396082.5237 BOND = 1404.3704 ANGLE = 3704.0070 DIHED = 5375.8226 1-4 NB = 1786.8940 1-4 EEL = 24326.1739 VDWAALS = 52387.1387 EELEC = -485066.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 257694.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318112.1929 EKtot = 78054.8185 EPtot = -396167.0114 BOND = 1344.4526 ANGLE = 3687.3088 DIHED = 5396.8017 1-4 NB = 1778.5163 1-4 EEL = 24356.7728 VDWAALS = 51844.3933 EELEC = -484575.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 257695.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318111.9115 EKtot = 78290.2780 EPtot = -396402.1895 BOND = 1434.2138 ANGLE = 3594.4841 DIHED = 5355.8970 1-4 NB = 1796.2482 1-4 EEL = 24412.2422 VDWAALS = 52087.7226 EELEC = -485082.9975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 257696.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318110.8001 EKtot = 78196.5093 EPtot = -396307.3094 BOND = 1430.3117 ANGLE = 3690.1019 DIHED = 5358.0591 1-4 NB = 1757.5451 1-4 EEL = 24288.8036 VDWAALS = 52360.3688 EELEC = -485192.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 257697.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318112.5703 EKtot = 78477.0685 EPtot = -396589.6387 BOND = 1360.7427 ANGLE = 3717.0290 DIHED = 5396.5465 1-4 NB = 1813.3386 1-4 EEL = 24349.0636 VDWAALS = 52853.9202 EELEC = -486080.2795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 257698.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318111.5971 EKtot = 78195.8322 EPtot = -396307.4293 BOND = 1372.4796 ANGLE = 3745.7506 DIHED = 5384.9681 1-4 NB = 1803.8615 1-4 EEL = 24332.0929 VDWAALS = 52431.3958 EELEC = -485377.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 257699.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318110.8356 EKtot = 77840.3964 EPtot = -395951.2320 BOND = 1376.7594 ANGLE = 3734.8045 DIHED = 5403.8994 1-4 NB = 1762.4921 1-4 EEL = 24319.1925 VDWAALS = 52402.4668 EELEC = -484950.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 257700.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318111.0148 EKtot = 78121.5000 EPtot = -396232.5148 BOND = 1385.6192 ANGLE = 3761.7250 DIHED = 5382.6458 1-4 NB = 1787.1760 1-4 EEL = 24388.8509 VDWAALS = 52353.3036 EELEC = -485291.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 257701.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318109.8178 EKtot = 77809.6372 EPtot = -395919.4550 BOND = 1403.3825 ANGLE = 3790.4013 DIHED = 5412.5657 1-4 NB = 1778.6062 1-4 EEL = 24252.0585 VDWAALS = 52413.3988 EELEC = -484969.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 257702.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318110.3810 EKtot = 78173.4560 EPtot = -396283.8369 BOND = 1418.2406 ANGLE = 3703.0084 DIHED = 5395.5407 1-4 NB = 1765.8803 1-4 EEL = 24352.9495 VDWAALS = 52297.6404 EELEC = -485217.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 257703.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318110.6003 EKtot = 78051.2487 EPtot = -396161.8490 BOND = 1437.4020 ANGLE = 3582.1703 DIHED = 5399.3739 1-4 NB = 1805.4153 1-4 EEL = 24378.4738 VDWAALS = 51987.6829 EELEC = -484752.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 257704.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318109.6493 EKtot = 78004.0310 EPtot = -396113.6803 BOND = 1394.1171 ANGLE = 3718.4066 DIHED = 5442.4476 1-4 NB = 1760.7612 1-4 EEL = 24379.5400 VDWAALS = 51701.5998 EELEC = -484510.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 257705.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318111.2312 EKtot = 78106.7036 EPtot = -396217.9348 BOND = 1342.9193 ANGLE = 3657.5444 DIHED = 5370.0080 1-4 NB = 1776.1587 1-4 EEL = 24377.7344 VDWAALS = 52181.1349 EELEC = -484923.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 257706.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318109.3446 EKtot = 78291.5835 EPtot = -396400.9282 BOND = 1381.6429 ANGLE = 3695.2319 DIHED = 5391.0114 1-4 NB = 1792.3677 1-4 EEL = 24408.3773 VDWAALS = 52706.2631 EELEC = -485775.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 257707.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318111.1996 EKtot = 78028.0280 EPtot = -396139.2275 BOND = 1371.7498 ANGLE = 3680.8704 DIHED = 5380.7919 1-4 NB = 1817.7463 1-4 EEL = 24372.8647 VDWAALS = 52242.3370 EELEC = -485005.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 257708.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318110.2627 EKtot = 78197.9951 EPtot = -396308.2578 BOND = 1375.0901 ANGLE = 3704.0785 DIHED = 5376.2718 1-4 NB = 1779.7374 1-4 EEL = 24416.2061 VDWAALS = 52415.4612 EELEC = -485375.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 257709.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318109.2777 EKtot = 77921.5844 EPtot = -396030.8621 BOND = 1376.0170 ANGLE = 3764.5082 DIHED = 5365.9187 1-4 NB = 1809.0292 1-4 EEL = 24381.8756 VDWAALS = 52538.8470 EELEC = -485267.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 257710.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -318110.5318 EKtot = 78632.9927 EPtot = -396743.5245 BOND = 1360.4060 ANGLE = 3777.4505 DIHED = 5418.5710 1-4 NB = 1786.7566 1-4 EEL = 24367.1506 VDWAALS = 52798.8829 EELEC = -486252.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 257711.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318109.4884 EKtot = 78060.2453 EPtot = -396169.7337 BOND = 1376.2325 ANGLE = 3714.1671 DIHED = 5427.1141 1-4 NB = 1801.0778 1-4 EEL = 24404.5583 VDWAALS = 52260.0098 EELEC = -485152.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 257712.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318109.8565 EKtot = 78050.7386 EPtot = -396160.5951 BOND = 1380.7313 ANGLE = 3702.1469 DIHED = 5411.7702 1-4 NB = 1796.1842 1-4 EEL = 24355.9875 VDWAALS = 52273.9903 EELEC = -485081.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 257713.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318111.1444 EKtot = 78066.1662 EPtot = -396177.3106 BOND = 1369.5663 ANGLE = 3662.2704 DIHED = 5410.9368 1-4 NB = 1797.0886 1-4 EEL = 24461.7448 VDWAALS = 52118.5704 EELEC = -484997.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 257714.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318110.3751 EKtot = 77815.0131 EPtot = -395925.3882 BOND = 1392.2347 ANGLE = 3734.6805 DIHED = 5428.5131 1-4 NB = 1763.5594 1-4 EEL = 24299.3517 VDWAALS = 52139.6893 EELEC = -484683.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 257715.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318111.5520 EKtot = 78083.5782 EPtot = -396195.1302 BOND = 1431.7879 ANGLE = 3685.0742 DIHED = 5384.7715 1-4 NB = 1815.1105 1-4 EEL = 24369.1465 VDWAALS = 52819.2280 EELEC = -485700.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 257716.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318109.3912 EKtot = 78184.9296 EPtot = -396294.3208 BOND = 1405.2968 ANGLE = 3693.9172 DIHED = 5410.9896 1-4 NB = 1790.3198 1-4 EEL = 24423.8863 VDWAALS = 51886.4110 EELEC = -484905.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 257717.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318110.8503 EKtot = 78377.4700 EPtot = -396488.3203 BOND = 1399.5852 ANGLE = 3722.3727 DIHED = 5377.8057 1-4 NB = 1776.1300 1-4 EEL = 24370.6220 VDWAALS = 52589.8082 EELEC = -485724.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9459E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 257718.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318108.6053 EKtot = 78280.1581 EPtot = -396388.7634 BOND = 1458.9180 ANGLE = 3702.5043 DIHED = 5419.3659 1-4 NB = 1786.1822 1-4 EEL = 24400.7443 VDWAALS = 52521.3879 EELEC = -485677.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 257719.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318111.8048 EKtot = 78331.1764 EPtot = -396442.9813 BOND = 1371.0197 ANGLE = 3754.9439 DIHED = 5380.3893 1-4 NB = 1776.4301 1-4 EEL = 24342.6067 VDWAALS = 52670.5281 EELEC = -485738.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 257720.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318111.3102 EKtot = 78349.3672 EPtot = -396460.6774 BOND = 1368.1247 ANGLE = 3796.6595 DIHED = 5424.6092 1-4 NB = 1823.2053 1-4 EEL = 24409.6623 VDWAALS = 52768.8833 EELEC = -486051.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 257721.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.0343 EKtot = 77986.0965 EPtot = -396096.1308 BOND = 1383.1910 ANGLE = 3838.0719 DIHED = 5427.6539 1-4 NB = 1775.8555 1-4 EEL = 24360.2061 VDWAALS = 52408.6278 EELEC = -485289.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 257722.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318110.8318 EKtot = 78311.4263 EPtot = -396422.2581 BOND = 1464.7922 ANGLE = 3694.7679 DIHED = 5422.3875 1-4 NB = 1812.9542 1-4 EEL = 24416.7882 VDWAALS = 52798.9613 EELEC = -486032.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 257723.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318109.8551 EKtot = 78323.6666 EPtot = -396433.5217 BOND = 1441.5935 ANGLE = 3723.7025 DIHED = 5377.7919 1-4 NB = 1762.2844 1-4 EEL = 24362.6560 VDWAALS = 53025.7516 EELEC = -486127.3016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 257724.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318109.2464 EKtot = 77945.3849 EPtot = -396054.6313 BOND = 1385.3515 ANGLE = 3731.3316 DIHED = 5376.9444 1-4 NB = 1795.5336 1-4 EEL = 24419.0455 VDWAALS = 52655.7840 EELEC = -485418.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 257725.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318110.2053 EKtot = 78378.6325 EPtot = -396488.8378 BOND = 1408.2364 ANGLE = 3748.7527 DIHED = 5406.1776 1-4 NB = 1775.1429 1-4 EEL = 24352.8399 VDWAALS = 52575.2193 EELEC = -485755.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 257726.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318111.1144 EKtot = 78182.6202 EPtot = -396293.7346 BOND = 1434.3510 ANGLE = 3729.5661 DIHED = 5376.1992 1-4 NB = 1793.8142 1-4 EEL = 24366.4837 VDWAALS = 53114.2295 EELEC = -486108.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 257727.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318109.7494 EKtot = 77980.2108 EPtot = -396089.9603 BOND = 1379.2783 ANGLE = 3802.6256 DIHED = 5417.9174 1-4 NB = 1781.5885 1-4 EEL = 24434.1172 VDWAALS = 52673.3337 EELEC = -485578.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 257728.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318110.3523 EKtot = 78041.1073 EPtot = -396151.4596 BOND = 1427.8814 ANGLE = 3702.8428 DIHED = 5403.9270 1-4 NB = 1782.3118 1-4 EEL = 24417.8705 VDWAALS = 52761.5482 EELEC = -485647.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 257729.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318111.2371 EKtot = 78203.9100 EPtot = -396315.1472 BOND = 1487.7803 ANGLE = 3733.7820 DIHED = 5365.2229 1-4 NB = 1767.5204 1-4 EEL = 24377.8885 VDWAALS = 52420.2933 EELEC = -485467.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 257730.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318110.5457 EKtot = 78083.8938 EPtot = -396194.4396 BOND = 1429.4580 ANGLE = 3797.4007 DIHED = 5394.2739 1-4 NB = 1757.1334 1-4 EEL = 24329.4377 VDWAALS = 52296.7914 EELEC = -485198.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 257731.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318109.8464 EKtot = 77870.9227 EPtot = -395980.7691 BOND = 1413.0883 ANGLE = 3798.1797 DIHED = 5415.6460 1-4 NB = 1781.0831 1-4 EEL = 24397.3872 VDWAALS = 52481.5927 EELEC = -485267.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 257732.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318111.7749 EKtot = 78219.4531 EPtot = -396331.2281 BOND = 1438.9510 ANGLE = 3747.3401 DIHED = 5360.9981 1-4 NB = 1803.6262 1-4 EEL = 24377.7746 VDWAALS = 52673.1933 EELEC = -485733.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 257733.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318109.2145 EKtot = 78100.1922 EPtot = -396209.4068 BOND = 1452.5368 ANGLE = 3743.7433 DIHED = 5395.9958 1-4 NB = 1812.0805 1-4 EEL = 24350.1410 VDWAALS = 52389.4171 EELEC = -485353.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 257734.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318111.5802 EKtot = 77988.0378 EPtot = -396099.6180 BOND = 1368.0170 ANGLE = 3737.2010 DIHED = 5378.6946 1-4 NB = 1786.4572 1-4 EEL = 24401.4539 VDWAALS = 52746.1570 EELEC = -485517.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 257735.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318111.5647 EKtot = 78119.3495 EPtot = -396230.9142 BOND = 1403.1324 ANGLE = 3729.8561 DIHED = 5354.0958 1-4 NB = 1781.2130 1-4 EEL = 24357.3220 VDWAALS = 52564.0924 EELEC = -485420.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 257736.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318111.5942 EKtot = 78034.5157 EPtot = -396146.1099 BOND = 1380.9811 ANGLE = 3672.2737 DIHED = 5388.4546 1-4 NB = 1771.6680 1-4 EEL = 24355.4176 VDWAALS = 52017.8580 EELEC = -484732.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 257737.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318110.1356 EKtot = 77978.4991 EPtot = -396088.6347 BOND = 1408.0922 ANGLE = 3682.5853 DIHED = 5390.5564 1-4 NB = 1778.3998 1-4 EEL = 24369.8976 VDWAALS = 52764.5933 EELEC = -485482.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 257738.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318111.5412 EKtot = 78011.5654 EPtot = -396123.1066 BOND = 1433.6469 ANGLE = 3640.1629 DIHED = 5371.2090 1-4 NB = 1805.0263 1-4 EEL = 24433.1071 VDWAALS = 52612.0406 EELEC = -485418.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 257739.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318109.3424 EKtot = 78035.1065 EPtot = -396144.4490 BOND = 1414.8460 ANGLE = 3713.8382 DIHED = 5377.4205 1-4 NB = 1807.9805 1-4 EEL = 24457.8122 VDWAALS = 52569.0668 EELEC = -485485.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 257740.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318111.7599 EKtot = 78495.8783 EPtot = -396607.6382 BOND = 1374.5426 ANGLE = 3763.9873 DIHED = 5341.4275 1-4 NB = 1777.0070 1-4 EEL = 24428.8228 VDWAALS = 52934.3801 EELEC = -486227.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 257741.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318110.3034 EKtot = 78152.1352 EPtot = -396262.4386 BOND = 1414.2857 ANGLE = 3758.6174 DIHED = 5382.6325 1-4 NB = 1808.1926 1-4 EEL = 24448.5557 VDWAALS = 52831.6548 EELEC = -485906.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 257742.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318111.1839 EKtot = 78289.6581 EPtot = -396400.8420 BOND = 1453.2273 ANGLE = 3664.7505 DIHED = 5330.9026 1-4 NB = 1802.1605 1-4 EEL = 24320.7970 VDWAALS = 52529.0246 EELEC = -485501.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 257743.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318111.9535 EKtot = 78081.6949 EPtot = -396193.6484 BOND = 1374.7587 ANGLE = 3740.5253 DIHED = 5373.9692 1-4 NB = 1792.0467 1-4 EEL = 24385.7930 VDWAALS = 52539.1939 EELEC = -485399.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 257744.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318110.7842 EKtot = 78325.8195 EPtot = -396436.6037 BOND = 1401.4586 ANGLE = 3749.1565 DIHED = 5389.5738 1-4 NB = 1793.1386 1-4 EEL = 24446.7258 VDWAALS = 52545.2875 EELEC = -485761.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 257745.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318112.0860 EKtot = 78202.5223 EPtot = -396314.6083 BOND = 1365.0898 ANGLE = 3671.4320 DIHED = 5380.2855 1-4 NB = 1761.0300 1-4 EEL = 24430.2062 VDWAALS = 52426.3850 EELEC = -485349.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 257746.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318109.6005 EKtot = 78223.4658 EPtot = -396333.0663 BOND = 1453.4736 ANGLE = 3723.4656 DIHED = 5421.7183 1-4 NB = 1787.7285 1-4 EEL = 24387.9741 VDWAALS = 52371.3019 EELEC = -485478.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 257747.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318109.4069 EKtot = 77983.0377 EPtot = -396092.4446 BOND = 1406.5168 ANGLE = 3719.1067 DIHED = 5362.9587 1-4 NB = 1782.7792 1-4 EEL = 24393.5204 VDWAALS = 52253.9447 EELEC = -485011.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 257748.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318110.1051 EKtot = 77876.6074 EPtot = -395986.7125 BOND = 1420.5626 ANGLE = 3732.4094 DIHED = 5349.6100 1-4 NB = 1791.2672 1-4 EEL = 24349.5584 VDWAALS = 52609.8874 EELEC = -485240.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 257749.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318110.6775 EKtot = 78302.2061 EPtot = -396412.8836 BOND = 1442.0873 ANGLE = 3692.9107 DIHED = 5345.4077 1-4 NB = 1759.3557 1-4 EEL = 24354.9746 VDWAALS = 51968.3881 EELEC = -484976.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 257750.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318110.5593 EKtot = 78190.8869 EPtot = -396301.4462 BOND = 1433.8552 ANGLE = 3714.9917 DIHED = 5413.0220 1-4 NB = 1769.0123 1-4 EEL = 24379.5321 VDWAALS = 52721.5745 EELEC = -485733.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 257751.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318108.3509 EKtot = 77945.6590 EPtot = -396054.0099 BOND = 1452.0377 ANGLE = 3737.9327 DIHED = 5394.8159 1-4 NB = 1775.6477 1-4 EEL = 24356.3388 VDWAALS = 53108.6161 EELEC = -485879.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 257752.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318111.2667 EKtot = 78285.6276 EPtot = -396396.8944 BOND = 1426.7087 ANGLE = 3701.9988 DIHED = 5357.3510 1-4 NB = 1788.5977 1-4 EEL = 24398.2948 VDWAALS = 52405.3199 EELEC = -485475.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 257753.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318110.9365 EKtot = 78282.5563 EPtot = -396393.4928 BOND = 1398.6573 ANGLE = 3726.1825 DIHED = 5362.3345 1-4 NB = 1781.2157 1-4 EEL = 24413.8923 VDWAALS = 52698.5716 EELEC = -485774.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 257754.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318110.8361 EKtot = 78345.2273 EPtot = -396456.0634 BOND = 1402.8567 ANGLE = 3601.4711 DIHED = 5373.5933 1-4 NB = 1820.2894 1-4 EEL = 24454.8515 VDWAALS = 52685.9214 EELEC = -485795.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 257755.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318109.6814 EKtot = 78327.3242 EPtot = -396437.0056 BOND = 1471.3858 ANGLE = 3676.4281 DIHED = 5356.8057 1-4 NB = 1751.6688 1-4 EEL = 24362.8674 VDWAALS = 52360.8503 EELEC = -485417.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 257756.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318111.1477 EKtot = 78002.1562 EPtot = -396113.3038 BOND = 1424.3669 ANGLE = 3690.5156 DIHED = 5325.2009 1-4 NB = 1779.5472 1-4 EEL = 24387.9777 VDWAALS = 52864.2787 EELEC = -485585.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 257757.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318112.2256 EKtot = 78287.1377 EPtot = -396399.3633 BOND = 1436.0294 ANGLE = 3647.4395 DIHED = 5364.0431 1-4 NB = 1776.2608 1-4 EEL = 24374.9438 VDWAALS = 52476.5663 EELEC = -485474.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 257758.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318111.0975 EKtot = 78200.8580 EPtot = -396311.9555 BOND = 1413.2438 ANGLE = 3546.9865 DIHED = 5365.9420 1-4 NB = 1783.7487 1-4 EEL = 24352.4292 VDWAALS = 52420.5408 EELEC = -485194.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 257759.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318110.4706 EKtot = 78034.3376 EPtot = -396144.8082 BOND = 1366.3707 ANGLE = 3715.1814 DIHED = 5392.8324 1-4 NB = 1810.0105 1-4 EEL = 24425.6073 VDWAALS = 52263.3721 EELEC = -485118.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 257760.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318110.3346 EKtot = 78243.9941 EPtot = -396354.3287 BOND = 1338.6991 ANGLE = 3684.6546 DIHED = 5405.7589 1-4 NB = 1794.5117 1-4 EEL = 24375.1181 VDWAALS = 52581.4012 EELEC = -485534.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 257761.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318110.7515 EKtot = 78050.1109 EPtot = -396160.8624 BOND = 1349.9383 ANGLE = 3687.9649 DIHED = 5410.7093 1-4 NB = 1790.2565 1-4 EEL = 24405.9004 VDWAALS = 52962.1246 EELEC = -485767.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 257762.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318110.0451 EKtot = 78042.4596 EPtot = -396152.5047 BOND = 1408.3662 ANGLE = 3691.4269 DIHED = 5380.6151 1-4 NB = 1731.7477 1-4 EEL = 24277.8869 VDWAALS = 52718.4247 EELEC = -485360.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 257763.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318111.0291 EKtot = 78128.5230 EPtot = -396239.5521 BOND = 1375.8246 ANGLE = 3686.8919 DIHED = 5346.6379 1-4 NB = 1804.4053 1-4 EEL = 24409.4235 VDWAALS = 52991.6032 EELEC = -485854.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 257764.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318111.4274 EKtot = 77955.1438 EPtot = -396066.5713 BOND = 1366.3722 ANGLE = 3713.2571 DIHED = 5404.6857 1-4 NB = 1837.9440 1-4 EEL = 24458.1831 VDWAALS = 51877.8190 EELEC = -484724.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 257765.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318110.1491 EKtot = 78068.8210 EPtot = -396178.9701 BOND = 1376.6477 ANGLE = 3747.4446 DIHED = 5412.1459 1-4 NB = 1807.1992 1-4 EEL = 24357.0827 VDWAALS = 52064.8919 EELEC = -484944.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 257766.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318109.3547 EKtot = 78336.2555 EPtot = -396445.6102 BOND = 1438.9637 ANGLE = 3679.2287 DIHED = 5396.3726 1-4 NB = 1780.0284 1-4 EEL = 24376.6967 VDWAALS = 52424.6958 EELEC = -485541.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 257767.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318109.3038 EKtot = 77889.8825 EPtot = -395999.1863 BOND = 1362.1280 ANGLE = 3778.3868 DIHED = 5473.4188 1-4 NB = 1799.4961 1-4 EEL = 24361.8512 VDWAALS = 52462.9144 EELEC = -485237.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 257768.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318109.6036 EKtot = 78118.0118 EPtot = -396227.6154 BOND = 1367.8482 ANGLE = 3736.1843 DIHED = 5443.0479 1-4 NB = 1801.1696 1-4 EEL = 24410.2653 VDWAALS = 52176.6931 EELEC = -485162.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 257769.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318109.1108 EKtot = 78018.9068 EPtot = -396128.0176 BOND = 1420.1880 ANGLE = 3775.9862 DIHED = 5422.8103 1-4 NB = 1790.0908 1-4 EEL = 24387.4323 VDWAALS = 52257.0508 EELEC = -485181.5760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 257770.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318110.3719 EKtot = 77880.3389 EPtot = -395990.7109 BOND = 1375.0668 ANGLE = 3671.5727 DIHED = 5371.7936 1-4 NB = 1799.8536 1-4 EEL = 24418.4690 VDWAALS = 52424.5091 EELEC = -485051.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6287E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 257771.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318110.1569 EKtot = 78033.0188 EPtot = -396143.1757 BOND = 1383.0076 ANGLE = 3724.0706 DIHED = 5381.9380 1-4 NB = 1817.6958 1-4 EEL = 24356.1210 VDWAALS = 52848.2086 EELEC = -485654.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 257772.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318110.6369 EKtot = 78372.7062 EPtot = -396483.3431 BOND = 1361.2632 ANGLE = 3695.5349 DIHED = 5395.7996 1-4 NB = 1775.4133 1-4 EEL = 24347.3259 VDWAALS = 52392.2990 EELEC = -485450.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 257773.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318110.3653 EKtot = 78240.1703 EPtot = -396350.5356 BOND = 1377.2192 ANGLE = 3674.4793 DIHED = 5427.0076 1-4 NB = 1781.4854 1-4 EEL = 24395.5751 VDWAALS = 52218.5022 EELEC = -485224.8043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 257774.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318110.8485 EKtot = 78109.3611 EPtot = -396220.2095 BOND = 1375.7106 ANGLE = 3750.3350 DIHED = 5387.9264 1-4 NB = 1774.4449 1-4 EEL = 24379.9057 VDWAALS = 52138.1189 EELEC = -485026.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 257775.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318111.0089 EKtot = 78024.1917 EPtot = -396135.2006 BOND = 1404.3064 ANGLE = 3698.6342 DIHED = 5363.9307 1-4 NB = 1771.1949 1-4 EEL = 24430.3809 VDWAALS = 52436.0279 EELEC = -485239.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 257776.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318110.3461 EKtot = 78043.8746 EPtot = -396154.2207 BOND = 1419.8235 ANGLE = 3679.3675 DIHED = 5369.7438 1-4 NB = 1787.1886 1-4 EEL = 24363.7950 VDWAALS = 52031.9195 EELEC = -484806.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 257777.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318109.9079 EKtot = 78116.4942 EPtot = -396226.4020 BOND = 1398.3371 ANGLE = 3665.9030 DIHED = 5374.0582 1-4 NB = 1776.8652 1-4 EEL = 24378.9686 VDWAALS = 52410.0226 EELEC = -485230.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 257778.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318109.0718 EKtot = 77836.8442 EPtot = -395945.9160 BOND = 1352.9240 ANGLE = 3729.4172 DIHED = 5352.4038 1-4 NB = 1789.9775 1-4 EEL = 24439.3055 VDWAALS = 52132.9848 EELEC = -484742.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 257779.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318109.9653 EKtot = 77957.0941 EPtot = -396067.0594 BOND = 1381.7406 ANGLE = 3630.4950 DIHED = 5350.9753 1-4 NB = 1799.9153 1-4 EEL = 24436.3559 VDWAALS = 52440.0704 EELEC = -485106.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 257780.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318110.1322 EKtot = 78295.2422 EPtot = -396405.3744 BOND = 1392.0375 ANGLE = 3693.2465 DIHED = 5397.0814 1-4 NB = 1794.7958 1-4 EEL = 24444.2184 VDWAALS = 52408.3875 EELEC = -485535.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 257781.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318109.1487 EKtot = 77881.8122 EPtot = -395990.9610 BOND = 1426.9706 ANGLE = 3681.9402 DIHED = 5390.4033 1-4 NB = 1806.5846 1-4 EEL = 24438.9988 VDWAALS = 52750.0860 EELEC = -485485.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 257782.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318111.3350 EKtot = 78246.6681 EPtot = -396358.0031 BOND = 1370.1541 ANGLE = 3674.0726 DIHED = 5405.3793 1-4 NB = 1791.9478 1-4 EEL = 24412.1914 VDWAALS = 52570.1624 EELEC = -485581.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 257783.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318111.1407 EKtot = 78139.9773 EPtot = -396251.1180 BOND = 1395.1664 ANGLE = 3686.4194 DIHED = 5423.2550 1-4 NB = 1773.0569 1-4 EEL = 24364.8229 VDWAALS = 52458.6823 EELEC = -485352.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 257784.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318108.6049 EKtot = 78026.1797 EPtot = -396134.7846 BOND = 1393.3986 ANGLE = 3745.4439 DIHED = 5376.2167 1-4 NB = 1773.2725 1-4 EEL = 24358.3753 VDWAALS = 52561.2181 EELEC = -485342.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 257785.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318110.2775 EKtot = 78192.6164 EPtot = -396302.8940 BOND = 1354.1250 ANGLE = 3742.4618 DIHED = 5443.7560 1-4 NB = 1766.9111 1-4 EEL = 24388.5281 VDWAALS = 52174.1800 EELEC = -485172.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 257786.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318110.4960 EKtot = 78036.4382 EPtot = -396146.9342 BOND = 1371.6082 ANGLE = 3679.5801 DIHED = 5370.1593 1-4 NB = 1760.1995 1-4 EEL = 24376.1463 VDWAALS = 52355.1300 EELEC = -485059.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 257787.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318109.9025 EKtot = 78061.8566 EPtot = -396171.7592 BOND = 1348.7245 ANGLE = 3738.0948 DIHED = 5395.6664 1-4 NB = 1799.1385 1-4 EEL = 24449.7394 VDWAALS = 51902.5396 EELEC = -484805.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 257788.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318109.8245 EKtot = 77945.1675 EPtot = -396054.9920 BOND = 1395.5096 ANGLE = 3749.1987 DIHED = 5420.9100 1-4 NB = 1808.4006 1-4 EEL = 24399.2240 VDWAALS = 52126.8293 EELEC = -484955.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 257789.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318110.5798 EKtot = 78350.3432 EPtot = -396460.9229 BOND = 1379.1681 ANGLE = 3740.3099 DIHED = 5361.9616 1-4 NB = 1794.9495 1-4 EEL = 24360.6366 VDWAALS = 52669.8027 EELEC = -485767.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 257790.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318109.5592 EKtot = 78110.9875 EPtot = -396220.5468 BOND = 1344.6751 ANGLE = 3666.5687 DIHED = 5380.8405 1-4 NB = 1789.1930 1-4 EEL = 24442.7936 VDWAALS = 53022.6971 EELEC = -485867.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 257791.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318109.4515 EKtot = 78233.4556 EPtot = -396342.9071 BOND = 1405.5027 ANGLE = 3718.6928 DIHED = 5382.4969 1-4 NB = 1799.3334 1-4 EEL = 24364.4774 VDWAALS = 52189.2263 EELEC = -485202.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 257792.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318110.8726 EKtot = 78034.5196 EPtot = -396145.3922 BOND = 1306.0687 ANGLE = 3755.0224 DIHED = 5425.6035 1-4 NB = 1773.2515 1-4 EEL = 24376.6567 VDWAALS = 52318.8919 EELEC = -485100.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 257793.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318113.0785 EKtot = 78476.3378 EPtot = -396589.4162 BOND = 1382.1359 ANGLE = 3673.3388 DIHED = 5419.6002 1-4 NB = 1786.8804 1-4 EEL = 24388.4628 VDWAALS = 52340.2615 EELEC = -485580.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 257794.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318110.6019 EKtot = 78238.2978 EPtot = -396348.8998 BOND = 1399.0034 ANGLE = 3709.2003 DIHED = 5406.7243 1-4 NB = 1792.4154 1-4 EEL = 24384.1048 VDWAALS = 52067.1462 EELEC = -485107.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 257795.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318111.0593 EKtot = 78198.1205 EPtot = -396309.1798 BOND = 1411.4318 ANGLE = 3737.2974 DIHED = 5390.8612 1-4 NB = 1752.1324 1-4 EEL = 24306.6724 VDWAALS = 51995.3631 EELEC = -484902.9380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 257796.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318111.1394 EKtot = 78095.7284 EPtot = -396206.8678 BOND = 1365.5992 ANGLE = 3782.4245 DIHED = 5380.3131 1-4 NB = 1773.5094 1-4 EEL = 24342.5920 VDWAALS = 52822.3381 EELEC = -485673.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 257797.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318110.8778 EKtot = 77985.9641 EPtot = -396096.8419 BOND = 1412.9982 ANGLE = 3739.7280 DIHED = 5411.4623 1-4 NB = 1786.4165 1-4 EEL = 24373.0854 VDWAALS = 52946.1949 EELEC = -485766.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 257798.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318110.7782 EKtot = 78205.9393 EPtot = -396316.7175 BOND = 1448.4441 ANGLE = 3677.8295 DIHED = 5399.9531 1-4 NB = 1795.9991 1-4 EEL = 24341.5996 VDWAALS = 52520.4454 EELEC = -485500.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 257799.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318111.2281 EKtot = 78415.4610 EPtot = -396526.6892 BOND = 1368.5040 ANGLE = 3674.5046 DIHED = 5394.4823 1-4 NB = 1774.2573 1-4 EEL = 24319.6508 VDWAALS = 52336.8765 EELEC = -485394.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 257800.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318112.0392 EKtot = 78094.4226 EPtot = -396206.4618 BOND = 1426.5718 ANGLE = 3633.8477 DIHED = 5378.4242 1-4 NB = 1797.4276 1-4 EEL = 24317.9161 VDWAALS = 51731.7757 EELEC = -484492.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 257800.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318110.9411 EKtot = 78118.9617 EPtot = -396229.9028 BOND = 1393.9169 ANGLE = 3711.4003 DIHED = 5381.8661 1-4 NB = 1788.6716 1-4 EEL = 24362.3301 VDWAALS = 52446.2307 EELEC = -485314.3185 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) = 257800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 0.9729 EKtot = 171.1592 EPtot = 171.4200 BOND = 30.0159 ANGLE = 47.5745 DIHED = 24.8220 1-4 NB = 17.9762 1-4 EEL = 44.8608 VDWAALS = 296.5631 EELEC = 367.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0781 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9160.81 31.03 | Nonbond 19645.41 66.54 | Bond 3.43 0.01 | Angle 27.85 0.09 | Dihedral 111.65 0.38 | Shake 153.50 0.52 | RunMD 419.08 1.42 | Other 1.26 0.00 | ------------------------------ | Total 29522.99 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.90 3.02 | Build List 920.99 3.12 | --------------------------------- | Total 1813.89 6.14 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11373.99 38.53 | Exclude Masked 228.57 0.77 | Other 1238.71 4.20 | --------------------------------- | Total 12841.27 43.50 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 363.60 1.23 | Grid Charges 292.72 0.99 | Scalar Sum 1308.45 4.43 | Gradient Sum 465.49 1.58 | FFT 2504.31 8.48 | --------------------------------- | Total 4934.57 16.71 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.16 0.16 | Image Reassign 8.95 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.19 0.19 | Master Setup CPU time: 1.02 seconds | Master NonSetup CPU time: 31010.12 seconds | Master Total CPU time: 31011.14 seconds 8.61 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31092 seconds | Master Total wall time: 31093 seconds 8.64 hours