------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/13/2008 at 17:45:08 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod235.out | INPCRD: 123_1SVT_chainA_apo_prod234.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod235.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod235.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 =230800.000 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) = 230801.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318137.4109 EKtot = 78084.1793 EPtot = -396221.5902 BOND = 1345.5380 ANGLE = 3690.3682 DIHED = 5388.4406 1-4 NB = 1811.3294 1-4 EEL = 24410.2470 VDWAALS = 52508.9080 EELEC = -485376.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 230802.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318138.1964 EKtot = 78375.1043 EPtot = -396513.3007 BOND = 1387.0651 ANGLE = 3746.4773 DIHED = 5366.8293 1-4 NB = 1794.3645 1-4 EEL = 24357.5567 VDWAALS = 52833.9861 EELEC = -485999.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 230803.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318137.3619 EKtot = 78331.3727 EPtot = -396468.7346 BOND = 1432.9885 ANGLE = 3736.3994 DIHED = 5395.2557 1-4 NB = 1780.0201 1-4 EEL = 24352.3716 VDWAALS = 52338.1699 EELEC = -485503.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 230804.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318137.5266 EKtot = 78247.6529 EPtot = -396385.1795 BOND = 1400.9877 ANGLE = 3663.0390 DIHED = 5398.6761 1-4 NB = 1774.6160 1-4 EEL = 24385.4972 VDWAALS = 52386.7908 EELEC = -485394.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 230805.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318138.3028 EKtot = 78017.4070 EPtot = -396155.7098 BOND = 1360.6767 ANGLE = 3733.1675 DIHED = 5392.9213 1-4 NB = 1777.3373 1-4 EEL = 24367.3203 VDWAALS = 52854.4211 EELEC = -485641.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 230806.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318134.7825 EKtot = 77865.5118 EPtot = -396000.2943 BOND = 1362.7280 ANGLE = 3687.1236 DIHED = 5369.6782 1-4 NB = 1798.0164 1-4 EEL = 24323.6154 VDWAALS = 52338.9608 EELEC = -484880.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 230807.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318136.9451 EKtot = 77887.1929 EPtot = -396024.1380 BOND = 1399.7091 ANGLE = 3730.6919 DIHED = 5346.7334 1-4 NB = 1809.7536 1-4 EEL = 24341.1916 VDWAALS = 52805.0348 EELEC = -485457.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 230808.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318138.4906 EKtot = 78114.4558 EPtot = -396252.9464 BOND = 1405.6401 ANGLE = 3791.6058 DIHED = 5423.4460 1-4 NB = 1771.2848 1-4 EEL = 24272.1119 VDWAALS = 52279.1993 EELEC = -485196.2343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 230809.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318139.5823 EKtot = 78448.2603 EPtot = -396587.8426 BOND = 1388.8628 ANGLE = 3745.3380 DIHED = 5408.5139 1-4 NB = 1806.1767 1-4 EEL = 24358.2951 VDWAALS = 52485.0319 EELEC = -485780.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 230810.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318136.6158 EKtot = 78180.3679 EPtot = -396316.9838 BOND = 1442.0687 ANGLE = 3728.4751 DIHED = 5352.0785 1-4 NB = 1776.9326 1-4 EEL = 24362.1690 VDWAALS = 53099.5211 EELEC = -486078.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 230811.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318136.2363 EKtot = 78108.2470 EPtot = -396244.4834 BOND = 1436.8944 ANGLE = 3724.0892 DIHED = 5372.2223 1-4 NB = 1777.2895 1-4 EEL = 24341.0514 VDWAALS = 52335.1019 EELEC = -485231.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 230812.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318138.8298 EKtot = 78562.5557 EPtot = -396701.3856 BOND = 1400.7554 ANGLE = 3767.8359 DIHED = 5397.1779 1-4 NB = 1771.8380 1-4 EEL = 24345.7724 VDWAALS = 52736.8130 EELEC = -486121.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 230813.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318137.5162 EKtot = 78185.4560 EPtot = -396322.9722 BOND = 1409.3728 ANGLE = 3754.2466 DIHED = 5394.1133 1-4 NB = 1773.3402 1-4 EEL = 24294.7410 VDWAALS = 52801.3186 EELEC = -485750.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 230814.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318135.8847 EKtot = 78339.9894 EPtot = -396475.8742 BOND = 1423.8438 ANGLE = 3785.0132 DIHED = 5428.3667 1-4 NB = 1772.6615 1-4 EEL = 24347.6079 VDWAALS = 52730.0105 EELEC = -485963.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 230815.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318135.6182 EKtot = 78149.7535 EPtot = -396285.3717 BOND = 1462.8535 ANGLE = 3740.7461 DIHED = 5389.2996 1-4 NB = 1784.7681 1-4 EEL = 24383.9994 VDWAALS = 52485.5221 EELEC = -485532.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 230816.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318136.6896 EKtot = 77936.4743 EPtot = -396073.1638 BOND = 1388.0707 ANGLE = 3710.6789 DIHED = 5417.0874 1-4 NB = 1800.2042 1-4 EEL = 24378.2354 VDWAALS = 52343.3705 EELEC = -485110.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 230817.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318136.8080 EKtot = 78117.0847 EPtot = -396253.8927 BOND = 1410.7906 ANGLE = 3751.4958 DIHED = 5386.9802 1-4 NB = 1807.2972 1-4 EEL = 24353.5804 VDWAALS = 52428.5784 EELEC = -485392.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 230818.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318137.2341 EKtot = 77872.9034 EPtot = -396010.1375 BOND = 1409.9007 ANGLE = 3674.7477 DIHED = 5406.5786 1-4 NB = 1786.6387 1-4 EEL = 24329.2415 VDWAALS = 52376.5431 EELEC = -484993.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 230819.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318138.8881 EKtot = 78229.2427 EPtot = -396368.1307 BOND = 1373.7885 ANGLE = 3692.2086 DIHED = 5389.4507 1-4 NB = 1800.2401 1-4 EEL = 24384.7319 VDWAALS = 52561.0437 EELEC = -485569.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 230820.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318139.1266 EKtot = 77955.8729 EPtot = -396094.9996 BOND = 1415.6489 ANGLE = 3737.2992 DIHED = 5378.5981 1-4 NB = 1825.0628 1-4 EEL = 24394.6708 VDWAALS = 52253.6675 EELEC = -485099.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 230821.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318136.7648 EKtot = 77828.3623 EPtot = -395965.1271 BOND = 1409.9260 ANGLE = 3789.2712 DIHED = 5369.9127 1-4 NB = 1795.6803 1-4 EEL = 24356.1198 VDWAALS = 52337.8137 EELEC = -485023.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 230822.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318137.7673 EKtot = 78353.4998 EPtot = -396491.2671 BOND = 1386.5106 ANGLE = 3683.0634 DIHED = 5391.6926 1-4 NB = 1765.6713 1-4 EEL = 24329.3654 VDWAALS = 52492.4191 EELEC = -485539.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 230823.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318137.5388 EKtot = 78046.2304 EPtot = -396183.7692 BOND = 1328.9795 ANGLE = 3626.9788 DIHED = 5383.5140 1-4 NB = 1793.6984 1-4 EEL = 24351.2144 VDWAALS = 52356.6505 EELEC = -485024.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 230824.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318138.1627 EKtot = 78207.4817 EPtot = -396345.6444 BOND = 1377.5867 ANGLE = 3725.1695 DIHED = 5369.4670 1-4 NB = 1766.2534 1-4 EEL = 24373.1873 VDWAALS = 52148.1936 EELEC = -485105.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 230825.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318137.0046 EKtot = 77950.8665 EPtot = -396087.8711 BOND = 1358.9125 ANGLE = 3722.6954 DIHED = 5391.3235 1-4 NB = 1771.0557 1-4 EEL = 24344.6941 VDWAALS = 52686.1869 EELEC = -485362.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 230826.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318134.8868 EKtot = 78011.0821 EPtot = -396145.9689 BOND = 1425.2305 ANGLE = 3707.2145 DIHED = 5438.1032 1-4 NB = 1772.1216 1-4 EEL = 24353.0995 VDWAALS = 52405.7989 EELEC = -485247.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 230827.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318136.4791 EKtot = 78132.9493 EPtot = -396269.4283 BOND = 1383.8463 ANGLE = 3693.2285 DIHED = 5401.2641 1-4 NB = 1783.9999 1-4 EEL = 24342.6623 VDWAALS = 52156.0301 EELEC = -485030.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 230828.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318135.9855 EKtot = 77786.8059 EPtot = -395922.7914 BOND = 1406.4836 ANGLE = 3700.0454 DIHED = 5370.2327 1-4 NB = 1834.7776 1-4 EEL = 24399.3069 VDWAALS = 52288.2363 EELEC = -484921.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 230829.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318135.6240 EKtot = 77875.8462 EPtot = -396011.4701 BOND = 1434.5211 ANGLE = 3695.7616 DIHED = 5404.0386 1-4 NB = 1796.9039 1-4 EEL = 24331.0782 VDWAALS = 52258.8362 EELEC = -484932.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 230830.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318136.7862 EKtot = 78021.5209 EPtot = -396158.3071 BOND = 1341.7999 ANGLE = 3689.0939 DIHED = 5385.7555 1-4 NB = 1817.7272 1-4 EEL = 24361.0776 VDWAALS = 52424.3577 EELEC = -485178.1189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 230831.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318136.7042 EKtot = 78158.4750 EPtot = -396295.1792 BOND = 1339.5156 ANGLE = 3716.6892 DIHED = 5415.4064 1-4 NB = 1792.5980 1-4 EEL = 24363.0727 VDWAALS = 52333.1835 EELEC = -485255.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 230832.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318137.3201 EKtot = 78219.8620 EPtot = -396357.1820 BOND = 1412.5402 ANGLE = 3699.0707 DIHED = 5378.1690 1-4 NB = 1770.4765 1-4 EEL = 24352.8408 VDWAALS = 52513.3845 EELEC = -485483.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 230833.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318137.2610 EKtot = 78058.9286 EPtot = -396196.1896 BOND = 1373.6542 ANGLE = 3709.2174 DIHED = 5394.4575 1-4 NB = 1805.6814 1-4 EEL = 24387.6213 VDWAALS = 52902.1408 EELEC = -485768.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 230834.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318138.1933 EKtot = 78478.0866 EPtot = -396616.2799 BOND = 1375.9852 ANGLE = 3701.0938 DIHED = 5377.1868 1-4 NB = 1779.0714 1-4 EEL = 24367.2383 VDWAALS = 52626.5486 EELEC = -485843.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 230835.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318137.5864 EKtot = 78278.5017 EPtot = -396416.0881 BOND = 1398.8205 ANGLE = 3717.7415 DIHED = 5349.4059 1-4 NB = 1772.4996 1-4 EEL = 24352.4333 VDWAALS = 52877.3660 EELEC = -485884.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 230836.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318136.0530 EKtot = 78064.4726 EPtot = -396200.5257 BOND = 1452.8079 ANGLE = 3732.7134 DIHED = 5400.2476 1-4 NB = 1771.2841 1-4 EEL = 24361.8910 VDWAALS = 52277.0452 EELEC = -485196.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 230837.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318135.4216 EKtot = 77731.1688 EPtot = -395866.5904 BOND = 1428.1333 ANGLE = 3723.2818 DIHED = 5400.8038 1-4 NB = 1787.8335 1-4 EEL = 24388.6534 VDWAALS = 52680.4413 EELEC = -485275.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 230838.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318136.3956 EKtot = 78173.3503 EPtot = -396309.7460 BOND = 1397.6541 ANGLE = 3591.8655 DIHED = 5366.5190 1-4 NB = 1793.8348 1-4 EEL = 24390.2270 VDWAALS = 52399.5623 EELEC = -485249.4087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 230839.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.7605 EKtot = 78142.6586 EPtot = -396279.4191 BOND = 1383.3332 ANGLE = 3752.4024 DIHED = 5355.4016 1-4 NB = 1819.7497 1-4 EEL = 24418.7602 VDWAALS = 52731.6947 EELEC = -485740.7609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 230840.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318134.9802 EKtot = 78256.3959 EPtot = -396391.3761 BOND = 1417.6602 ANGLE = 3707.1834 DIHED = 5359.0362 1-4 NB = 1783.6328 1-4 EEL = 24381.5079 VDWAALS = 52885.2162 EELEC = -485925.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 230841.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318135.8512 EKtot = 78203.6986 EPtot = -396339.5498 BOND = 1369.6085 ANGLE = 3695.8966 DIHED = 5380.5228 1-4 NB = 1786.6246 1-4 EEL = 24454.0825 VDWAALS = 52525.1803 EELEC = -485551.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 230842.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.7108 EKtot = 78144.6619 EPtot = -396281.3728 BOND = 1431.1035 ANGLE = 3754.7699 DIHED = 5357.9189 1-4 NB = 1774.9529 1-4 EEL = 24299.0142 VDWAALS = 52679.0756 EELEC = -485578.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 230843.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318135.2896 EKtot = 78268.2179 EPtot = -396403.5075 BOND = 1392.6730 ANGLE = 3726.6348 DIHED = 5375.6604 1-4 NB = 1767.3554 1-4 EEL = 24319.7449 VDWAALS = 52335.5933 EELEC = -485321.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 230844.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318136.5477 EKtot = 78538.2935 EPtot = -396674.8412 BOND = 1435.9529 ANGLE = 3709.8698 DIHED = 5380.7235 1-4 NB = 1790.0628 1-4 EEL = 24340.0920 VDWAALS = 53077.1870 EELEC = -486408.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 230845.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318136.8417 EKtot = 78147.4449 EPtot = -396284.2866 BOND = 1431.8611 ANGLE = 3752.8737 DIHED = 5359.7549 1-4 NB = 1795.0225 1-4 EEL = 24320.0559 VDWAALS = 52982.4168 EELEC = -485926.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 230846.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318135.0112 EKtot = 78410.8864 EPtot = -396545.8976 BOND = 1432.1919 ANGLE = 3765.2361 DIHED = 5382.5853 1-4 NB = 1788.1284 1-4 EEL = 24363.1916 VDWAALS = 52424.0889 EELEC = -485701.3199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 230847.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318137.1081 EKtot = 78335.3708 EPtot = -396472.4789 BOND = 1380.2881 ANGLE = 3701.4461 DIHED = 5395.7634 1-4 NB = 1786.1567 1-4 EEL = 24370.2753 VDWAALS = 52569.3596 EELEC = -485675.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 230848.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318136.1174 EKtot = 77996.1716 EPtot = -396132.2890 BOND = 1431.6231 ANGLE = 3756.0385 DIHED = 5398.3481 1-4 NB = 1789.3067 1-4 EEL = 24380.9416 VDWAALS = 52299.3615 EELEC = -485187.9084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 230849.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318137.1286 EKtot = 78224.6953 EPtot = -396361.8239 BOND = 1350.9695 ANGLE = 3794.2149 DIHED = 5405.4719 1-4 NB = 1811.2355 1-4 EEL = 24383.6301 VDWAALS = 52585.3195 EELEC = -485692.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 230850.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318137.5148 EKtot = 78154.9610 EPtot = -396292.4759 BOND = 1363.5363 ANGLE = 3713.9019 DIHED = 5403.3225 1-4 NB = 1793.3591 1-4 EEL = 24360.8753 VDWAALS = 52094.2288 EELEC = -485021.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 230851.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318136.0384 EKtot = 78016.6920 EPtot = -396152.7305 BOND = 1460.1263 ANGLE = 3691.3022 DIHED = 5376.0092 1-4 NB = 1802.0671 1-4 EEL = 24337.5918 VDWAALS = 51923.3401 EELEC = -484743.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 230852.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318136.0609 EKtot = 78176.1921 EPtot = -396312.2531 BOND = 1391.5674 ANGLE = 3766.1356 DIHED = 5335.2335 1-4 NB = 1768.8298 1-4 EEL = 24344.9589 VDWAALS = 52642.4510 EELEC = -485561.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 230853.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318135.3757 EKtot = 78200.0167 EPtot = -396335.3923 BOND = 1367.1218 ANGLE = 3722.0917 DIHED = 5383.2939 1-4 NB = 1815.2029 1-4 EEL = 24399.4330 VDWAALS = 52333.6667 EELEC = -485356.2023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 230854.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318137.3736 EKtot = 78057.2003 EPtot = -396194.5740 BOND = 1371.6226 ANGLE = 3675.2816 DIHED = 5383.1863 1-4 NB = 1780.3427 1-4 EEL = 24353.3571 VDWAALS = 52782.4603 EELEC = -485540.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 230855.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -318135.1009 EKtot = 77627.6581 EPtot = -395762.7590 BOND = 1425.7638 ANGLE = 3680.6026 DIHED = 5387.5904 1-4 NB = 1779.7828 1-4 EEL = 24342.8809 VDWAALS = 52227.2116 EELEC = -484606.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 230856.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318138.4173 EKtot = 78206.7182 EPtot = -396345.1355 BOND = 1387.0675 ANGLE = 3683.3323 DIHED = 5401.6823 1-4 NB = 1783.3647 1-4 EEL = 24268.2673 VDWAALS = 52444.7982 EELEC = -485313.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 230857.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318135.7304 EKtot = 78011.0859 EPtot = -396146.8163 BOND = 1397.8742 ANGLE = 3730.1247 DIHED = 5386.6094 1-4 NB = 1779.9050 1-4 EEL = 24297.3992 VDWAALS = 52332.2339 EELEC = -485070.9627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 230858.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318135.5475 EKtot = 77902.7102 EPtot = -396038.2577 BOND = 1428.5537 ANGLE = 3799.9699 DIHED = 5368.3662 1-4 NB = 1748.7947 1-4 EEL = 24289.9084 VDWAALS = 52935.5939 EELEC = -485609.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 230859.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318135.5424 EKtot = 77930.3097 EPtot = -396065.8521 BOND = 1397.4340 ANGLE = 3768.7482 DIHED = 5413.7389 1-4 NB = 1763.5926 1-4 EEL = 24325.9925 VDWAALS = 52508.9140 EELEC = -485244.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 230860.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318135.6419 EKtot = 77803.8630 EPtot = -395939.5049 BOND = 1398.7587 ANGLE = 3724.2864 DIHED = 5395.0367 1-4 NB = 1822.0537 1-4 EEL = 24321.6450 VDWAALS = 52097.4993 EELEC = -484698.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 230861.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318134.0232 EKtot = 77923.2932 EPtot = -396057.3164 BOND = 1429.9485 ANGLE = 3742.6289 DIHED = 5392.5267 1-4 NB = 1776.3150 1-4 EEL = 24324.4055 VDWAALS = 52403.1558 EELEC = -485126.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 230862.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318135.2917 EKtot = 78045.1631 EPtot = -396180.4548 BOND = 1342.2887 ANGLE = 3756.7112 DIHED = 5423.0473 1-4 NB = 1761.2376 1-4 EEL = 24306.8068 VDWAALS = 52452.2998 EELEC = -485222.8462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 230863.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318137.4885 EKtot = 78185.7902 EPtot = -396323.2788 BOND = 1419.7202 ANGLE = 3718.0937 DIHED = 5413.4825 1-4 NB = 1783.2518 1-4 EEL = 24269.2124 VDWAALS = 52913.9073 EELEC = -485840.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7076E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 230864.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318135.9960 EKtot = 78434.8912 EPtot = -396570.8872 BOND = 1377.1853 ANGLE = 3695.6422 DIHED = 5405.4254 1-4 NB = 1767.8660 1-4 EEL = 24299.2853 VDWAALS = 52721.4537 EELEC = -485837.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 230865.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318136.3868 EKtot = 78187.7347 EPtot = -396324.1216 BOND = 1407.4419 ANGLE = 3731.7413 DIHED = 5434.3336 1-4 NB = 1747.2039 1-4 EEL = 24201.0353 VDWAALS = 52858.1516 EELEC = -485704.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 230866.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318136.3349 EKtot = 78141.2929 EPtot = -396277.6278 BOND = 1420.8239 ANGLE = 3669.3143 DIHED = 5388.6418 1-4 NB = 1790.1419 1-4 EEL = 24293.4265 VDWAALS = 52434.0915 EELEC = -485274.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 230867.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.2398 EKtot = 78142.3130 EPtot = -396278.5528 BOND = 1379.6106 ANGLE = 3701.3672 DIHED = 5385.8489 1-4 NB = 1800.9440 1-4 EEL = 24313.9302 VDWAALS = 52379.3328 EELEC = -485239.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 230868.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318139.5291 EKtot = 78369.0823 EPtot = -396508.6113 BOND = 1340.4403 ANGLE = 3724.6801 DIHED = 5380.1171 1-4 NB = 1765.9690 1-4 EEL = 24324.3550 VDWAALS = 52643.4753 EELEC = -485687.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 230869.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318137.9855 EKtot = 78398.7128 EPtot = -396536.6983 BOND = 1403.5108 ANGLE = 3728.3872 DIHED = 5345.1716 1-4 NB = 1790.1849 1-4 EEL = 24291.2635 VDWAALS = 52808.5040 EELEC = -485903.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 230870.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318137.0255 EKtot = 77975.1264 EPtot = -396112.1519 BOND = 1375.8553 ANGLE = 3718.4683 DIHED = 5394.9895 1-4 NB = 1822.0668 1-4 EEL = 24295.1995 VDWAALS = 52591.1733 EELEC = -485309.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9169E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 230871.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318135.7015 EKtot = 77895.4555 EPtot = -396031.1570 BOND = 1340.1826 ANGLE = 3700.4621 DIHED = 5402.3101 1-4 NB = 1778.0483 1-4 EEL = 24381.4662 VDWAALS = 52209.7932 EELEC = -484843.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 230872.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318137.4164 EKtot = 78197.2794 EPtot = -396334.6958 BOND = 1379.3428 ANGLE = 3694.8795 DIHED = 5333.3629 1-4 NB = 1796.0317 1-4 EEL = 24384.5958 VDWAALS = 52388.6634 EELEC = -485311.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 230873.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318136.0617 EKtot = 78139.9054 EPtot = -396275.9671 BOND = 1363.8011 ANGLE = 3787.7715 DIHED = 5353.4161 1-4 NB = 1761.5306 1-4 EEL = 24329.7291 VDWAALS = 52504.7686 EELEC = -485376.9841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 230874.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318135.7023 EKtot = 78414.5622 EPtot = -396550.2645 BOND = 1373.5556 ANGLE = 3779.7918 DIHED = 5377.5093 1-4 NB = 1820.4874 1-4 EEL = 24346.2781 VDWAALS = 52492.8559 EELEC = -485740.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 230875.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318135.6429 EKtot = 77862.0605 EPtot = -395997.7034 BOND = 1381.3880 ANGLE = 3815.6240 DIHED = 5391.6154 1-4 NB = 1772.0983 1-4 EEL = 24347.1200 VDWAALS = 51996.1206 EELEC = -484701.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 230876.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318136.7296 EKtot = 77888.0758 EPtot = -396024.8054 BOND = 1365.1904 ANGLE = 3712.6923 DIHED = 5355.6244 1-4 NB = 1801.4863 1-4 EEL = 24328.0521 VDWAALS = 52492.5893 EELEC = -485080.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 230877.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318136.0406 EKtot = 77977.8754 EPtot = -396113.9160 BOND = 1366.7638 ANGLE = 3747.4690 DIHED = 5414.3540 1-4 NB = 1763.6426 1-4 EEL = 24345.6129 VDWAALS = 52692.4772 EELEC = -485444.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 230878.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318135.3788 EKtot = 78061.1448 EPtot = -396196.5236 BOND = 1379.7315 ANGLE = 3777.0951 DIHED = 5400.2102 1-4 NB = 1792.3568 1-4 EEL = 24290.7704 VDWAALS = 52595.4834 EELEC = -485432.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 230879.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318136.5456 EKtot = 78288.6203 EPtot = -396425.1660 BOND = 1420.2565 ANGLE = 3751.0551 DIHED = 5390.9679 1-4 NB = 1803.0407 1-4 EEL = 24334.0173 VDWAALS = 52297.1334 EELEC = -485421.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 230880.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318137.1966 EKtot = 78301.4797 EPtot = -396438.6763 BOND = 1428.9487 ANGLE = 3800.9729 DIHED = 5367.2648 1-4 NB = 1794.4767 1-4 EEL = 24281.6139 VDWAALS = 52190.3799 EELEC = -485302.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 230881.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318137.0063 EKtot = 78300.8192 EPtot = -396437.8255 BOND = 1383.8973 ANGLE = 3791.0764 DIHED = 5407.9823 1-4 NB = 1795.2086 1-4 EEL = 24301.7823 VDWAALS = 52423.2442 EELEC = -485541.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 230882.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318136.2656 EKtot = 77795.7944 EPtot = -395932.0600 BOND = 1371.1154 ANGLE = 3715.2941 DIHED = 5408.8248 1-4 NB = 1808.5307 1-4 EEL = 24359.2755 VDWAALS = 52489.5049 EELEC = -485084.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 230883.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318136.4280 EKtot = 77852.4567 EPtot = -395988.8847 BOND = 1397.2700 ANGLE = 3777.7999 DIHED = 5420.5317 1-4 NB = 1797.3548 1-4 EEL = 24261.3429 VDWAALS = 52593.2480 EELEC = -485236.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 230884.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318135.5628 EKtot = 78200.6453 EPtot = -396336.2080 BOND = 1390.3015 ANGLE = 3697.1982 DIHED = 5432.3933 1-4 NB = 1785.5160 1-4 EEL = 24303.3129 VDWAALS = 52759.8207 EELEC = -485704.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 230885.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318138.4289 EKtot = 78322.8152 EPtot = -396461.2442 BOND = 1402.5324 ANGLE = 3660.6677 DIHED = 5408.9299 1-4 NB = 1773.0254 1-4 EEL = 24296.1062 VDWAALS = 52591.0225 EELEC = -485593.5282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 230886.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318137.1025 EKtot = 78287.5144 EPtot = -396424.6169 BOND = 1404.1662 ANGLE = 3700.1310 DIHED = 5454.5626 1-4 NB = 1783.5667 1-4 EEL = 24310.9750 VDWAALS = 52506.9795 EELEC = -485584.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 230887.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318136.9566 EKtot = 78244.9225 EPtot = -396381.8791 BOND = 1355.6595 ANGLE = 3725.0902 DIHED = 5404.1741 1-4 NB = 1781.0448 1-4 EEL = 24250.3699 VDWAALS = 53237.5659 EELEC = -486135.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 230888.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318135.7179 EKtot = 78550.6392 EPtot = -396686.3572 BOND = 1394.6443 ANGLE = 3758.8140 DIHED = 5404.1265 1-4 NB = 1784.1093 1-4 EEL = 24353.0571 VDWAALS = 52760.0940 EELEC = -486141.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 230889.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318136.5058 EKtot = 78189.0457 EPtot = -396325.5515 BOND = 1415.4130 ANGLE = 3704.4772 DIHED = 5399.1029 1-4 NB = 1801.9457 1-4 EEL = 24352.1947 VDWAALS = 52453.8715 EELEC = -485452.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 230890.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.1297 EKtot = 78143.7753 EPtot = -396279.9050 BOND = 1351.9216 ANGLE = 3776.8358 DIHED = 5360.0672 1-4 NB = 1785.8814 1-4 EEL = 24310.3320 VDWAALS = 52801.5294 EELEC = -485666.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2127E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 230891.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318135.4967 EKtot = 78134.7604 EPtot = -396270.2571 BOND = 1386.1744 ANGLE = 3722.0664 DIHED = 5383.6029 1-4 NB = 1784.0722 1-4 EEL = 24316.3635 VDWAALS = 52897.1967 EELEC = -485759.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 230892.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318135.3830 EKtot = 78281.0534 EPtot = -396416.4364 BOND = 1382.5870 ANGLE = 3713.2888 DIHED = 5353.4385 1-4 NB = 1805.1299 1-4 EEL = 24398.7095 VDWAALS = 52809.3667 EELEC = -485878.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 230893.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318136.1081 EKtot = 78259.0602 EPtot = -396395.1683 BOND = 1383.2283 ANGLE = 3689.3429 DIHED = 5391.7240 1-4 NB = 1790.9470 1-4 EEL = 24331.3331 VDWAALS = 52249.8745 EELEC = -485231.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 230894.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318134.8665 EKtot = 78052.1974 EPtot = -396187.0639 BOND = 1381.1355 ANGLE = 3651.1067 DIHED = 5342.5992 1-4 NB = 1788.0814 1-4 EEL = 24355.7917 VDWAALS = 52741.6085 EELEC = -485447.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 230895.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318137.2253 EKtot = 77879.7113 EPtot = -396016.9366 BOND = 1390.4917 ANGLE = 3694.4381 DIHED = 5356.5398 1-4 NB = 1787.2417 1-4 EEL = 24377.8939 VDWAALS = 52090.4123 EELEC = -484713.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 230896.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318137.1390 EKtot = 78095.2827 EPtot = -396232.4217 BOND = 1373.6099 ANGLE = 3638.7488 DIHED = 5405.1236 1-4 NB = 1790.1696 1-4 EEL = 24359.6560 VDWAALS = 52611.0377 EELEC = -485410.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 230897.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318134.8919 EKtot = 77989.4362 EPtot = -396124.3280 BOND = 1385.6499 ANGLE = 3659.3725 DIHED = 5404.5951 1-4 NB = 1758.6239 1-4 EEL = 24279.0448 VDWAALS = 52417.5746 EELEC = -485029.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 230898.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318134.1219 EKtot = 77893.9208 EPtot = -396028.0426 BOND = 1387.6715 ANGLE = 3738.8543 DIHED = 5363.8598 1-4 NB = 1785.5735 1-4 EEL = 24255.8906 VDWAALS = 52560.8484 EELEC = -485120.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 230899.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318133.1210 EKtot = 77846.1964 EPtot = -395979.3174 BOND = 1394.3076 ANGLE = 3634.1412 DIHED = 5340.9325 1-4 NB = 1790.4255 1-4 EEL = 24312.8066 VDWAALS = 52306.8467 EELEC = -484758.7773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 230900.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318136.0031 EKtot = 77854.0977 EPtot = -395990.1008 BOND = 1376.1564 ANGLE = 3642.9513 DIHED = 5419.2747 1-4 NB = 1807.6801 1-4 EEL = 24336.9394 VDWAALS = 52060.2935 EELEC = -484633.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 230901.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318136.6424 EKtot = 77789.7434 EPtot = -395926.3858 BOND = 1399.0595 ANGLE = 3636.9541 DIHED = 5360.6744 1-4 NB = 1767.8306 1-4 EEL = 24354.7264 VDWAALS = 52782.5637 EELEC = -485228.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 230902.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318136.7003 EKtot = 77894.9045 EPtot = -396031.6048 BOND = 1376.2639 ANGLE = 3662.5414 DIHED = 5413.5174 1-4 NB = 1778.2306 1-4 EEL = 24291.7049 VDWAALS = 51984.6776 EELEC = -484538.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 230903.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318135.1689 EKtot = 77862.4255 EPtot = -395997.5945 BOND = 1360.7816 ANGLE = 3755.4872 DIHED = 5392.5429 1-4 NB = 1778.0058 1-4 EEL = 24352.6365 VDWAALS = 51980.6242 EELEC = -484617.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 230904.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318135.5180 EKtot = 77896.0447 EPtot = -396031.5626 BOND = 1387.5062 ANGLE = 3650.8058 DIHED = 5386.6550 1-4 NB = 1782.6168 1-4 EEL = 24315.5708 VDWAALS = 51777.3706 EELEC = -484332.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 230905.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318135.9412 EKtot = 78186.3122 EPtot = -396322.2534 BOND = 1359.4209 ANGLE = 3758.3049 DIHED = 5424.7674 1-4 NB = 1795.3608 1-4 EEL = 24312.3761 VDWAALS = 53122.1151 EELEC = -486094.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 230906.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318136.4170 EKtot = 77921.3253 EPtot = -396057.7423 BOND = 1380.3503 ANGLE = 3699.8451 DIHED = 5394.7134 1-4 NB = 1761.7707 1-4 EEL = 24316.5007 VDWAALS = 52843.1143 EELEC = -485454.0368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 230907.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318136.1145 EKtot = 78321.2171 EPtot = -396457.3316 BOND = 1391.5128 ANGLE = 3668.9914 DIHED = 5376.7071 1-4 NB = 1788.1446 1-4 EEL = 24364.2214 VDWAALS = 52182.6210 EELEC = -485229.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 230908.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318137.7852 EKtot = 78307.7469 EPtot = -396445.5321 BOND = 1404.3770 ANGLE = 3710.6693 DIHED = 5400.0152 1-4 NB = 1788.8317 1-4 EEL = 24327.9262 VDWAALS = 52552.9622 EELEC = -485630.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 230909.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318134.5170 EKtot = 78118.3648 EPtot = -396252.8818 BOND = 1414.8882 ANGLE = 3698.7571 DIHED = 5408.5272 1-4 NB = 1818.8123 1-4 EEL = 24366.1694 VDWAALS = 52739.6497 EELEC = -485699.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 230910.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318137.0309 EKtot = 78416.5423 EPtot = -396553.5732 BOND = 1378.8483 ANGLE = 3651.1236 DIHED = 5386.1093 1-4 NB = 1792.0488 1-4 EEL = 24336.7461 VDWAALS = 52773.9075 EELEC = -485872.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 230911.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318135.0962 EKtot = 78205.6888 EPtot = -396340.7850 BOND = 1450.4750 ANGLE = 3733.8049 DIHED = 5363.3696 1-4 NB = 1762.9170 1-4 EEL = 24286.8934 VDWAALS = 52183.3796 EELEC = -485121.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 230912.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318135.3912 EKtot = 78144.3471 EPtot = -396279.7383 BOND = 1414.7543 ANGLE = 3769.3543 DIHED = 5365.4319 1-4 NB = 1792.7207 1-4 EEL = 24314.6112 VDWAALS = 52757.3001 EELEC = -485693.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 230913.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318134.6009 EKtot = 78053.3714 EPtot = -396187.9723 BOND = 1384.7802 ANGLE = 3698.0005 DIHED = 5415.4507 1-4 NB = 1799.0708 1-4 EEL = 24316.4189 VDWAALS = 52672.1016 EELEC = -485473.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 230914.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318135.5571 EKtot = 78127.9218 EPtot = -396263.4789 BOND = 1412.8618 ANGLE = 3654.2060 DIHED = 5429.1797 1-4 NB = 1808.0169 1-4 EEL = 24346.6969 VDWAALS = 52348.8707 EELEC = -485263.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 230915.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318135.5465 EKtot = 78029.9954 EPtot = -396165.5419 BOND = 1391.0858 ANGLE = 3769.5828 DIHED = 5426.6030 1-4 NB = 1806.8562 1-4 EEL = 24317.3349 VDWAALS = 52439.6797 EELEC = -485316.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 230916.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318135.1682 EKtot = 77826.3530 EPtot = -395961.5212 BOND = 1440.6400 ANGLE = 3771.1332 DIHED = 5402.2378 1-4 NB = 1775.8840 1-4 EEL = 24258.3139 VDWAALS = 52551.5443 EELEC = -485161.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 230917.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318136.0436 EKtot = 77966.3410 EPtot = -396102.3846 BOND = 1389.1826 ANGLE = 3713.8848 DIHED = 5428.5224 1-4 NB = 1786.9443 1-4 EEL = 24344.2980 VDWAALS = 52664.3721 EELEC = -485429.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 230918.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318136.1752 EKtot = 78137.0647 EPtot = -396273.2399 BOND = 1395.7658 ANGLE = 3763.5625 DIHED = 5434.1386 1-4 NB = 1779.1188 1-4 EEL = 24310.3667 VDWAALS = 52314.2678 EELEC = -485270.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 230919.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318136.5607 EKtot = 77927.7797 EPtot = -396064.3403 BOND = 1369.0619 ANGLE = 3727.4957 DIHED = 5380.5387 1-4 NB = 1784.8692 1-4 EEL = 24356.4196 VDWAALS = 51842.2847 EELEC = -484525.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 230920.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.4717 EKtot = 78142.5879 EPtot = -396279.0596 BOND = 1391.2568 ANGLE = 3704.4832 DIHED = 5445.9472 1-4 NB = 1804.5612 1-4 EEL = 24332.7748 VDWAALS = 52332.9109 EELEC = -485290.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 230921.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318135.5208 EKtot = 77797.0091 EPtot = -395932.5299 BOND = 1430.4774 ANGLE = 3686.8091 DIHED = 5391.6489 1-4 NB = 1804.4281 1-4 EEL = 24331.0501 VDWAALS = 52374.4701 EELEC = -484951.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 230922.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -318137.5378 EKtot = 78616.1528 EPtot = -396753.6906 BOND = 1386.7630 ANGLE = 3632.0533 DIHED = 5385.3047 1-4 NB = 1758.8612 1-4 EEL = 24266.8045 VDWAALS = 52672.2279 EELEC = -485855.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 230923.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318136.3190 EKtot = 78177.7762 EPtot = -396314.0952 BOND = 1303.2616 ANGLE = 3750.2325 DIHED = 5397.2502 1-4 NB = 1815.9451 1-4 EEL = 24406.6819 VDWAALS = 52900.7853 EELEC = -485888.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 230924.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318135.6994 EKtot = 78122.6142 EPtot = -396258.3136 BOND = 1453.9533 ANGLE = 3699.1483 DIHED = 5407.3268 1-4 NB = 1795.1177 1-4 EEL = 24366.4759 VDWAALS = 52672.4064 EELEC = -485652.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 230925.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318134.8914 EKtot = 78064.7327 EPtot = -396199.6241 BOND = 1376.9444 ANGLE = 3788.0078 DIHED = 5379.6657 1-4 NB = 1791.6342 1-4 EEL = 24417.6784 VDWAALS = 52730.1492 EELEC = -485683.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 230926.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318136.8232 EKtot = 78337.9767 EPtot = -396474.7999 BOND = 1328.7071 ANGLE = 3704.8491 DIHED = 5366.4653 1-4 NB = 1801.0587 1-4 EEL = 24354.4671 VDWAALS = 52575.4326 EELEC = -485605.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 230927.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318135.7207 EKtot = 77766.9700 EPtot = -395902.6907 BOND = 1457.4424 ANGLE = 3802.8576 DIHED = 5417.1354 1-4 NB = 1784.9918 1-4 EEL = 24320.7054 VDWAALS = 52721.6109 EELEC = -485407.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 230928.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318137.0816 EKtot = 77983.4150 EPtot = -396120.4966 BOND = 1403.0368 ANGLE = 3668.0627 DIHED = 5408.6210 1-4 NB = 1816.8662 1-4 EEL = 24414.4442 VDWAALS = 52002.0829 EELEC = -484833.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 230929.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318136.8014 EKtot = 77923.3044 EPtot = -396060.1059 BOND = 1369.4817 ANGLE = 3687.3649 DIHED = 5382.3794 1-4 NB = 1783.4466 1-4 EEL = 24311.6032 VDWAALS = 52213.1319 EELEC = -484807.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 230930.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318136.6381 EKtot = 78044.7384 EPtot = -396181.3765 BOND = 1404.6880 ANGLE = 3664.1017 DIHED = 5416.6111 1-4 NB = 1789.7235 1-4 EEL = 24470.7122 VDWAALS = 52398.5810 EELEC = -485325.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 230931.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318137.8746 EKtot = 78254.9070 EPtot = -396392.7817 BOND = 1389.5500 ANGLE = 3766.0129 DIHED = 5396.1902 1-4 NB = 1756.1489 1-4 EEL = 24299.7545 VDWAALS = 52713.5935 EELEC = -485714.0317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 230932.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318137.3242 EKtot = 78129.0158 EPtot = -396266.3401 BOND = 1422.0951 ANGLE = 3811.1200 DIHED = 5370.8584 1-4 NB = 1735.8954 1-4 EEL = 24279.9636 VDWAALS = 52513.0500 EELEC = -485399.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 230933.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318136.6675 EKtot = 78309.7696 EPtot = -396446.4371 BOND = 1425.9361 ANGLE = 3742.1025 DIHED = 5354.0475 1-4 NB = 1795.9014 1-4 EEL = 24406.2818 VDWAALS = 52721.6638 EELEC = -485892.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 230934.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318136.8154 EKtot = 78197.8128 EPtot = -396334.6282 BOND = 1438.2895 ANGLE = 3791.8241 DIHED = 5370.1588 1-4 NB = 1750.5759 1-4 EEL = 24320.6878 VDWAALS = 52900.1526 EELEC = -485906.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 230935.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318137.6426 EKtot = 78316.5488 EPtot = -396454.1914 BOND = 1404.7194 ANGLE = 3667.8160 DIHED = 5362.9425 1-4 NB = 1793.0024 1-4 EEL = 24374.8627 VDWAALS = 52589.6993 EELEC = -485647.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 230936.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318136.7059 EKtot = 78093.6479 EPtot = -396230.3539 BOND = 1410.1300 ANGLE = 3697.9721 DIHED = 5380.1696 1-4 NB = 1785.6800 1-4 EEL = 24238.2664 VDWAALS = 52640.5091 EELEC = -485383.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 230937.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318137.0834 EKtot = 78303.6238 EPtot = -396440.7072 BOND = 1412.0615 ANGLE = 3754.4421 DIHED = 5413.3185 1-4 NB = 1780.4841 1-4 EEL = 24351.4520 VDWAALS = 52739.2084 EELEC = -485891.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 230938.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318134.8511 EKtot = 78203.4358 EPtot = -396338.2869 BOND = 1392.3336 ANGLE = 3724.2998 DIHED = 5419.1853 1-4 NB = 1814.4467 1-4 EEL = 24350.9884 VDWAALS = 52299.3610 EELEC = -485338.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 230939.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318135.7442 EKtot = 78192.0428 EPtot = -396327.7870 BOND = 1357.5835 ANGLE = 3728.4078 DIHED = 5414.6184 1-4 NB = 1824.6805 1-4 EEL = 24342.9017 VDWAALS = 52529.1520 EELEC = -485525.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 230940.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318135.9096 EKtot = 77954.3322 EPtot = -396090.2417 BOND = 1398.8320 ANGLE = 3695.9771 DIHED = 5425.5952 1-4 NB = 1781.4302 1-4 EEL = 24359.2101 VDWAALS = 52603.2022 EELEC = -485354.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 230941.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318135.7583 EKtot = 78276.8641 EPtot = -396412.6224 BOND = 1355.4813 ANGLE = 3784.2766 DIHED = 5373.7191 1-4 NB = 1766.7673 1-4 EEL = 24338.4916 VDWAALS = 52450.3791 EELEC = -485481.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 230942.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318136.1751 EKtot = 78113.4075 EPtot = -396249.5827 BOND = 1368.3338 ANGLE = 3786.0795 DIHED = 5380.8819 1-4 NB = 1806.5840 1-4 EEL = 24372.7229 VDWAALS = 52703.2737 EELEC = -485667.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 230943.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318135.5854 EKtot = 78054.6848 EPtot = -396190.2702 BOND = 1439.3887 ANGLE = 3794.5583 DIHED = 5410.0453 1-4 NB = 1776.5971 1-4 EEL = 24301.3321 VDWAALS = 52839.4795 EELEC = -485751.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 230944.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318136.6645 EKtot = 78299.7523 EPtot = -396436.4168 BOND = 1385.7318 ANGLE = 3684.8802 DIHED = 5382.5796 1-4 NB = 1786.6443 1-4 EEL = 24382.4276 VDWAALS = 52487.9845 EELEC = -485546.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 230945.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318137.1155 EKtot = 78344.0122 EPtot = -396481.1277 BOND = 1372.1074 ANGLE = 3684.0018 DIHED = 5363.4345 1-4 NB = 1798.6862 1-4 EEL = 24427.0999 VDWAALS = 52715.8798 EELEC = -485842.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 230946.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318134.8509 EKtot = 77967.1405 EPtot = -396101.9914 BOND = 1391.6294 ANGLE = 3697.6854 DIHED = 5407.8580 1-4 NB = 1818.4394 1-4 EEL = 24391.5242 VDWAALS = 52863.3794 EELEC = -485672.5072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 230947.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318137.1890 EKtot = 78058.5642 EPtot = -396195.7532 BOND = 1414.3498 ANGLE = 3708.1105 DIHED = 5420.7052 1-4 NB = 1790.1022 1-4 EEL = 24341.9703 VDWAALS = 52552.4796 EELEC = -485423.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 230948.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318135.8556 EKtot = 78139.7534 EPtot = -396275.6090 BOND = 1345.9489 ANGLE = 3714.8899 DIHED = 5400.3158 1-4 NB = 1809.6957 1-4 EEL = 24387.5227 VDWAALS = 51917.5153 EELEC = -484851.4973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 230949.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318136.2492 EKtot = 78198.7467 EPtot = -396334.9959 BOND = 1378.2155 ANGLE = 3668.6933 DIHED = 5404.7152 1-4 NB = 1778.5616 1-4 EEL = 24366.8830 VDWAALS = 52652.0933 EELEC = -485584.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 230950.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318136.5598 EKtot = 78059.7185 EPtot = -396196.2783 BOND = 1392.0956 ANGLE = 3698.9968 DIHED = 5412.0470 1-4 NB = 1801.7673 1-4 EEL = 24396.5598 VDWAALS = 52207.0464 EELEC = -485104.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 230951.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318135.6058 EKtot = 78227.9212 EPtot = -396363.5269 BOND = 1448.3821 ANGLE = 3739.0217 DIHED = 5368.8354 1-4 NB = 1796.7531 1-4 EEL = 24382.7520 VDWAALS = 51967.2704 EELEC = -485066.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 230952.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318133.8301 EKtot = 77999.8313 EPtot = -396133.6614 BOND = 1417.5493 ANGLE = 3738.7746 DIHED = 5397.6354 1-4 NB = 1787.4982 1-4 EEL = 24327.1157 VDWAALS = 52413.7681 EELEC = -485216.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 230953.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318134.5830 EKtot = 77956.8809 EPtot = -396091.4639 BOND = 1380.9232 ANGLE = 3713.5657 DIHED = 5423.9118 1-4 NB = 1787.1619 1-4 EEL = 24369.8566 VDWAALS = 52746.9152 EELEC = -485513.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 230954.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318135.5637 EKtot = 78213.6334 EPtot = -396349.1971 BOND = 1346.8201 ANGLE = 3709.1008 DIHED = 5436.6688 1-4 NB = 1783.4351 1-4 EEL = 24355.9613 VDWAALS = 52584.3369 EELEC = -485565.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 230955.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318136.4644 EKtot = 78147.9541 EPtot = -396284.4185 BOND = 1363.4556 ANGLE = 3732.5825 DIHED = 5372.5308 1-4 NB = 1819.5273 1-4 EEL = 24389.4369 VDWAALS = 52635.1590 EELEC = -485597.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 230956.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318135.7567 EKtot = 78042.0618 EPtot = -396177.8185 BOND = 1372.9564 ANGLE = 3688.4391 DIHED = 5396.0050 1-4 NB = 1788.0899 1-4 EEL = 24471.1472 VDWAALS = 52182.3617 EELEC = -485076.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 230957.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318137.0590 EKtot = 78264.5031 EPtot = -396401.5620 BOND = 1372.7465 ANGLE = 3684.5337 DIHED = 5394.8652 1-4 NB = 1782.3903 1-4 EEL = 24427.3719 VDWAALS = 53134.2278 EELEC = -486197.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 230958.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318135.3038 EKtot = 77876.9187 EPtot = -396012.2225 BOND = 1396.8280 ANGLE = 3777.2760 DIHED = 5394.4037 1-4 NB = 1782.3482 1-4 EEL = 24385.1222 VDWAALS = 52610.5382 EELEC = -485358.7387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 230959.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318136.5839 EKtot = 77840.8012 EPtot = -395977.3851 BOND = 1417.0223 ANGLE = 3722.9018 DIHED = 5391.1536 1-4 NB = 1779.3354 1-4 EEL = 24437.8138 VDWAALS = 52513.0451 EELEC = -485238.6573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 230960.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318134.3974 EKtot = 77972.0353 EPtot = -396106.4327 BOND = 1354.9362 ANGLE = 3816.3786 DIHED = 5401.3854 1-4 NB = 1816.0617 1-4 EEL = 24356.4857 VDWAALS = 51922.4687 EELEC = -484774.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 230961.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318134.9154 EKtot = 77970.7862 EPtot = -396105.7016 BOND = 1365.0458 ANGLE = 3788.2998 DIHED = 5406.8135 1-4 NB = 1843.9340 1-4 EEL = 24399.6529 VDWAALS = 52057.1467 EELEC = -484966.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 230962.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318136.6664 EKtot = 78230.2444 EPtot = -396366.9108 BOND = 1441.8987 ANGLE = 3673.4124 DIHED = 5407.9344 1-4 NB = 1797.6839 1-4 EEL = 24363.0535 VDWAALS = 52585.9849 EELEC = -485636.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 230963.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318135.6213 EKtot = 77804.6930 EPtot = -395940.3143 BOND = 1405.9531 ANGLE = 3725.9403 DIHED = 5429.9513 1-4 NB = 1792.3633 1-4 EEL = 24390.7764 VDWAALS = 52053.1097 EELEC = -484738.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 230964.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318136.0895 EKtot = 77748.4494 EPtot = -395884.5388 BOND = 1367.7733 ANGLE = 3707.3650 DIHED = 5400.9356 1-4 NB = 1787.5276 1-4 EEL = 24352.6731 VDWAALS = 52370.4780 EELEC = -484871.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 230965.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318136.5219 EKtot = 78121.3750 EPtot = -396257.8969 BOND = 1411.4708 ANGLE = 3654.5397 DIHED = 5372.1866 1-4 NB = 1825.7326 1-4 EEL = 24376.2332 VDWAALS = 52566.4469 EELEC = -485464.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 230966.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318137.5914 EKtot = 78267.5526 EPtot = -396405.1440 BOND = 1416.8622 ANGLE = 3712.9987 DIHED = 5424.3430 1-4 NB = 1795.3224 1-4 EEL = 24375.4032 VDWAALS = 52622.8163 EELEC = -485752.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 230967.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318135.5518 EKtot = 77737.5329 EPtot = -395873.0848 BOND = 1401.3181 ANGLE = 3732.8454 DIHED = 5441.3318 1-4 NB = 1788.1013 1-4 EEL = 24344.0259 VDWAALS = 52302.1921 EELEC = -484882.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 230968.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318135.2760 EKtot = 78161.4740 EPtot = -396296.7500 BOND = 1451.6034 ANGLE = 3729.0531 DIHED = 5435.0465 1-4 NB = 1763.3629 1-4 EEL = 24274.0249 VDWAALS = 52699.0066 EELEC = -485648.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 230969.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318135.8096 EKtot = 78155.7903 EPtot = -396291.5999 BOND = 1368.3217 ANGLE = 3693.0162 DIHED = 5430.7300 1-4 NB = 1793.4460 1-4 EEL = 24458.8568 VDWAALS = 53018.8911 EELEC = -486054.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 230970.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318136.6170 EKtot = 77990.1503 EPtot = -396126.7673 BOND = 1403.3503 ANGLE = 3729.4005 DIHED = 5439.7309 1-4 NB = 1762.6482 1-4 EEL = 24347.9237 VDWAALS = 52726.1954 EELEC = -485536.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 230971.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318134.2089 EKtot = 77959.1389 EPtot = -396093.3478 BOND = 1418.1558 ANGLE = 3712.2088 DIHED = 5412.3047 1-4 NB = 1789.3170 1-4 EEL = 24379.7317 VDWAALS = 52457.6767 EELEC = -485262.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 230972.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318135.6764 EKtot = 77985.2004 EPtot = -396120.8768 BOND = 1400.3159 ANGLE = 3691.3346 DIHED = 5425.2544 1-4 NB = 1749.6733 1-4 EEL = 24317.0508 VDWAALS = 52060.1695 EELEC = -484764.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 230973.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318137.0883 EKtot = 77965.1181 EPtot = -396102.2065 BOND = 1392.9742 ANGLE = 3730.9965 DIHED = 5402.8175 1-4 NB = 1802.4140 1-4 EEL = 24335.0849 VDWAALS = 52328.6565 EELEC = -485095.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 230974.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318135.2371 EKtot = 78458.5992 EPtot = -396593.8364 BOND = 1439.6360 ANGLE = 3648.2915 DIHED = 5391.7124 1-4 NB = 1799.5959 1-4 EEL = 24343.4045 VDWAALS = 52708.1427 EELEC = -485924.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 230975.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318135.0755 EKtot = 78188.3842 EPtot = -396323.4597 BOND = 1384.2715 ANGLE = 3814.6670 DIHED = 5398.8640 1-4 NB = 1792.7337 1-4 EEL = 24324.0275 VDWAALS = 52159.4337 EELEC = -485197.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 230976.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318135.3949 EKtot = 78076.4890 EPtot = -396211.8839 BOND = 1396.1356 ANGLE = 3750.0115 DIHED = 5377.9366 1-4 NB = 1786.9934 1-4 EEL = 24289.2458 VDWAALS = 52333.3953 EELEC = -485145.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 230977.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318135.8638 EKtot = 78082.7853 EPtot = -396218.6491 BOND = 1373.1271 ANGLE = 3689.2187 DIHED = 5417.8336 1-4 NB = 1769.5691 1-4 EEL = 24360.7209 VDWAALS = 52212.0393 EELEC = -485041.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 230978.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318137.0254 EKtot = 78088.3230 EPtot = -396225.3484 BOND = 1347.6513 ANGLE = 3669.0995 DIHED = 5391.4806 1-4 NB = 1813.5342 1-4 EEL = 24439.3021 VDWAALS = 52123.3624 EELEC = -485009.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 230979.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318135.6852 EKtot = 77851.2384 EPtot = -395986.9236 BOND = 1378.8737 ANGLE = 3743.0524 DIHED = 5373.8568 1-4 NB = 1779.4310 1-4 EEL = 24363.7430 VDWAALS = 52573.7645 EELEC = -485199.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 230980.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318135.5225 EKtot = 78170.7470 EPtot = -396306.2694 BOND = 1451.9784 ANGLE = 3605.2114 DIHED = 5391.1320 1-4 NB = 1802.9021 1-4 EEL = 24350.5687 VDWAALS = 52719.3657 EELEC = -485627.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 230981.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318136.2673 EKtot = 78112.1248 EPtot = -396248.3921 BOND = 1353.3582 ANGLE = 3697.5930 DIHED = 5405.6543 1-4 NB = 1799.8481 1-4 EEL = 24346.4498 VDWAALS = 52769.1279 EELEC = -485620.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 230982.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318134.6305 EKtot = 78123.0653 EPtot = -396257.6958 BOND = 1390.9623 ANGLE = 3774.4806 DIHED = 5382.5708 1-4 NB = 1786.0452 1-4 EEL = 24336.7510 VDWAALS = 52358.5346 EELEC = -485287.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 230983.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318134.9732 EKtot = 78133.6104 EPtot = -396268.5836 BOND = 1391.3382 ANGLE = 3741.8028 DIHED = 5404.2023 1-4 NB = 1805.9148 1-4 EEL = 24350.6305 VDWAALS = 53093.2113 EELEC = -486055.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 230984.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318136.5881 EKtot = 78227.2179 EPtot = -396363.8060 BOND = 1379.6710 ANGLE = 3742.2795 DIHED = 5385.4671 1-4 NB = 1770.4471 1-4 EEL = 24303.9369 VDWAALS = 52320.9862 EELEC = -485266.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 230985.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318136.3044 EKtot = 78147.8380 EPtot = -396284.1424 BOND = 1410.8862 ANGLE = 3781.9985 DIHED = 5404.1207 1-4 NB = 1785.5875 1-4 EEL = 24289.0190 VDWAALS = 52431.1281 EELEC = -485386.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 230986.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318137.0608 EKtot = 78159.0869 EPtot = -396296.1477 BOND = 1393.4023 ANGLE = 3712.8341 DIHED = 5381.2671 1-4 NB = 1767.0131 1-4 EEL = 24323.0270 VDWAALS = 52700.4706 EELEC = -485574.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 230987.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318135.4306 EKtot = 77979.7558 EPtot = -396115.1863 BOND = 1407.5181 ANGLE = 3760.4062 DIHED = 5408.0674 1-4 NB = 1770.6775 1-4 EEL = 24255.9089 VDWAALS = 52713.2628 EELEC = -485431.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 230988.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318135.3587 EKtot = 77859.9315 EPtot = -395995.2902 BOND = 1438.7953 ANGLE = 3765.4986 DIHED = 5369.1918 1-4 NB = 1770.6317 1-4 EEL = 24324.8549 VDWAALS = 52087.9575 EELEC = -484752.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 230989.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318134.7222 EKtot = 77979.6464 EPtot = -396114.3686 BOND = 1407.0081 ANGLE = 3705.2430 DIHED = 5380.8207 1-4 NB = 1773.0148 1-4 EEL = 24311.9282 VDWAALS = 52303.9666 EELEC = -484996.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 230990.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318134.9872 EKtot = 77863.8726 EPtot = -395998.8598 BOND = 1397.7517 ANGLE = 3749.6077 DIHED = 5380.0513 1-4 NB = 1793.5671 1-4 EEL = 24326.2666 VDWAALS = 52298.3292 EELEC = -484944.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 230991.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318137.1025 EKtot = 78128.8020 EPtot = -396265.9044 BOND = 1356.9874 ANGLE = 3665.5370 DIHED = 5390.3969 1-4 NB = 1794.7710 1-4 EEL = 24402.5610 VDWAALS = 52159.0182 EELEC = -485035.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 230992.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318134.3338 EKtot = 77820.3815 EPtot = -395954.7152 BOND = 1416.6925 ANGLE = 3698.2889 DIHED = 5412.1031 1-4 NB = 1817.2390 1-4 EEL = 24345.2156 VDWAALS = 52797.9547 EELEC = -485442.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 230993.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318137.1538 EKtot = 78137.8944 EPtot = -396275.0482 BOND = 1411.8758 ANGLE = 3758.3867 DIHED = 5383.4295 1-4 NB = 1800.8267 1-4 EEL = 24363.3187 VDWAALS = 52201.9525 EELEC = -485194.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 230994.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318135.0519 EKtot = 78269.9517 EPtot = -396405.0036 BOND = 1444.7515 ANGLE = 3704.3037 DIHED = 5425.0374 1-4 NB = 1771.1958 1-4 EEL = 24372.9872 VDWAALS = 52451.6464 EELEC = -485574.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 230995.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318136.4983 EKtot = 77937.7716 EPtot = -396074.2699 BOND = 1402.5323 ANGLE = 3715.4177 DIHED = 5402.4077 1-4 NB = 1787.8982 1-4 EEL = 24406.6177 VDWAALS = 52811.2607 EELEC = -485600.4042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 230996.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318135.9737 EKtot = 78016.1017 EPtot = -396152.0753 BOND = 1400.2309 ANGLE = 3791.4111 DIHED = 5385.5815 1-4 NB = 1787.3682 1-4 EEL = 24302.9253 VDWAALS = 52671.0682 EELEC = -485490.6607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 230997.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318135.1219 EKtot = 77833.5862 EPtot = -395968.7082 BOND = 1374.8377 ANGLE = 3680.8117 DIHED = 5364.0690 1-4 NB = 1800.5584 1-4 EEL = 24346.4968 VDWAALS = 52565.9432 EELEC = -485101.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 230998.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318135.6826 EKtot = 77986.0546 EPtot = -396121.7372 BOND = 1394.6766 ANGLE = 3751.4686 DIHED = 5392.2852 1-4 NB = 1778.3722 1-4 EEL = 24350.1117 VDWAALS = 51817.6159 EELEC = -484606.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 230999.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318136.5952 EKtot = 78189.2989 EPtot = -396325.8941 BOND = 1394.8022 ANGLE = 3752.6684 DIHED = 5384.1302 1-4 NB = 1810.4248 1-4 EEL = 24319.6625 VDWAALS = 52002.8509 EELEC = -484990.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 231000.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318137.7134 EKtot = 78034.2383 EPtot = -396171.9517 BOND = 1436.8572 ANGLE = 3783.8629 DIHED = 5405.8905 1-4 NB = 1771.6878 1-4 EEL = 24336.1169 VDWAALS = 51775.9395 EELEC = -484682.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 231001.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318134.1328 EKtot = 77972.8408 EPtot = -396106.9736 BOND = 1373.5708 ANGLE = 3826.2085 DIHED = 5423.8587 1-4 NB = 1802.8388 1-4 EEL = 24370.3431 VDWAALS = 52679.7191 EELEC = -485583.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 231002.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318135.7821 EKtot = 78219.4819 EPtot = -396355.2640 BOND = 1428.1332 ANGLE = 3651.4419 DIHED = 5352.3959 1-4 NB = 1759.8813 1-4 EEL = 24358.9990 VDWAALS = 52695.9311 EELEC = -485602.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 231003.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318135.7147 EKtot = 78113.4370 EPtot = -396249.1517 BOND = 1343.0732 ANGLE = 3748.3346 DIHED = 5356.0571 1-4 NB = 1767.9805 1-4 EEL = 24352.9496 VDWAALS = 52091.5350 EELEC = -484909.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 231004.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318134.8429 EKtot = 77981.4488 EPtot = -396116.2916 BOND = 1381.8178 ANGLE = 3691.6015 DIHED = 5450.4300 1-4 NB = 1785.8638 1-4 EEL = 24320.9268 VDWAALS = 52151.9573 EELEC = -484898.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 231005.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318133.5739 EKtot = 77846.4699 EPtot = -395980.0438 BOND = 1350.3409 ANGLE = 3674.9589 DIHED = 5409.4291 1-4 NB = 1786.7217 1-4 EEL = 24316.2234 VDWAALS = 52310.4002 EELEC = -484828.1180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 231006.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318136.5938 EKtot = 78315.4560 EPtot = -396452.0498 BOND = 1379.4008 ANGLE = 3687.3678 DIHED = 5399.6519 1-4 NB = 1772.9582 1-4 EEL = 24367.9078 VDWAALS = 52597.1519 EELEC = -485656.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 231007.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318135.5004 EKtot = 78051.9091 EPtot = -396187.4095 BOND = 1358.7973 ANGLE = 3716.7547 DIHED = 5400.5874 1-4 NB = 1767.6443 1-4 EEL = 24340.6550 VDWAALS = 52500.0005 EELEC = -485271.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 231008.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318134.8762 EKtot = 77850.6419 EPtot = -395985.5182 BOND = 1387.2262 ANGLE = 3678.0431 DIHED = 5389.2661 1-4 NB = 1787.6346 1-4 EEL = 24366.0100 VDWAALS = 52474.5341 EELEC = -485068.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 231009.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318136.2428 EKtot = 77983.4072 EPtot = -396119.6499 BOND = 1370.6331 ANGLE = 3786.4781 DIHED = 5384.5779 1-4 NB = 1779.1066 1-4 EEL = 24343.2008 VDWAALS = 52375.2945 EELEC = -485158.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 231010.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318135.1718 EKtot = 78045.4416 EPtot = -396180.6134 BOND = 1414.7697 ANGLE = 3736.9739 DIHED = 5450.6008 1-4 NB = 1785.9728 1-4 EEL = 24318.0544 VDWAALS = 52815.1406 EELEC = -485702.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 231011.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318137.3208 EKtot = 78309.4350 EPtot = -396446.7559 BOND = 1377.9461 ANGLE = 3733.0384 DIHED = 5408.1533 1-4 NB = 1764.8125 1-4 EEL = 24307.9884 VDWAALS = 52935.3005 EELEC = -485973.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 231012.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318137.1677 EKtot = 78124.6925 EPtot = -396261.8602 BOND = 1400.7956 ANGLE = 3644.7658 DIHED = 5438.0865 1-4 NB = 1768.4516 1-4 EEL = 24315.8203 VDWAALS = 52653.3166 EELEC = -485483.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 231013.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318136.9177 EKtot = 78133.1338 EPtot = -396270.0515 BOND = 1415.7421 ANGLE = 3717.8496 DIHED = 5434.3500 1-4 NB = 1782.6921 1-4 EEL = 24408.9530 VDWAALS = 52763.9155 EELEC = -485793.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 231014.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318135.8985 EKtot = 78376.2737 EPtot = -396512.1722 BOND = 1389.9394 ANGLE = 3767.9452 DIHED = 5396.3904 1-4 NB = 1825.6791 1-4 EEL = 24360.8002 VDWAALS = 53055.4922 EELEC = -486308.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7776E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 231015.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318134.2819 EKtot = 77783.9705 EPtot = -395918.2524 BOND = 1387.3602 ANGLE = 3633.7337 DIHED = 5424.3263 1-4 NB = 1810.6929 1-4 EEL = 24413.4821 VDWAALS = 52596.5359 EELEC = -485184.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 231016.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318134.4326 EKtot = 78103.3643 EPtot = -396237.7969 BOND = 1425.1039 ANGLE = 3727.8985 DIHED = 5376.8680 1-4 NB = 1766.6289 1-4 EEL = 24312.9817 VDWAALS = 52392.2420 EELEC = -485239.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 231017.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318135.2828 EKtot = 77915.5671 EPtot = -396050.8499 BOND = 1369.7332 ANGLE = 3675.1808 DIHED = 5403.0057 1-4 NB = 1775.2100 1-4 EEL = 24341.9517 VDWAALS = 51477.4330 EELEC = -484093.3644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 231018.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318134.0816 EKtot = 77788.4303 EPtot = -395922.5119 BOND = 1380.9383 ANGLE = 3734.9433 DIHED = 5373.9654 1-4 NB = 1771.6002 1-4 EEL = 24361.0344 VDWAALS = 52419.0010 EELEC = -484963.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 231019.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318136.1680 EKtot = 78098.5329 EPtot = -396234.7009 BOND = 1344.3316 ANGLE = 3716.0530 DIHED = 5394.3293 1-4 NB = 1790.1560 1-4 EEL = 24467.9633 VDWAALS = 52473.6011 EELEC = -485421.1352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3365E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 231020.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318135.3511 EKtot = 78056.6351 EPtot = -396191.9861 BOND = 1399.3443 ANGLE = 3663.9243 DIHED = 5395.9776 1-4 NB = 1775.7441 1-4 EEL = 24452.8946 VDWAALS = 52303.3759 EELEC = -485183.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 231021.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318134.6989 EKtot = 77853.3918 EPtot = -395988.0907 BOND = 1364.7551 ANGLE = 3715.2511 DIHED = 5416.9622 1-4 NB = 1776.1849 1-4 EEL = 24322.7535 VDWAALS = 52112.8471 EELEC = -484696.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 231022.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318134.9112 EKtot = 78048.6423 EPtot = -396183.5535 BOND = 1405.0646 ANGLE = 3688.7940 DIHED = 5415.1695 1-4 NB = 1802.6002 1-4 EEL = 24396.2863 VDWAALS = 52618.6646 EELEC = -485510.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 231023.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318134.9311 EKtot = 78050.6534 EPtot = -396185.5844 BOND = 1379.2242 ANGLE = 3657.1899 DIHED = 5426.4794 1-4 NB = 1804.6581 1-4 EEL = 24308.9075 VDWAALS = 52230.2631 EELEC = -484992.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 231024.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318136.2585 EKtot = 77956.8469 EPtot = -396093.1054 BOND = 1355.7471 ANGLE = 3697.2749 DIHED = 5396.4755 1-4 NB = 1813.0483 1-4 EEL = 24322.7523 VDWAALS = 52449.6325 EELEC = -485128.0360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 231025.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318136.4354 EKtot = 78122.3023 EPtot = -396258.7377 BOND = 1348.8942 ANGLE = 3687.6671 DIHED = 5376.3574 1-4 NB = 1806.9800 1-4 EEL = 24408.4423 VDWAALS = 52455.4821 EELEC = -485342.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 231026.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318135.1240 EKtot = 77928.2833 EPtot = -396063.4073 BOND = 1382.6793 ANGLE = 3626.7379 DIHED = 5364.1411 1-4 NB = 1808.5661 1-4 EEL = 24455.7342 VDWAALS = 52206.9641 EELEC = -484908.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 231027.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318135.0863 EKtot = 78164.7109 EPtot = -396299.7972 BOND = 1316.8861 ANGLE = 3764.2911 DIHED = 5383.2231 1-4 NB = 1784.5624 1-4 EEL = 24382.2864 VDWAALS = 52117.8524 EELEC = -485048.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 231028.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318139.0528 EKtot = 78124.2509 EPtot = -396263.3036 BOND = 1368.4264 ANGLE = 3608.5984 DIHED = 5394.7627 1-4 NB = 1803.7257 1-4 EEL = 24354.4343 VDWAALS = 52241.5765 EELEC = -485034.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 231029.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318136.5507 EKtot = 78191.6520 EPtot = -396328.2027 BOND = 1374.4308 ANGLE = 3628.0340 DIHED = 5344.5344 1-4 NB = 1789.5795 1-4 EEL = 24342.6778 VDWAALS = 52263.0464 EELEC = -485070.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 231030.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318136.2160 EKtot = 77798.5507 EPtot = -395934.7667 BOND = 1392.1015 ANGLE = 3706.0176 DIHED = 5384.3337 1-4 NB = 1812.0963 1-4 EEL = 24389.8902 VDWAALS = 52365.9142 EELEC = -484985.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 231031.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318136.1352 EKtot = 77853.6026 EPtot = -395989.7379 BOND = 1430.3125 ANGLE = 3626.4007 DIHED = 5373.2815 1-4 NB = 1781.2611 1-4 EEL = 24369.7040 VDWAALS = 52172.7365 EELEC = -484743.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 231032.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318136.2129 EKtot = 78283.6204 EPtot = -396419.8333 BOND = 1389.5407 ANGLE = 3624.8962 DIHED = 5413.6064 1-4 NB = 1761.0825 1-4 EEL = 24408.8891 VDWAALS = 52728.9134 EELEC = -485746.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 231033.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318136.2401 EKtot = 78299.5200 EPtot = -396435.7602 BOND = 1366.2486 ANGLE = 3637.2288 DIHED = 5367.7639 1-4 NB = 1773.4043 1-4 EEL = 24351.5603 VDWAALS = 52727.2700 EELEC = -485659.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 231034.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318137.1513 EKtot = 78098.6981 EPtot = -396235.8493 BOND = 1386.5749 ANGLE = 3603.2730 DIHED = 5381.0335 1-4 NB = 1791.0309 1-4 EEL = 24368.9384 VDWAALS = 52530.8760 EELEC = -485297.5760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 231035.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318135.0003 EKtot = 77898.2807 EPtot = -396033.2809 BOND = 1412.9906 ANGLE = 3589.3537 DIHED = 5404.9239 1-4 NB = 1768.8295 1-4 EEL = 24357.3103 VDWAALS = 52613.5156 EELEC = -485180.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 231036.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318137.2925 EKtot = 78021.8836 EPtot = -396159.1761 BOND = 1361.0363 ANGLE = 3572.5080 DIHED = 5419.0588 1-4 NB = 1826.6316 1-4 EEL = 24391.9163 VDWAALS = 52286.8352 EELEC = -485017.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 231037.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318136.7433 EKtot = 78267.9143 EPtot = -396404.6576 BOND = 1399.9103 ANGLE = 3644.0977 DIHED = 5433.5633 1-4 NB = 1763.2831 1-4 EEL = 24372.2794 VDWAALS = 52406.4951 EELEC = -485424.2865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 231038.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318135.7930 EKtot = 77918.9264 EPtot = -396054.7194 BOND = 1390.6767 ANGLE = 3669.5539 DIHED = 5393.6651 1-4 NB = 1794.3136 1-4 EEL = 24320.4105 VDWAALS = 52745.2879 EELEC = -485368.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 231039.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318136.1056 EKtot = 78312.0087 EPtot = -396448.1143 BOND = 1363.5231 ANGLE = 3674.2542 DIHED = 5408.2259 1-4 NB = 1767.9252 1-4 EEL = 24387.5898 VDWAALS = 52771.9833 EELEC = -485821.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 231040.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318136.7610 EKtot = 77875.8606 EPtot = -396012.6217 BOND = 1430.0055 ANGLE = 3724.8430 DIHED = 5403.4946 1-4 NB = 1783.3843 1-4 EEL = 24311.8069 VDWAALS = 52200.2970 EELEC = -484866.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 231041.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318135.8905 EKtot = 77903.3739 EPtot = -396039.2643 BOND = 1371.8026 ANGLE = 3742.5217 DIHED = 5383.3691 1-4 NB = 1807.1624 1-4 EEL = 24396.7153 VDWAALS = 52670.2195 EELEC = -485411.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 231042.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -318138.2287 EKtot = 78547.2923 EPtot = -396685.5211 BOND = 1405.5319 ANGLE = 3621.5507 DIHED = 5391.1931 1-4 NB = 1808.9199 1-4 EEL = 24387.8989 VDWAALS = 52564.9360 EELEC = -485865.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 231043.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318136.9079 EKtot = 78191.1320 EPtot = -396328.0399 BOND = 1454.3210 ANGLE = 3711.0326 DIHED = 5356.2523 1-4 NB = 1781.4352 1-4 EEL = 24326.6338 VDWAALS = 52351.0903 EELEC = -485308.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 231044.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318137.8101 EKtot = 78236.5345 EPtot = -396374.3446 BOND = 1406.1556 ANGLE = 3648.6150 DIHED = 5397.2029 1-4 NB = 1790.2926 1-4 EEL = 24372.4430 VDWAALS = 52930.8817 EELEC = -485919.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 231045.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318137.6176 EKtot = 78165.6995 EPtot = -396303.3171 BOND = 1448.3207 ANGLE = 3613.6667 DIHED = 5401.5870 1-4 NB = 1757.4005 1-4 EEL = 24320.2259 VDWAALS = 52458.5204 EELEC = -485303.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 231046.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318135.9863 EKtot = 78050.5396 EPtot = -396186.5259 BOND = 1408.7380 ANGLE = 3699.0658 DIHED = 5396.9904 1-4 NB = 1769.8254 1-4 EEL = 24368.9575 VDWAALS = 52443.6347 EELEC = -485273.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 231047.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318135.9002 EKtot = 78177.5224 EPtot = -396313.4226 BOND = 1348.4544 ANGLE = 3751.0511 DIHED = 5360.3019 1-4 NB = 1819.3771 1-4 EEL = 24369.3848 VDWAALS = 52407.6323 EELEC = -485369.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 231048.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318136.1483 EKtot = 77917.0770 EPtot = -396053.2253 BOND = 1375.0945 ANGLE = 3661.5248 DIHED = 5394.7266 1-4 NB = 1777.8763 1-4 EEL = 24344.2187 VDWAALS = 52046.5139 EELEC = -484653.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 231049.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318136.4434 EKtot = 78073.1601 EPtot = -396209.6034 BOND = 1367.2760 ANGLE = 3736.3238 DIHED = 5395.1753 1-4 NB = 1802.8326 1-4 EEL = 24370.5293 VDWAALS = 52550.8957 EELEC = -485432.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 231050.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318136.1494 EKtot = 77864.7349 EPtot = -396000.8843 BOND = 1389.4343 ANGLE = 3792.4857 DIHED = 5381.8381 1-4 NB = 1792.9084 1-4 EEL = 24295.0091 VDWAALS = 52715.6026 EELEC = -485368.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 231051.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318134.4557 EKtot = 77981.8480 EPtot = -396116.3038 BOND = 1424.8988 ANGLE = 3723.3019 DIHED = 5368.8373 1-4 NB = 1781.7590 1-4 EEL = 24422.0934 VDWAALS = 52759.9645 EELEC = -485597.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 231052.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318134.2057 EKtot = 78306.9836 EPtot = -396441.1893 BOND = 1409.8187 ANGLE = 3719.4891 DIHED = 5380.2423 1-4 NB = 1802.2839 1-4 EEL = 24352.4087 VDWAALS = 52194.3060 EELEC = -485299.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 231053.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318136.7612 EKtot = 78458.3346 EPtot = -396595.0958 BOND = 1416.1321 ANGLE = 3690.3601 DIHED = 5383.9568 1-4 NB = 1760.1790 1-4 EEL = 24352.9516 VDWAALS = 52234.8121 EELEC = -485433.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 231054.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318133.9930 EKtot = 78140.9514 EPtot = -396274.9444 BOND = 1368.2136 ANGLE = 3733.0220 DIHED = 5336.0616 1-4 NB = 1814.3773 1-4 EEL = 24327.5242 VDWAALS = 52779.8609 EELEC = -485634.0040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 231055.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318137.6359 EKtot = 78166.4340 EPtot = -396304.0699 BOND = 1459.1158 ANGLE = 3608.7359 DIHED = 5349.4516 1-4 NB = 1770.7683 1-4 EEL = 24275.8110 VDWAALS = 52890.3190 EELEC = -485658.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 231056.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318136.2913 EKtot = 77929.7611 EPtot = -396066.0524 BOND = 1382.3586 ANGLE = 3682.7880 DIHED = 5344.6854 1-4 NB = 1794.5960 1-4 EEL = 24375.7049 VDWAALS = 52661.3609 EELEC = -485307.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 231057.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318136.7592 EKtot = 78357.5856 EPtot = -396494.3448 BOND = 1395.2921 ANGLE = 3706.3357 DIHED = 5410.2868 1-4 NB = 1756.1688 1-4 EEL = 24335.8318 VDWAALS = 52932.9816 EELEC = -486031.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 231058.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318136.0625 EKtot = 77951.9476 EPtot = -396088.0100 BOND = 1427.8428 ANGLE = 3746.7435 DIHED = 5386.9477 1-4 NB = 1792.8102 1-4 EEL = 24281.1590 VDWAALS = 52449.1351 EELEC = -485172.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 231059.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318135.5182 EKtot = 77965.8435 EPtot = -396101.3617 BOND = 1379.0793 ANGLE = 3670.1172 DIHED = 5406.5248 1-4 NB = 1795.5015 1-4 EEL = 24362.9873 VDWAALS = 52698.8400 EELEC = -485414.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 231060.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318136.6817 EKtot = 77879.6736 EPtot = -396016.3553 BOND = 1340.5571 ANGLE = 3764.8415 DIHED = 5382.8997 1-4 NB = 1789.5409 1-4 EEL = 24326.7541 VDWAALS = 52683.1460 EELEC = -485304.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 231061.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318137.6053 EKtot = 78314.9660 EPtot = -396452.5713 BOND = 1320.6176 ANGLE = 3676.0800 DIHED = 5415.0069 1-4 NB = 1799.5313 1-4 EEL = 24342.9456 VDWAALS = 52121.4987 EELEC = -485128.2516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 231062.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318136.2167 EKtot = 78092.3282 EPtot = -396228.5449 BOND = 1372.8978 ANGLE = 3716.3418 DIHED = 5404.4368 1-4 NB = 1810.1447 1-4 EEL = 24356.4084 VDWAALS = 52592.5409 EELEC = -485481.3152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 231063.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318137.2046 EKtot = 77970.0766 EPtot = -396107.2812 BOND = 1345.9517 ANGLE = 3771.0745 DIHED = 5417.5689 1-4 NB = 1765.9231 1-4 EEL = 24320.5870 VDWAALS = 52741.3123 EELEC = -485469.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 231064.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318136.4067 EKtot = 77979.4156 EPtot = -396115.8222 BOND = 1418.2104 ANGLE = 3706.9172 DIHED = 5347.4823 1-4 NB = 1809.1390 1-4 EEL = 24327.5905 VDWAALS = 52449.4477 EELEC = -485174.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 231065.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318136.6053 EKtot = 78237.5618 EPtot = -396374.1671 BOND = 1441.0505 ANGLE = 3695.6691 DIHED = 5421.5541 1-4 NB = 1764.9250 1-4 EEL = 24340.5369 VDWAALS = 52196.5890 EELEC = -485234.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 231066.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318136.4681 EKtot = 78387.5296 EPtot = -396523.9977 BOND = 1410.3397 ANGLE = 3646.7231 DIHED = 5414.4421 1-4 NB = 1799.1350 1-4 EEL = 24395.5294 VDWAALS = 52752.8996 EELEC = -485943.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 231067.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318135.1227 EKtot = 78066.1561 EPtot = -396201.2789 BOND = 1421.1607 ANGLE = 3704.0321 DIHED = 5383.2792 1-4 NB = 1802.7078 1-4 EEL = 24302.6057 VDWAALS = 52861.0530 EELEC = -485676.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 231068.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318136.7510 EKtot = 77973.4990 EPtot = -396110.2500 BOND = 1366.0293 ANGLE = 3702.9009 DIHED = 5420.6350 1-4 NB = 1770.3690 1-4 EEL = 24399.2119 VDWAALS = 52211.1031 EELEC = -484980.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 231069.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318136.4619 EKtot = 78015.1976 EPtot = -396151.6594 BOND = 1427.6089 ANGLE = 3712.0137 DIHED = 5406.4379 1-4 NB = 1757.9247 1-4 EEL = 24359.7666 VDWAALS = 52716.1993 EELEC = -485531.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 231070.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318136.2333 EKtot = 78146.4707 EPtot = -396282.7041 BOND = 1397.8870 ANGLE = 3618.1698 DIHED = 5371.5509 1-4 NB = 1817.7543 1-4 EEL = 24370.6179 VDWAALS = 53081.9694 EELEC = -485940.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 231071.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318137.0284 EKtot = 78097.8229 EPtot = -396234.8513 BOND = 1401.6324 ANGLE = 3636.9042 DIHED = 5371.5028 1-4 NB = 1801.2647 1-4 EEL = 24341.9310 VDWAALS = 52214.0621 EELEC = -485002.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 231072.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318136.3532 EKtot = 77932.8784 EPtot = -396069.2316 BOND = 1352.7930 ANGLE = 3662.5865 DIHED = 5401.2007 1-4 NB = 1792.8810 1-4 EEL = 24396.5487 VDWAALS = 52331.8906 EELEC = -485007.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 231073.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318136.7694 EKtot = 78267.5337 EPtot = -396404.3031 BOND = 1347.8670 ANGLE = 3631.8733 DIHED = 5402.1121 1-4 NB = 1774.8939 1-4 EEL = 24362.6996 VDWAALS = 52195.9037 EELEC = -485119.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 231074.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318137.1378 EKtot = 78287.7526 EPtot = -396424.8903 BOND = 1379.8953 ANGLE = 3624.4771 DIHED = 5364.8465 1-4 NB = 1787.8308 1-4 EEL = 24356.6163 VDWAALS = 52302.2637 EELEC = -485240.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 231075.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318136.9217 EKtot = 78267.0257 EPtot = -396403.9474 BOND = 1396.0833 ANGLE = 3700.2538 DIHED = 5368.3735 1-4 NB = 1795.0007 1-4 EEL = 24333.1134 VDWAALS = 52728.3205 EELEC = -485725.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 231076.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318135.4110 EKtot = 77975.8086 EPtot = -396111.2196 BOND = 1406.0258 ANGLE = 3740.2162 DIHED = 5362.2289 1-4 NB = 1779.2596 1-4 EEL = 24346.8523 VDWAALS = 51968.3751 EELEC = -484714.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 231077.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318137.3859 EKtot = 78146.4248 EPtot = -396283.8107 BOND = 1400.6877 ANGLE = 3700.3119 DIHED = 5335.0944 1-4 NB = 1801.9003 1-4 EEL = 24355.4100 VDWAALS = 52488.0605 EELEC = -485365.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 231078.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318137.3866 EKtot = 78338.5687 EPtot = -396475.9552 BOND = 1411.0583 ANGLE = 3709.7535 DIHED = 5364.7463 1-4 NB = 1809.1970 1-4 EEL = 24370.8270 VDWAALS = 52016.4189 EELEC = -485157.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 231079.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318137.2016 EKtot = 78218.7724 EPtot = -396355.9740 BOND = 1389.3815 ANGLE = 3735.7778 DIHED = 5409.7507 1-4 NB = 1794.9150 1-4 EEL = 24325.9070 VDWAALS = 52611.7824 EELEC = -485623.4885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 231080.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318137.1394 EKtot = 78030.5184 EPtot = -396167.6578 BOND = 1386.7434 ANGLE = 3723.9656 DIHED = 5373.8840 1-4 NB = 1771.5262 1-4 EEL = 24343.4964 VDWAALS = 52851.5893 EELEC = -485618.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 231081.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318135.5768 EKtot = 77725.8072 EPtot = -395861.3840 BOND = 1404.7391 ANGLE = 3674.6458 DIHED = 5397.5055 1-4 NB = 1785.8714 1-4 EEL = 24372.3014 VDWAALS = 52240.6621 EELEC = -484737.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 231082.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318137.6455 EKtot = 78079.4506 EPtot = -396217.0960 BOND = 1347.9795 ANGLE = 3632.7955 DIHED = 5407.7418 1-4 NB = 1802.1217 1-4 EEL = 24443.2054 VDWAALS = 52062.6209 EELEC = -484913.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 231083.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.6759 EKtot = 78142.4408 EPtot = -396279.1167 BOND = 1360.3056 ANGLE = 3659.7084 DIHED = 5346.9517 1-4 NB = 1806.4430 1-4 EEL = 24347.1000 VDWAALS = 52977.3345 EELEC = -485776.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 231084.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318136.7857 EKtot = 78204.1624 EPtot = -396340.9482 BOND = 1386.8068 ANGLE = 3748.0421 DIHED = 5378.7281 1-4 NB = 1772.3919 1-4 EEL = 24349.9019 VDWAALS = 52188.4587 EELEC = -485165.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 231085.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318136.2021 EKtot = 77964.5369 EPtot = -396100.7390 BOND = 1402.6918 ANGLE = 3676.7415 DIHED = 5371.1925 1-4 NB = 1773.9019 1-4 EEL = 24312.5004 VDWAALS = 52745.8141 EELEC = -485383.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6457E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 231086.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318135.9749 EKtot = 77825.0438 EPtot = -395961.0187 BOND = 1387.6023 ANGLE = 3711.7661 DIHED = 5350.2250 1-4 NB = 1772.9171 1-4 EEL = 24256.4739 VDWAALS = 52504.8188 EELEC = -484944.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 231087.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318136.9547 EKtot = 77979.2726 EPtot = -396116.2273 BOND = 1363.5935 ANGLE = 3620.8096 DIHED = 5371.7701 1-4 NB = 1784.7406 1-4 EEL = 24265.5988 VDWAALS = 52796.3695 EELEC = -485319.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 231088.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318136.1697 EKtot = 78087.1594 EPtot = -396223.3292 BOND = 1401.4526 ANGLE = 3699.0630 DIHED = 5381.3462 1-4 NB = 1779.3716 1-4 EEL = 24308.9755 VDWAALS = 52555.6395 EELEC = -485349.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6272E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 231089.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318136.9698 EKtot = 77946.8869 EPtot = -396083.8567 BOND = 1383.4097 ANGLE = 3664.3646 DIHED = 5379.3113 1-4 NB = 1780.4766 1-4 EEL = 24259.5386 VDWAALS = 52801.5361 EELEC = -485352.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 231090.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318137.8208 EKtot = 78041.2418 EPtot = -396179.0626 BOND = 1374.3179 ANGLE = 3757.5084 DIHED = 5327.9000 1-4 NB = 1782.9289 1-4 EEL = 24318.6293 VDWAALS = 52025.4571 EELEC = -484765.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 231091.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318135.1099 EKtot = 78134.9980 EPtot = -396270.1079 BOND = 1396.3362 ANGLE = 3723.1450 DIHED = 5358.1676 1-4 NB = 1785.7475 1-4 EEL = 24293.4793 VDWAALS = 52801.7861 EELEC = -485628.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 231092.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318136.1157 EKtot = 77988.5654 EPtot = -396124.6812 BOND = 1405.4696 ANGLE = 3684.7912 DIHED = 5357.2912 1-4 NB = 1800.6247 1-4 EEL = 24309.2981 VDWAALS = 52781.6049 EELEC = -485463.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 231093.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318136.6346 EKtot = 77979.5612 EPtot = -396116.1958 BOND = 1402.3509 ANGLE = 3668.0148 DIHED = 5398.7988 1-4 NB = 1800.4842 1-4 EEL = 24350.8565 VDWAALS = 53012.5899 EELEC = -485749.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 231094.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318135.6241 EKtot = 78052.8926 EPtot = -396188.5167 BOND = 1434.2202 ANGLE = 3728.1392 DIHED = 5362.0575 1-4 NB = 1780.5364 1-4 EEL = 24302.3883 VDWAALS = 52210.1960 EELEC = -485006.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 231095.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318135.0441 EKtot = 78096.5619 EPtot = -396231.6059 BOND = 1401.9247 ANGLE = 3688.2818 DIHED = 5409.7850 1-4 NB = 1806.5872 1-4 EEL = 24410.1192 VDWAALS = 51945.0152 EELEC = -484893.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 231096.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318134.7451 EKtot = 77904.1725 EPtot = -396038.9176 BOND = 1422.8741 ANGLE = 3732.4583 DIHED = 5382.7608 1-4 NB = 1772.1067 1-4 EEL = 24378.1280 VDWAALS = 52192.2184 EELEC = -484919.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 231097.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318135.4559 EKtot = 78271.9952 EPtot = -396407.4511 BOND = 1380.8026 ANGLE = 3680.4638 DIHED = 5379.0079 1-4 NB = 1795.3083 1-4 EEL = 24397.4822 VDWAALS = 52825.5644 EELEC = -485866.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 231098.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318137.3932 EKtot = 78296.9777 EPtot = -396434.3709 BOND = 1365.2745 ANGLE = 3688.4934 DIHED = 5370.3892 1-4 NB = 1784.8917 1-4 EEL = 24358.7506 VDWAALS = 52368.3678 EELEC = -485370.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 231099.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318136.4996 EKtot = 78049.8610 EPtot = -396186.3607 BOND = 1342.5845 ANGLE = 3649.8624 DIHED = 5404.3091 1-4 NB = 1787.9101 1-4 EEL = 24331.0350 VDWAALS = 52681.2187 EELEC = -485383.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 231100.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318134.9491 EKtot = 78361.7555 EPtot = -396496.7045 BOND = 1343.8929 ANGLE = 3672.0704 DIHED = 5383.8581 1-4 NB = 1812.1159 1-4 EEL = 24315.2787 VDWAALS = 52159.4526 EELEC = -485183.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 231101.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318135.6341 EKtot = 78206.2054 EPtot = -396341.8395 BOND = 1368.9563 ANGLE = 3720.1382 DIHED = 5400.1169 1-4 NB = 1773.3296 1-4 EEL = 24315.4315 VDWAALS = 52735.7253 EELEC = -485655.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 231102.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318136.1943 EKtot = 77962.5494 EPtot = -396098.7438 BOND = 1360.9133 ANGLE = 3771.0121 DIHED = 5430.3184 1-4 NB = 1771.3362 1-4 EEL = 24333.1500 VDWAALS = 52560.9731 EELEC = -485326.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 231103.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318136.2126 EKtot = 78147.4150 EPtot = -396283.6276 BOND = 1351.5916 ANGLE = 3749.3054 DIHED = 5434.2019 1-4 NB = 1769.5799 1-4 EEL = 24372.2887 VDWAALS = 52338.8242 EELEC = -485299.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 231104.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318136.3825 EKtot = 78279.7263 EPtot = -396416.1088 BOND = 1401.9193 ANGLE = 3704.6624 DIHED = 5358.5301 1-4 NB = 1754.5575 1-4 EEL = 24259.7991 VDWAALS = 52703.9445 EELEC = -485599.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 231105.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318136.0543 EKtot = 77942.5407 EPtot = -396078.5950 BOND = 1396.4804 ANGLE = 3711.2190 DIHED = 5395.7883 1-4 NB = 1780.8748 1-4 EEL = 24310.5360 VDWAALS = 52738.5163 EELEC = -485412.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 231106.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318137.5559 EKtot = 78216.3453 EPtot = -396353.9011 BOND = 1409.2237 ANGLE = 3613.5925 DIHED = 5405.3794 1-4 NB = 1789.8993 1-4 EEL = 24355.0189 VDWAALS = 52480.7179 EELEC = -485407.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 231107.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318136.6086 EKtot = 78072.4851 EPtot = -396209.0938 BOND = 1399.8974 ANGLE = 3643.8414 DIHED = 5421.3164 1-4 NB = 1788.8898 1-4 EEL = 24376.0113 VDWAALS = 52313.8747 EELEC = -485152.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 231108.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318136.9847 EKtot = 78114.7877 EPtot = -396251.7724 BOND = 1357.2081 ANGLE = 3686.5209 DIHED = 5387.0112 1-4 NB = 1796.5725 1-4 EEL = 24375.6424 VDWAALS = 52444.5494 EELEC = -485299.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 231109.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318136.0094 EKtot = 77980.1840 EPtot = -396116.1934 BOND = 1391.8304 ANGLE = 3721.9643 DIHED = 5415.4446 1-4 NB = 1786.6578 1-4 EEL = 24295.7739 VDWAALS = 52829.5607 EELEC = -485557.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 231110.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318135.7766 EKtot = 78094.2847 EPtot = -396230.0613 BOND = 1364.3252 ANGLE = 3719.5455 DIHED = 5427.0888 1-4 NB = 1789.2036 1-4 EEL = 24361.7777 VDWAALS = 52549.8326 EELEC = -485441.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 231111.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318135.9017 EKtot = 78133.0932 EPtot = -396268.9949 BOND = 1381.5913 ANGLE = 3771.2252 DIHED = 5352.3081 1-4 NB = 1810.8319 1-4 EEL = 24342.2157 VDWAALS = 52608.2770 EELEC = -485535.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 231112.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318136.9098 EKtot = 78268.0389 EPtot = -396404.9487 BOND = 1386.9269 ANGLE = 3641.1798 DIHED = 5358.5806 1-4 NB = 1803.6145 1-4 EEL = 24386.0606 VDWAALS = 52835.6098 EELEC = -485816.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 231113.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318137.8050 EKtot = 78303.5903 EPtot = -396441.3953 BOND = 1399.9262 ANGLE = 3723.9487 DIHED = 5371.1595 1-4 NB = 1774.5734 1-4 EEL = 24343.9947 VDWAALS = 52126.7535 EELEC = -485181.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2544E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 231114.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318136.5541 EKtot = 78233.3151 EPtot = -396369.8692 BOND = 1382.0600 ANGLE = 3697.4629 DIHED = 5407.4437 1-4 NB = 1794.2778 1-4 EEL = 24369.1559 VDWAALS = 52695.4594 EELEC = -485715.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 231115.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318135.9917 EKtot = 78064.3812 EPtot = -396200.3729 BOND = 1408.5310 ANGLE = 3710.2200 DIHED = 5417.6132 1-4 NB = 1760.9018 1-4 EEL = 24293.6792 VDWAALS = 52057.0583 EELEC = -484848.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 231116.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318136.3585 EKtot = 77925.1901 EPtot = -396061.5486 BOND = 1398.2707 ANGLE = 3693.3386 DIHED = 5375.8682 1-4 NB = 1777.7750 1-4 EEL = 24316.6109 VDWAALS = 52394.5956 EELEC = -485018.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 231117.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318135.1826 EKtot = 77992.0960 EPtot = -396127.2786 BOND = 1453.5064 ANGLE = 3697.7058 DIHED = 5393.0360 1-4 NB = 1802.2774 1-4 EEL = 24350.1952 VDWAALS = 52324.4956 EELEC = -485148.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 231118.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318135.5096 EKtot = 77997.5223 EPtot = -396133.0319 BOND = 1427.2834 ANGLE = 3724.9068 DIHED = 5372.6941 1-4 NB = 1789.2282 1-4 EEL = 24366.1465 VDWAALS = 52341.4044 EELEC = -485154.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 231119.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318135.5726 EKtot = 78320.3653 EPtot = -396455.9379 BOND = 1372.6653 ANGLE = 3765.8882 DIHED = 5360.1401 1-4 NB = 1791.6206 1-4 EEL = 24225.1626 VDWAALS = 52671.5389 EELEC = -485642.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 231120.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318136.7662 EKtot = 78172.2540 EPtot = -396309.0202 BOND = 1371.9651 ANGLE = 3733.7278 DIHED = 5408.8452 1-4 NB = 1763.7658 1-4 EEL = 24269.1059 VDWAALS = 52481.8478 EELEC = -485338.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 231121.000 TEMP(K) = 299.63 PRESS = 0.0 Etot = -318137.7486 EKtot = 77602.6037 EPtot = -395740.3523 BOND = 1335.4921 ANGLE = 3671.3852 DIHED = 5414.4460 1-4 NB = 1757.8051 1-4 EEL = 24358.5169 VDWAALS = 52303.3916 EELEC = -484581.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 231122.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318137.0399 EKtot = 78140.6847 EPtot = -396277.7245 BOND = 1387.4612 ANGLE = 3627.7607 DIHED = 5367.4813 1-4 NB = 1802.3561 1-4 EEL = 24338.5150 VDWAALS = 52653.7983 EELEC = -485455.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 231123.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318136.2036 EKtot = 77776.9233 EPtot = -395913.1269 BOND = 1404.4207 ANGLE = 3716.4086 DIHED = 5386.5177 1-4 NB = 1766.7804 1-4 EEL = 24265.0620 VDWAALS = 52630.4287 EELEC = -485082.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 231124.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318137.2719 EKtot = 78288.3207 EPtot = -396425.5927 BOND = 1316.2341 ANGLE = 3598.2918 DIHED = 5380.1882 1-4 NB = 1808.5506 1-4 EEL = 24338.9682 VDWAALS = 53127.6380 EELEC = -485995.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5519E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 231125.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318135.0510 EKtot = 77911.4763 EPtot = -396046.5273 BOND = 1341.3424 ANGLE = 3638.1995 DIHED = 5370.3341 1-4 NB = 1796.1568 1-4 EEL = 24378.2503 VDWAALS = 52427.7814 EELEC = -484998.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 231126.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318135.9843 EKtot = 78182.5455 EPtot = -396318.5298 BOND = 1361.7553 ANGLE = 3706.8610 DIHED = 5381.7577 1-4 NB = 1823.5986 1-4 EEL = 24343.5968 VDWAALS = 52520.0162 EELEC = -485456.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 231127.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318136.5261 EKtot = 78415.9192 EPtot = -396552.4453 BOND = 1352.8797 ANGLE = 3606.8365 DIHED = 5341.6702 1-4 NB = 1806.8889 1-4 EEL = 24409.9740 VDWAALS = 52412.4128 EELEC = -485483.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 231128.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318136.3514 EKtot = 78243.9886 EPtot = -396380.3400 BOND = 1375.1816 ANGLE = 3649.9066 DIHED = 5441.7176 1-4 NB = 1812.7599 1-4 EEL = 24318.6888 VDWAALS = 52928.0948 EELEC = -485906.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 231129.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318135.1350 EKtot = 78040.4896 EPtot = -396175.6246 BOND = 1362.4377 ANGLE = 3690.5621 DIHED = 5388.5880 1-4 NB = 1779.5144 1-4 EEL = 24382.8801 VDWAALS = 52665.4890 EELEC = -485445.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 231130.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318136.1337 EKtot = 78396.6249 EPtot = -396532.7585 BOND = 1382.3190 ANGLE = 3685.5520 DIHED = 5406.2732 1-4 NB = 1797.3304 1-4 EEL = 24323.8904 VDWAALS = 52514.3865 EELEC = -485642.5100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 231131.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318135.9451 EKtot = 78119.3935 EPtot = -396255.3386 BOND = 1359.4248 ANGLE = 3775.3155 DIHED = 5403.4005 1-4 NB = 1821.3030 1-4 EEL = 24351.1232 VDWAALS = 52940.9888 EELEC = -485906.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 231132.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318137.1038 EKtot = 78118.0409 EPtot = -396255.1447 BOND = 1360.5067 ANGLE = 3716.1977 DIHED = 5396.1473 1-4 NB = 1783.8941 1-4 EEL = 24316.8058 VDWAALS = 52784.6074 EELEC = -485613.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 231133.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318136.4564 EKtot = 78208.0207 EPtot = -396344.4771 BOND = 1353.1283 ANGLE = 3717.0584 DIHED = 5435.4917 1-4 NB = 1791.2803 1-4 EEL = 24370.6691 VDWAALS = 52236.3654 EELEC = -485248.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 231134.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318134.6105 EKtot = 77991.0137 EPtot = -396125.6242 BOND = 1363.6176 ANGLE = 3672.9713 DIHED = 5382.9384 1-4 NB = 1785.4599 1-4 EEL = 24359.9412 VDWAALS = 52133.7118 EELEC = -484824.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 231135.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318135.7226 EKtot = 77939.5857 EPtot = -396075.3083 BOND = 1343.4482 ANGLE = 3675.0936 DIHED = 5395.1687 1-4 NB = 1828.2539 1-4 EEL = 24358.1755 VDWAALS = 52804.4108 EELEC = -485479.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 231136.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318135.7330 EKtot = 78037.5239 EPtot = -396173.2569 BOND = 1384.6927 ANGLE = 3604.9687 DIHED = 5419.0523 1-4 NB = 1775.8576 1-4 EEL = 24411.4498 VDWAALS = 52440.9200 EELEC = -485210.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 231137.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318134.7902 EKtot = 78135.6008 EPtot = -396270.3910 BOND = 1360.1508 ANGLE = 3614.0923 DIHED = 5400.7001 1-4 NB = 1775.0165 1-4 EEL = 24404.6885 VDWAALS = 52604.2320 EELEC = -485429.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 231138.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318134.2887 EKtot = 77936.2547 EPtot = -396070.5434 BOND = 1377.0422 ANGLE = 3653.8574 DIHED = 5384.6994 1-4 NB = 1815.2858 1-4 EEL = 24386.0481 VDWAALS = 52423.6773 EELEC = -485111.1536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 231139.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318136.2157 EKtot = 78068.1548 EPtot = -396204.3705 BOND = 1331.4882 ANGLE = 3671.3796 DIHED = 5389.8329 1-4 NB = 1770.6770 1-4 EEL = 24382.7846 VDWAALS = 52513.2184 EELEC = -485263.7512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 231140.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318135.0713 EKtot = 77830.7761 EPtot = -395965.8474 BOND = 1377.4193 ANGLE = 3642.9248 DIHED = 5381.1901 1-4 NB = 1792.3977 1-4 EEL = 24388.8572 VDWAALS = 51779.3244 EELEC = -484327.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 231141.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318136.9126 EKtot = 78110.2012 EPtot = -396247.1138 BOND = 1410.0417 ANGLE = 3635.9598 DIHED = 5345.4048 1-4 NB = 1801.5319 1-4 EEL = 24278.7149 VDWAALS = 52214.8279 EELEC = -484933.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 231142.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318136.6330 EKtot = 78359.2647 EPtot = -396495.8977 BOND = 1382.5542 ANGLE = 3700.7224 DIHED = 5364.3142 1-4 NB = 1770.1891 1-4 EEL = 24362.9328 VDWAALS = 52457.2903 EELEC = -485533.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 231143.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318137.2288 EKtot = 78177.2788 EPtot = -396314.5076 BOND = 1403.6363 ANGLE = 3627.4448 DIHED = 5359.3555 1-4 NB = 1790.4204 1-4 EEL = 24355.2206 VDWAALS = 52061.5705 EELEC = -484912.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 231144.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318135.7682 EKtot = 78027.7962 EPtot = -396163.5644 BOND = 1328.9909 ANGLE = 3636.1751 DIHED = 5425.6622 1-4 NB = 1792.8875 1-4 EEL = 24368.7587 VDWAALS = 52213.7403 EELEC = -484929.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 231145.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318134.9261 EKtot = 78344.9757 EPtot = -396479.9019 BOND = 1363.0440 ANGLE = 3686.6630 DIHED = 5388.8382 1-4 NB = 1842.4213 1-4 EEL = 24309.8336 VDWAALS = 52225.3283 EELEC = -485296.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 231146.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318135.2902 EKtot = 77936.3649 EPtot = -396071.6551 BOND = 1422.0999 ANGLE = 3720.9601 DIHED = 5412.8196 1-4 NB = 1788.3049 1-4 EEL = 24244.0968 VDWAALS = 52392.0973 EELEC = -485052.0337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 231147.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318136.7378 EKtot = 78097.1323 EPtot = -396233.8701 BOND = 1334.2084 ANGLE = 3658.3134 DIHED = 5395.2692 1-4 NB = 1802.0356 1-4 EEL = 24340.7634 VDWAALS = 52719.9986 EELEC = -485484.4588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 231148.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318135.5680 EKtot = 78044.6925 EPtot = -396180.2605 BOND = 1357.7898 ANGLE = 3711.6100 DIHED = 5382.9840 1-4 NB = 1787.3320 1-4 EEL = 24339.0890 VDWAALS = 52625.9498 EELEC = -485385.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 231149.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318135.9499 EKtot = 78084.5781 EPtot = -396220.5280 BOND = 1354.0364 ANGLE = 3713.1749 DIHED = 5392.4338 1-4 NB = 1755.7392 1-4 EEL = 24295.6869 VDWAALS = 52216.1349 EELEC = -484947.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 231150.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318136.5580 EKtot = 78481.3883 EPtot = -396617.9463 BOND = 1354.3610 ANGLE = 3676.4642 DIHED = 5358.4726 1-4 NB = 1762.8239 1-4 EEL = 24393.7567 VDWAALS = 52967.6926 EELEC = -486131.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 231151.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318135.4218 EKtot = 78016.8174 EPtot = -396152.2392 BOND = 1383.0798 ANGLE = 3773.4248 DIHED = 5346.4378 1-4 NB = 1778.5714 1-4 EEL = 24327.9918 VDWAALS = 52043.1812 EELEC = -484804.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 231152.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318137.7342 EKtot = 78069.5657 EPtot = -396207.2998 BOND = 1402.9809 ANGLE = 3655.3503 DIHED = 5417.7765 1-4 NB = 1793.1871 1-4 EEL = 24343.6642 VDWAALS = 52218.8289 EELEC = -485039.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 231153.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318135.3729 EKtot = 78279.8807 EPtot = -396415.2536 BOND = 1409.8712 ANGLE = 3723.0030 DIHED = 5428.1574 1-4 NB = 1758.5840 1-4 EEL = 24309.2852 VDWAALS = 52222.2242 EELEC = -485266.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 231154.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318137.1727 EKtot = 78343.7502 EPtot = -396480.9229 BOND = 1365.7373 ANGLE = 3627.2669 DIHED = 5422.1916 1-4 NB = 1814.1824 1-4 EEL = 24343.6933 VDWAALS = 52155.4277 EELEC = -485209.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 231155.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318136.6806 EKtot = 78079.2715 EPtot = -396215.9521 BOND = 1428.5220 ANGLE = 3635.3376 DIHED = 5384.0019 1-4 NB = 1767.1552 1-4 EEL = 24332.6515 VDWAALS = 52043.7389 EELEC = -484807.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 231156.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318137.4570 EKtot = 78244.7744 EPtot = -396382.2314 BOND = 1373.4043 ANGLE = 3654.6043 DIHED = 5353.6257 1-4 NB = 1792.2574 1-4 EEL = 24353.8623 VDWAALS = 52142.0152 EELEC = -485052.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 231157.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318137.0851 EKtot = 78204.7079 EPtot = -396341.7929 BOND = 1372.6937 ANGLE = 3668.3402 DIHED = 5372.9657 1-4 NB = 1750.5782 1-4 EEL = 24290.5000 VDWAALS = 52021.6330 EELEC = -484818.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 231158.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318136.5731 EKtot = 78056.2109 EPtot = -396192.7840 BOND = 1399.1826 ANGLE = 3624.7169 DIHED = 5384.1996 1-4 NB = 1804.8816 1-4 EEL = 24331.4630 VDWAALS = 52516.6384 EELEC = -485253.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 231159.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318136.7296 EKtot = 78140.8857 EPtot = -396277.6152 BOND = 1389.9273 ANGLE = 3656.1890 DIHED = 5367.3609 1-4 NB = 1797.4504 1-4 EEL = 24368.4869 VDWAALS = 52765.9106 EELEC = -485622.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 231160.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318136.5731 EKtot = 78038.3206 EPtot = -396174.8936 BOND = 1357.3454 ANGLE = 3706.7156 DIHED = 5387.1033 1-4 NB = 1780.8816 1-4 EEL = 24383.2784 VDWAALS = 52347.7161 EELEC = -485137.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 231161.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318135.6398 EKtot = 77878.9391 EPtot = -396014.5789 BOND = 1416.5397 ANGLE = 3685.1737 DIHED = 5384.2169 1-4 NB = 1779.6061 1-4 EEL = 24300.0953 VDWAALS = 51899.4497 EELEC = -484479.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 231162.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318136.3250 EKtot = 78290.0177 EPtot = -396426.3427 BOND = 1410.2074 ANGLE = 3645.7279 DIHED = 5403.5687 1-4 NB = 1776.7972 1-4 EEL = 24346.5983 VDWAALS = 52206.2822 EELEC = -485215.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 231163.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318135.7829 EKtot = 77943.2617 EPtot = -396079.0446 BOND = 1356.0834 ANGLE = 3705.6485 DIHED = 5405.1172 1-4 NB = 1759.7937 1-4 EEL = 24320.7099 VDWAALS = 52399.5255 EELEC = -485025.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 231164.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318136.0061 EKtot = 78157.7698 EPtot = -396293.7759 BOND = 1384.9133 ANGLE = 3696.6363 DIHED = 5372.0136 1-4 NB = 1774.4986 1-4 EEL = 24297.8764 VDWAALS = 52339.8864 EELEC = -485159.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 231165.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318135.6240 EKtot = 78357.0672 EPtot = -396492.6912 BOND = 1405.7508 ANGLE = 3679.1915 DIHED = 5388.6158 1-4 NB = 1799.6470 1-4 EEL = 24324.0963 VDWAALS = 52035.0998 EELEC = -485125.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 231166.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318136.7725 EKtot = 78286.9369 EPtot = -396423.7094 BOND = 1332.9499 ANGLE = 3621.1579 DIHED = 5429.0317 1-4 NB = 1825.5627 1-4 EEL = 24370.8060 VDWAALS = 51726.0354 EELEC = -484729.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 231167.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318136.5159 EKtot = 78315.1817 EPtot = -396451.6976 BOND = 1380.7988 ANGLE = 3652.4538 DIHED = 5419.4072 1-4 NB = 1771.7391 1-4 EEL = 24386.5330 VDWAALS = 52056.0884 EELEC = -485118.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 231168.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318136.0181 EKtot = 77938.1596 EPtot = -396074.1777 BOND = 1333.9325 ANGLE = 3747.1457 DIHED = 5382.1025 1-4 NB = 1814.3286 1-4 EEL = 24337.6501 VDWAALS = 52310.8321 EELEC = -485000.1693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 231169.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318135.7583 EKtot = 78015.0386 EPtot = -396150.7969 BOND = 1392.9530 ANGLE = 3678.7459 DIHED = 5387.4792 1-4 NB = 1802.0232 1-4 EEL = 24426.6557 VDWAALS = 52480.4202 EELEC = -485319.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 231170.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318135.6997 EKtot = 78145.6511 EPtot = -396281.3508 BOND = 1420.1390 ANGLE = 3696.6686 DIHED = 5372.8584 1-4 NB = 1782.4511 1-4 EEL = 24362.6700 VDWAALS = 52518.2558 EELEC = -485434.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 231171.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318135.2060 EKtot = 78068.7144 EPtot = -396203.9203 BOND = 1431.0987 ANGLE = 3674.2736 DIHED = 5386.8758 1-4 NB = 1791.2645 1-4 EEL = 24312.8663 VDWAALS = 52452.8093 EELEC = -485253.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 231172.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318134.3018 EKtot = 78136.6543 EPtot = -396270.9561 BOND = 1409.7433 ANGLE = 3770.2626 DIHED = 5378.6513 1-4 NB = 1765.1997 1-4 EEL = 24334.1875 VDWAALS = 52726.0571 EELEC = -485655.0576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 231173.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318134.7399 EKtot = 77895.6239 EPtot = -396030.3638 BOND = 1373.7826 ANGLE = 3811.4750 DIHED = 5408.9621 1-4 NB = 1775.8195 1-4 EEL = 24309.1490 VDWAALS = 52450.6485 EELEC = -485160.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 231174.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318136.3650 EKtot = 78045.9579 EPtot = -396182.3229 BOND = 1364.7661 ANGLE = 3699.6044 DIHED = 5377.2369 1-4 NB = 1762.3101 1-4 EEL = 24314.8081 VDWAALS = 51920.6917 EELEC = -484621.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 231175.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318135.9873 EKtot = 78313.2715 EPtot = -396449.2588 BOND = 1396.8337 ANGLE = 3750.7203 DIHED = 5353.3122 1-4 NB = 1774.0836 1-4 EEL = 24268.2603 VDWAALS = 52179.4010 EELEC = -485171.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 231176.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318135.3678 EKtot = 77905.6756 EPtot = -396041.0434 BOND = 1428.8910 ANGLE = 3727.5758 DIHED = 5435.8968 1-4 NB = 1799.5342 1-4 EEL = 24333.6072 VDWAALS = 52383.7785 EELEC = -485150.3269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 231177.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318136.7693 EKtot = 78322.0926 EPtot = -396458.8618 BOND = 1422.0267 ANGLE = 3700.5452 DIHED = 5416.6292 1-4 NB = 1789.7520 1-4 EEL = 24408.6625 VDWAALS = 52817.2321 EELEC = -486013.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3956E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 231178.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318136.9979 EKtot = 78223.4805 EPtot = -396360.4784 BOND = 1371.3347 ANGLE = 3748.8570 DIHED = 5388.7246 1-4 NB = 1806.7827 1-4 EEL = 24417.9478 VDWAALS = 52532.9709 EELEC = -485627.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 231179.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318135.2801 EKtot = 77814.7604 EPtot = -395950.0406 BOND = 1431.7449 ANGLE = 3795.9460 DIHED = 5389.6158 1-4 NB = 1762.2161 1-4 EEL = 24308.7272 VDWAALS = 52636.8766 EELEC = -485275.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 231180.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318135.1697 EKtot = 77880.5739 EPtot = -396015.7435 BOND = 1448.5062 ANGLE = 3795.3174 DIHED = 5408.2600 1-4 NB = 1805.6924 1-4 EEL = 24356.8766 VDWAALS = 52764.5352 EELEC = -485594.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 231181.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318135.2376 EKtot = 77963.3736 EPtot = -396098.6112 BOND = 1370.4229 ANGLE = 3784.3625 DIHED = 5369.4073 1-4 NB = 1804.6827 1-4 EEL = 24385.8633 VDWAALS = 53054.0729 EELEC = -485867.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 231182.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318136.7370 EKtot = 78154.3027 EPtot = -396291.0397 BOND = 1396.3959 ANGLE = 3778.0962 DIHED = 5414.9754 1-4 NB = 1784.1539 1-4 EEL = 24323.1489 VDWAALS = 52247.6699 EELEC = -485235.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 231183.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318136.8404 EKtot = 78098.0758 EPtot = -396234.9162 BOND = 1423.0344 ANGLE = 3678.9083 DIHED = 5389.1245 1-4 NB = 1788.5974 1-4 EEL = 24398.5736 VDWAALS = 52944.1521 EELEC = -485857.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 231184.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318137.3447 EKtot = 78336.2865 EPtot = -396473.6312 BOND = 1350.3281 ANGLE = 3806.4783 DIHED = 5398.4939 1-4 NB = 1821.4881 1-4 EEL = 24347.0607 VDWAALS = 52571.1375 EELEC = -485768.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 231185.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318137.3398 EKtot = 78133.1265 EPtot = -396270.4664 BOND = 1423.4595 ANGLE = 3764.6322 DIHED = 5418.4075 1-4 NB = 1790.0564 1-4 EEL = 24374.3233 VDWAALS = 52808.5521 EELEC = -485849.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 231186.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318136.1507 EKtot = 78406.8854 EPtot = -396543.0360 BOND = 1431.0637 ANGLE = 3724.2772 DIHED = 5373.5156 1-4 NB = 1774.5162 1-4 EEL = 24328.0337 VDWAALS = 52475.1411 EELEC = -485649.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 231187.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318134.3479 EKtot = 78304.2433 EPtot = -396438.5911 BOND = 1421.6621 ANGLE = 3748.8907 DIHED = 5382.7098 1-4 NB = 1821.2244 1-4 EEL = 24315.9537 VDWAALS = 52960.8692 EELEC = -486089.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 231188.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318137.0755 EKtot = 78320.4543 EPtot = -396457.5299 BOND = 1423.9158 ANGLE = 3728.5365 DIHED = 5382.2051 1-4 NB = 1819.7602 1-4 EEL = 24353.5676 VDWAALS = 52634.6981 EELEC = -485800.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 231189.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318136.1729 EKtot = 78133.5524 EPtot = -396269.7254 BOND = 1368.0435 ANGLE = 3682.0172 DIHED = 5381.4854 1-4 NB = 1780.3945 1-4 EEL = 24335.0479 VDWAALS = 52603.9382 EELEC = -485420.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 231190.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318134.6745 EKtot = 78302.9384 EPtot = -396437.6129 BOND = 1363.5581 ANGLE = 3714.5193 DIHED = 5399.1914 1-4 NB = 1781.6731 1-4 EEL = 24335.5291 VDWAALS = 51903.8254 EELEC = -484935.9094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 231191.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318134.7557 EKtot = 78048.4525 EPtot = -396183.2083 BOND = 1482.1877 ANGLE = 3679.2705 DIHED = 5385.7755 1-4 NB = 1761.3348 1-4 EEL = 24323.5476 VDWAALS = 52756.9994 EELEC = -485572.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 231192.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318136.4036 EKtot = 78142.6359 EPtot = -396279.0395 BOND = 1397.9758 ANGLE = 3801.3300 DIHED = 5414.3932 1-4 NB = 1788.1520 1-4 EEL = 24306.4136 VDWAALS = 52301.2634 EELEC = -485288.5675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 231193.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318135.5978 EKtot = 77974.0251 EPtot = -396109.6230 BOND = 1435.3107 ANGLE = 3672.8633 DIHED = 5416.2237 1-4 NB = 1786.9689 1-4 EEL = 24375.5476 VDWAALS = 51797.5865 EELEC = -484594.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 231194.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318135.5295 EKtot = 78019.1530 EPtot = -396154.6825 BOND = 1448.5481 ANGLE = 3721.8076 DIHED = 5443.2036 1-4 NB = 1744.6292 1-4 EEL = 24315.4271 VDWAALS = 52362.6051 EELEC = -485190.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 231195.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318136.5174 EKtot = 78473.7146 EPtot = -396610.2321 BOND = 1426.7638 ANGLE = 3749.1681 DIHED = 5384.7310 1-4 NB = 1773.9184 1-4 EEL = 24236.1760 VDWAALS = 52729.1493 EELEC = -485910.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 231196.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318135.9172 EKtot = 78330.2392 EPtot = -396466.1565 BOND = 1357.5528 ANGLE = 3745.2516 DIHED = 5388.0445 1-4 NB = 1804.3159 1-4 EEL = 24286.3409 VDWAALS = 52213.8902 EELEC = -485261.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 231197.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318136.0622 EKtot = 78455.1668 EPtot = -396591.2290 BOND = 1401.3878 ANGLE = 3775.3347 DIHED = 5409.7332 1-4 NB = 1755.0625 1-4 EEL = 24295.8617 VDWAALS = 53164.1439 EELEC = -486392.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 231198.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318135.9752 EKtot = 77957.3409 EPtot = -396093.3161 BOND = 1390.1883 ANGLE = 3752.6718 DIHED = 5365.0853 1-4 NB = 1817.8042 1-4 EEL = 24365.6829 VDWAALS = 52608.3792 EELEC = -485393.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 231199.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318135.2778 EKtot = 77986.8821 EPtot = -396122.1599 BOND = 1443.0202 ANGLE = 3719.5291 DIHED = 5421.3449 1-4 NB = 1784.8978 1-4 EEL = 24300.4576 VDWAALS = 52208.9855 EELEC = -485000.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 231200.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318135.3914 EKtot = 78030.7348 EPtot = -396166.1262 BOND = 1451.3380 ANGLE = 3687.9467 DIHED = 5425.0502 1-4 NB = 1764.0600 1-4 EEL = 24243.7198 VDWAALS = 52652.3949 EELEC = -485390.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 231201.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318134.5471 EKtot = 77924.6385 EPtot = -396059.1856 BOND = 1467.0685 ANGLE = 3794.5392 DIHED = 5389.6476 1-4 NB = 1786.3100 1-4 EEL = 24251.5134 VDWAALS = 51819.8544 EELEC = -484568.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 231202.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318136.1790 EKtot = 78245.6873 EPtot = -396381.8663 BOND = 1405.6923 ANGLE = 3743.6336 DIHED = 5436.8435 1-4 NB = 1775.5928 1-4 EEL = 24290.7710 VDWAALS = 52515.0166 EELEC = -485549.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 231203.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318135.4835 EKtot = 77643.1455 EPtot = -395778.6290 BOND = 1397.2311 ANGLE = 3689.4165 DIHED = 5427.8747 1-4 NB = 1787.5765 1-4 EEL = 24380.7113 VDWAALS = 52160.2912 EELEC = -484621.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 231204.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.4258 EKtot = 78253.6759 EPtot = -396389.1017 BOND = 1367.7545 ANGLE = 3700.2129 DIHED = 5396.2939 1-4 NB = 1813.8961 1-4 EEL = 24421.7954 VDWAALS = 52943.0231 EELEC = -486032.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 231205.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318136.8361 EKtot = 78102.2030 EPtot = -396239.0391 BOND = 1412.6871 ANGLE = 3666.9970 DIHED = 5436.2291 1-4 NB = 1781.2402 1-4 EEL = 24295.3453 VDWAALS = 52671.6843 EELEC = -485503.2220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 231206.000 TEMP(K) = 299.83 PRESS = 0.0 Etot = -318133.9209 EKtot = 77654.8336 EPtot = -395788.7546 BOND = 1413.6398 ANGLE = 3701.3289 DIHED = 5424.5644 1-4 NB = 1799.8553 1-4 EEL = 24364.4486 VDWAALS = 52278.2081 EELEC = -484770.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 231207.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318136.0474 EKtot = 77930.5850 EPtot = -396066.6324 BOND = 1352.5001 ANGLE = 3756.3947 DIHED = 5398.7940 1-4 NB = 1799.2035 1-4 EEL = 24356.0484 VDWAALS = 52458.5087 EELEC = -485188.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 231208.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318136.6983 EKtot = 78100.0381 EPtot = -396236.7364 BOND = 1405.7119 ANGLE = 3667.1091 DIHED = 5388.5689 1-4 NB = 1784.6352 1-4 EEL = 24316.5570 VDWAALS = 52218.9429 EELEC = -485018.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 231209.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318137.4442 EKtot = 77993.3209 EPtot = -396130.7651 BOND = 1377.9506 ANGLE = 3719.8163 DIHED = 5367.1390 1-4 NB = 1801.4741 1-4 EEL = 24359.7167 VDWAALS = 52058.3239 EELEC = -484815.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 231210.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318136.4901 EKtot = 78070.9000 EPtot = -396207.3900 BOND = 1399.7812 ANGLE = 3752.2043 DIHED = 5410.9439 1-4 NB = 1790.3441 1-4 EEL = 24268.5786 VDWAALS = 52502.3667 EELEC = -485331.6089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9489E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 231211.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318135.7795 EKtot = 78080.5016 EPtot = -396216.2811 BOND = 1410.7449 ANGLE = 3674.3944 DIHED = 5440.0337 1-4 NB = 1743.6573 1-4 EEL = 24352.8653 VDWAALS = 51980.1047 EELEC = -484818.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 231212.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318136.8260 EKtot = 77874.9821 EPtot = -396011.8081 BOND = 1414.8289 ANGLE = 3686.4297 DIHED = 5375.3083 1-4 NB = 1795.4311 1-4 EEL = 24363.6417 VDWAALS = 52388.5471 EELEC = -485035.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 231213.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318135.6494 EKtot = 78294.0210 EPtot = -396429.6704 BOND = 1446.9909 ANGLE = 3680.2576 DIHED = 5417.4776 1-4 NB = 1746.4448 1-4 EEL = 24266.6520 VDWAALS = 52840.1762 EELEC = -485827.6695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 231214.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318135.4609 EKtot = 78118.6861 EPtot = -396254.1471 BOND = 1389.2882 ANGLE = 3656.9424 DIHED = 5394.3990 1-4 NB = 1831.4439 1-4 EEL = 24361.5319 VDWAALS = 53282.1834 EELEC = -486169.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 231215.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318135.4818 EKtot = 77915.5355 EPtot = -396051.0173 BOND = 1443.3956 ANGLE = 3666.4006 DIHED = 5414.9702 1-4 NB = 1784.9520 1-4 EEL = 24318.7383 VDWAALS = 52286.3316 EELEC = -484965.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 231216.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318135.7235 EKtot = 78012.8649 EPtot = -396148.5883 BOND = 1385.1291 ANGLE = 3734.6327 DIHED = 5405.5965 1-4 NB = 1789.0940 1-4 EEL = 24318.0947 VDWAALS = 52287.1552 EELEC = -485068.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 231217.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318136.0702 EKtot = 77940.7669 EPtot = -396076.8371 BOND = 1387.5854 ANGLE = 3690.7909 DIHED = 5335.4891 1-4 NB = 1784.4502 1-4 EEL = 24328.5588 VDWAALS = 53008.2909 EELEC = -485612.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 231218.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318136.6000 EKtot = 78224.7641 EPtot = -396361.3640 BOND = 1428.2938 ANGLE = 3733.8813 DIHED = 5393.1101 1-4 NB = 1763.0133 1-4 EEL = 24298.8579 VDWAALS = 52709.3733 EELEC = -485687.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 231219.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318137.1306 EKtot = 78225.2071 EPtot = -396362.3377 BOND = 1365.6950 ANGLE = 3689.0503 DIHED = 5401.4275 1-4 NB = 1800.3134 1-4 EEL = 24278.6473 VDWAALS = 52805.4809 EELEC = -485702.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 231220.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318135.4958 EKtot = 78096.0640 EPtot = -396231.5597 BOND = 1407.9370 ANGLE = 3659.6250 DIHED = 5388.1436 1-4 NB = 1744.9735 1-4 EEL = 24344.2195 VDWAALS = 52421.9375 EELEC = -485198.3958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 231221.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318135.6613 EKtot = 78147.0221 EPtot = -396282.6834 BOND = 1334.4876 ANGLE = 3645.3490 DIHED = 5410.8717 1-4 NB = 1813.7127 1-4 EEL = 24333.7042 VDWAALS = 52755.1160 EELEC = -485575.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 231222.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318135.3320 EKtot = 77996.2956 EPtot = -396131.6276 BOND = 1402.8436 ANGLE = 3638.4971 DIHED = 5380.7261 1-4 NB = 1805.0851 1-4 EEL = 24392.6981 VDWAALS = 52356.8539 EELEC = -485108.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 231223.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318135.1229 EKtot = 77972.5688 EPtot = -396107.6918 BOND = 1411.8654 ANGLE = 3659.2251 DIHED = 5396.6887 1-4 NB = 1767.3854 1-4 EEL = 24360.9229 VDWAALS = 52731.9556 EELEC = -485435.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 231224.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318134.7773 EKtot = 78007.9615 EPtot = -396142.7388 BOND = 1393.9600 ANGLE = 3679.8893 DIHED = 5422.6592 1-4 NB = 1802.1604 1-4 EEL = 24417.1839 VDWAALS = 52698.0076 EELEC = -485556.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 231225.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318135.4427 EKtot = 77792.1664 EPtot = -395927.6090 BOND = 1417.9218 ANGLE = 3679.2569 DIHED = 5378.9052 1-4 NB = 1788.8104 1-4 EEL = 24368.7600 VDWAALS = 52585.7060 EELEC = -485146.9692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 231226.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318136.6742 EKtot = 78256.2107 EPtot = -396392.8849 BOND = 1372.4370 ANGLE = 3737.4960 DIHED = 5377.6359 1-4 NB = 1815.5892 1-4 EEL = 24308.9012 VDWAALS = 52310.0587 EELEC = -485315.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 231227.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318136.4496 EKtot = 78276.8592 EPtot = -396413.3088 BOND = 1364.3708 ANGLE = 3673.4566 DIHED = 5407.4069 1-4 NB = 1763.3176 1-4 EEL = 24293.0043 VDWAALS = 52638.1843 EELEC = -485553.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 231228.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318134.0320 EKtot = 77766.0708 EPtot = -395900.1028 BOND = 1396.2602 ANGLE = 3714.7603 DIHED = 5369.8389 1-4 NB = 1777.2704 1-4 EEL = 24355.9893 VDWAALS = 52453.6755 EELEC = -484967.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 231229.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318135.5173 EKtot = 77914.0301 EPtot = -396049.5474 BOND = 1422.9607 ANGLE = 3718.5758 DIHED = 5432.2445 1-4 NB = 1786.7828 1-4 EEL = 24260.7602 VDWAALS = 51507.6083 EELEC = -484178.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 231230.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318135.6450 EKtot = 78299.0836 EPtot = -396434.7286 BOND = 1384.7549 ANGLE = 3669.6592 DIHED = 5377.2428 1-4 NB = 1785.8147 1-4 EEL = 24383.5700 VDWAALS = 52060.6941 EELEC = -485096.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 231231.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318135.6509 EKtot = 77964.1120 EPtot = -396099.7629 BOND = 1351.2117 ANGLE = 3724.9063 DIHED = 5408.6538 1-4 NB = 1789.9166 1-4 EEL = 24335.4637 VDWAALS = 52164.5686 EELEC = -484874.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 231232.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318136.3212 EKtot = 78140.6774 EPtot = -396276.9986 BOND = 1394.7693 ANGLE = 3624.9588 DIHED = 5403.4354 1-4 NB = 1813.6565 1-4 EEL = 24279.8955 VDWAALS = 52341.5061 EELEC = -485135.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 231233.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318134.4762 EKtot = 77822.2398 EPtot = -395956.7161 BOND = 1412.9996 ANGLE = 3720.3534 DIHED = 5368.6607 1-4 NB = 1768.7202 1-4 EEL = 24256.2362 VDWAALS = 52017.4387 EELEC = -484501.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 231234.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318134.9647 EKtot = 77992.3279 EPtot = -396127.2926 BOND = 1425.2622 ANGLE = 3668.4418 DIHED = 5378.3579 1-4 NB = 1803.4701 1-4 EEL = 24377.0276 VDWAALS = 51874.9784 EELEC = -484654.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 231235.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318136.2414 EKtot = 77931.0029 EPtot = -396067.2444 BOND = 1438.5505 ANGLE = 3733.0821 DIHED = 5320.9857 1-4 NB = 1814.6638 1-4 EEL = 24321.4966 VDWAALS = 52501.0860 EELEC = -485197.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 231236.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318134.8713 EKtot = 78137.5233 EPtot = -396272.3947 BOND = 1426.1078 ANGLE = 3647.5049 DIHED = 5398.6142 1-4 NB = 1801.6090 1-4 EEL = 24375.6117 VDWAALS = 52231.3959 EELEC = -485153.2383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 231237.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.7629 EKtot = 78254.6957 EPtot = -396390.4586 BOND = 1375.7755 ANGLE = 3764.8009 DIHED = 5365.5477 1-4 NB = 1789.9012 1-4 EEL = 24291.7284 VDWAALS = 52344.6538 EELEC = -485322.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 231238.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318135.2675 EKtot = 77911.1463 EPtot = -396046.4138 BOND = 1411.0516 ANGLE = 3687.8230 DIHED = 5320.7034 1-4 NB = 1785.4050 1-4 EEL = 24307.0472 VDWAALS = 51978.1036 EELEC = -484536.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 231239.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318136.4311 EKtot = 78037.1001 EPtot = -396173.5311 BOND = 1423.8462 ANGLE = 3745.4931 DIHED = 5355.7691 1-4 NB = 1739.3993 1-4 EEL = 24365.9412 VDWAALS = 52221.3878 EELEC = -485025.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 231240.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318135.2021 EKtot = 78120.7204 EPtot = -396255.9226 BOND = 1383.3571 ANGLE = 3715.7393 DIHED = 5380.4854 1-4 NB = 1780.7465 1-4 EEL = 24325.9544 VDWAALS = 52329.3956 EELEC = -485171.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 231241.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318136.3870 EKtot = 78148.4479 EPtot = -396284.8350 BOND = 1355.1029 ANGLE = 3708.0270 DIHED = 5383.5998 1-4 NB = 1796.8750 1-4 EEL = 24351.0527 VDWAALS = 51959.5325 EELEC = -484839.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 231242.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318135.5220 EKtot = 78146.8889 EPtot = -396282.4109 BOND = 1404.9296 ANGLE = 3763.0793 DIHED = 5374.4283 1-4 NB = 1782.9337 1-4 EEL = 24348.6207 VDWAALS = 52347.1408 EELEC = -485303.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 231243.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318136.2383 EKtot = 78302.3054 EPtot = -396438.5437 BOND = 1404.6539 ANGLE = 3750.4345 DIHED = 5425.4802 1-4 NB = 1753.8416 1-4 EEL = 24305.4443 VDWAALS = 52392.9724 EELEC = -485471.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 231244.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318134.7902 EKtot = 77927.0117 EPtot = -396061.8019 BOND = 1383.6775 ANGLE = 3714.3557 DIHED = 5352.5048 1-4 NB = 1794.2256 1-4 EEL = 24333.7345 VDWAALS = 51983.0409 EELEC = -484623.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 231245.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318136.1064 EKtot = 78245.4103 EPtot = -396381.5166 BOND = 1398.3575 ANGLE = 3720.3134 DIHED = 5342.7444 1-4 NB = 1809.1903 1-4 EEL = 24386.1096 VDWAALS = 52178.4641 EELEC = -485216.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 231246.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318135.9573 EKtot = 78021.9891 EPtot = -396157.9464 BOND = 1395.0562 ANGLE = 3709.9869 DIHED = 5402.5099 1-4 NB = 1791.2210 1-4 EEL = 24295.3410 VDWAALS = 52240.7860 EELEC = -484992.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 231247.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318135.0346 EKtot = 77954.2755 EPtot = -396089.3101 BOND = 1417.2195 ANGLE = 3739.8680 DIHED = 5386.9086 1-4 NB = 1745.2159 1-4 EEL = 24285.5654 VDWAALS = 52251.1404 EELEC = -484915.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 231248.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318134.6778 EKtot = 78069.0241 EPtot = -396203.7019 BOND = 1381.8196 ANGLE = 3688.7659 DIHED = 5362.0898 1-4 NB = 1794.9350 1-4 EEL = 24338.9696 VDWAALS = 52091.3960 EELEC = -484861.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 231249.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318135.8562 EKtot = 78336.9954 EPtot = -396472.8516 BOND = 1398.6546 ANGLE = 3660.5925 DIHED = 5410.5200 1-4 NB = 1787.9148 1-4 EEL = 24387.7495 VDWAALS = 52370.9993 EELEC = -485489.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 231250.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318134.0844 EKtot = 78258.0582 EPtot = -396392.1426 BOND = 1403.5527 ANGLE = 3752.1842 DIHED = 5365.8604 1-4 NB = 1806.2836 1-4 EEL = 24334.3394 VDWAALS = 52891.6357 EELEC = -485945.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 231251.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318135.8104 EKtot = 77985.9726 EPtot = -396121.7830 BOND = 1409.1973 ANGLE = 3702.4613 DIHED = 5393.2030 1-4 NB = 1828.0499 1-4 EEL = 24372.9938 VDWAALS = 52202.3705 EELEC = -485030.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 231252.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318136.6485 EKtot = 78424.0995 EPtot = -396560.7480 BOND = 1388.5778 ANGLE = 3736.1084 DIHED = 5404.9176 1-4 NB = 1770.9543 1-4 EEL = 24288.1746 VDWAALS = 52410.9775 EELEC = -485560.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 231253.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318135.2718 EKtot = 78033.1641 EPtot = -396168.4359 BOND = 1401.1612 ANGLE = 3697.4608 DIHED = 5369.1436 1-4 NB = 1822.0385 1-4 EEL = 24374.8064 VDWAALS = 52183.5825 EELEC = -485016.6290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 231254.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318134.3686 EKtot = 77828.6344 EPtot = -395963.0030 BOND = 1379.0689 ANGLE = 3754.3844 DIHED = 5406.6229 1-4 NB = 1791.4467 1-4 EEL = 24328.8809 VDWAALS = 52522.2817 EELEC = -485145.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 231255.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318136.0153 EKtot = 78181.9165 EPtot = -396317.9318 BOND = 1399.9626 ANGLE = 3746.3657 DIHED = 5393.1106 1-4 NB = 1787.5258 1-4 EEL = 24370.9128 VDWAALS = 52386.6353 EELEC = -485402.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 231256.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318135.8953 EKtot = 78327.8427 EPtot = -396463.7380 BOND = 1438.3509 ANGLE = 3690.0215 DIHED = 5387.2235 1-4 NB = 1795.2725 1-4 EEL = 24336.4954 VDWAALS = 52294.6544 EELEC = -485405.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 231257.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318136.3173 EKtot = 77940.5414 EPtot = -396076.8587 BOND = 1414.8636 ANGLE = 3648.4180 DIHED = 5366.5839 1-4 NB = 1784.6092 1-4 EEL = 24353.2506 VDWAALS = 52747.5871 EELEC = -485392.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 231258.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318135.2703 EKtot = 78021.2175 EPtot = -396156.4878 BOND = 1408.5050 ANGLE = 3688.3089 DIHED = 5373.8178 1-4 NB = 1765.6353 1-4 EEL = 24376.0975 VDWAALS = 52455.4354 EELEC = -485224.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 231259.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318134.1359 EKtot = 77981.9428 EPtot = -396116.0787 BOND = 1349.4496 ANGLE = 3697.6101 DIHED = 5390.8459 1-4 NB = 1761.7809 1-4 EEL = 24285.6849 VDWAALS = 52351.5202 EELEC = -484952.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 231260.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318135.2285 EKtot = 78006.4878 EPtot = -396141.7162 BOND = 1407.1178 ANGLE = 3621.0975 DIHED = 5409.6216 1-4 NB = 1791.9704 1-4 EEL = 24300.7778 VDWAALS = 52142.8568 EELEC = -484815.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 231261.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318135.9649 EKtot = 78104.4401 EPtot = -396240.4050 BOND = 1397.4481 ANGLE = 3685.2514 DIHED = 5383.4252 1-4 NB = 1794.6079 1-4 EEL = 24365.9340 VDWAALS = 52497.7363 EELEC = -485364.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 231262.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318135.9102 EKtot = 78293.0120 EPtot = -396428.9222 BOND = 1430.9644 ANGLE = 3600.8009 DIHED = 5360.8191 1-4 NB = 1769.8369 1-4 EEL = 24319.0380 VDWAALS = 52180.7513 EELEC = -485091.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 231263.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318135.6967 EKtot = 77975.5603 EPtot = -396111.2570 BOND = 1402.2115 ANGLE = 3638.2224 DIHED = 5416.3806 1-4 NB = 1794.3123 1-4 EEL = 24386.0137 VDWAALS = 52577.8271 EELEC = -485326.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 231264.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318138.0150 EKtot = 78212.2968 EPtot = -396350.3118 BOND = 1346.3026 ANGLE = 3627.5222 DIHED = 5403.2031 1-4 NB = 1762.5610 1-4 EEL = 24333.0577 VDWAALS = 52415.4592 EELEC = -485238.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 231265.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318134.5043 EKtot = 78065.4714 EPtot = -396199.9758 BOND = 1415.6329 ANGLE = 3719.8665 DIHED = 5372.1040 1-4 NB = 1786.0293 1-4 EEL = 24372.3234 VDWAALS = 52410.3220 EELEC = -485276.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 231266.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318136.1504 EKtot = 78252.3338 EPtot = -396388.4842 BOND = 1390.1589 ANGLE = 3686.6450 DIHED = 5392.1759 1-4 NB = 1761.1706 1-4 EEL = 24293.1704 VDWAALS = 52284.8955 EELEC = -485196.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 231267.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318137.5363 EKtot = 78171.7791 EPtot = -396309.3155 BOND = 1413.7126 ANGLE = 3608.9560 DIHED = 5391.0373 1-4 NB = 1796.8497 1-4 EEL = 24395.0296 VDWAALS = 52334.0326 EELEC = -485248.9332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 231268.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318135.1060 EKtot = 78191.3842 EPtot = -396326.4902 BOND = 1388.7385 ANGLE = 3780.1370 DIHED = 5392.6258 1-4 NB = 1802.5133 1-4 EEL = 24298.8983 VDWAALS = 52320.8899 EELEC = -485310.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 231269.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318135.3202 EKtot = 78308.5031 EPtot = -396443.8233 BOND = 1449.9014 ANGLE = 3751.5963 DIHED = 5385.8998 1-4 NB = 1790.1065 1-4 EEL = 24308.5826 VDWAALS = 52494.7334 EELEC = -485624.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 231270.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318135.0203 EKtot = 78336.4567 EPtot = -396471.4769 BOND = 1418.5027 ANGLE = 3678.7653 DIHED = 5389.2148 1-4 NB = 1799.3387 1-4 EEL = 24333.5146 VDWAALS = 53011.7060 EELEC = -486102.5190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 231271.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318137.4033 EKtot = 78075.7586 EPtot = -396213.1619 BOND = 1354.1894 ANGLE = 3698.1953 DIHED = 5423.7359 1-4 NB = 1802.4326 1-4 EEL = 24336.1187 VDWAALS = 52440.2131 EELEC = -485268.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 231272.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318134.6563 EKtot = 77695.2357 EPtot = -395829.8920 BOND = 1406.7707 ANGLE = 3659.0540 DIHED = 5378.7387 1-4 NB = 1766.4586 1-4 EEL = 24346.5106 VDWAALS = 52351.1295 EELEC = -484738.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 231273.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318135.9170 EKtot = 77845.7541 EPtot = -395981.6711 BOND = 1385.6729 ANGLE = 3663.1082 DIHED = 5400.4959 1-4 NB = 1788.1630 1-4 EEL = 24388.6771 VDWAALS = 52563.8638 EELEC = -485171.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 231274.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318137.1774 EKtot = 78297.4900 EPtot = -396434.6674 BOND = 1376.4987 ANGLE = 3655.9211 DIHED = 5402.1322 1-4 NB = 1812.6394 1-4 EEL = 24377.4714 VDWAALS = 52516.7717 EELEC = -485576.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 231275.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318135.2195 EKtot = 78089.0767 EPtot = -396224.2963 BOND = 1416.5991 ANGLE = 3739.2110 DIHED = 5372.2620 1-4 NB = 1764.5343 1-4 EEL = 24336.1980 VDWAALS = 52673.3047 EELEC = -485526.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 231276.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318134.7441 EKtot = 78140.7668 EPtot = -396275.5109 BOND = 1428.0533 ANGLE = 3729.1818 DIHED = 5358.1625 1-4 NB = 1780.7815 1-4 EEL = 24289.0241 VDWAALS = 53149.0557 EELEC = -486009.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 231277.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318135.9671 EKtot = 78180.4211 EPtot = -396316.3882 BOND = 1363.1764 ANGLE = 3752.7237 DIHED = 5368.6563 1-4 NB = 1786.6645 1-4 EEL = 24277.8876 VDWAALS = 52930.1752 EELEC = -485795.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 231278.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318135.5717 EKtot = 78150.4296 EPtot = -396286.0013 BOND = 1389.6632 ANGLE = 3615.7915 DIHED = 5364.8321 1-4 NB = 1819.5614 1-4 EEL = 24346.5496 VDWAALS = 52612.8327 EELEC = -485435.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 231279.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318136.2306 EKtot = 78065.8352 EPtot = -396202.0658 BOND = 1381.5995 ANGLE = 3697.2533 DIHED = 5395.5099 1-4 NB = 1780.0028 1-4 EEL = 24336.3014 VDWAALS = 52321.0284 EELEC = -485113.7611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 231280.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318135.9550 EKtot = 78098.6951 EPtot = -396234.6501 BOND = 1386.0842 ANGLE = 3697.2103 DIHED = 5389.3832 1-4 NB = 1773.8408 1-4 EEL = 24317.3582 VDWAALS = 52512.0558 EELEC = -485310.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 231281.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318134.2219 EKtot = 77844.6746 EPtot = -395978.8965 BOND = 1388.3256 ANGLE = 3621.5451 DIHED = 5413.5206 1-4 NB = 1786.2206 1-4 EEL = 24374.1120 VDWAALS = 51772.2227 EELEC = -484334.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 231282.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318135.5809 EKtot = 78215.5501 EPtot = -396351.1310 BOND = 1366.2046 ANGLE = 3697.2977 DIHED = 5388.2071 1-4 NB = 1775.2346 1-4 EEL = 24245.3165 VDWAALS = 52695.2049 EELEC = -485518.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 231283.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318135.9015 EKtot = 78408.1854 EPtot = -396544.0869 BOND = 1428.6963 ANGLE = 3706.6097 DIHED = 5375.4698 1-4 NB = 1777.2665 1-4 EEL = 24290.4307 VDWAALS = 52435.7779 EELEC = -485558.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 231284.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318137.3780 EKtot = 78128.6623 EPtot = -396266.0402 BOND = 1393.0232 ANGLE = 3641.0972 DIHED = 5395.2574 1-4 NB = 1773.8855 1-4 EEL = 24268.1777 VDWAALS = 52489.2265 EELEC = -485226.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 231285.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318138.9340 EKtot = 78430.2946 EPtot = -396569.2285 BOND = 1413.8774 ANGLE = 3648.1828 DIHED = 5378.9324 1-4 NB = 1793.0611 1-4 EEL = 24340.1182 VDWAALS = 52723.4454 EELEC = -485866.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 231286.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318137.1697 EKtot = 78185.7172 EPtot = -396322.8869 BOND = 1368.7473 ANGLE = 3642.3720 DIHED = 5356.4147 1-4 NB = 1808.2091 1-4 EEL = 24429.3414 VDWAALS = 51847.6639 EELEC = -484775.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 231287.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318135.5732 EKtot = 77957.7694 EPtot = -396093.3426 BOND = 1381.7765 ANGLE = 3664.2365 DIHED = 5392.2444 1-4 NB = 1802.8148 1-4 EEL = 24329.9501 VDWAALS = 52447.8521 EELEC = -485112.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 231288.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318135.1973 EKtot = 77831.1465 EPtot = -395966.3438 BOND = 1368.6103 ANGLE = 3824.1800 DIHED = 5426.2136 1-4 NB = 1757.2485 1-4 EEL = 24290.6597 VDWAALS = 52479.8716 EELEC = -485113.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 231289.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318137.9487 EKtot = 78275.3557 EPtot = -396413.3045 BOND = 1393.5521 ANGLE = 3702.8224 DIHED = 5366.1828 1-4 NB = 1816.7704 1-4 EEL = 24434.7832 VDWAALS = 52809.2498 EELEC = -485936.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 231290.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318136.0869 EKtot = 78363.6565 EPtot = -396499.7434 BOND = 1375.6681 ANGLE = 3645.1422 DIHED = 5371.7895 1-4 NB = 1793.5560 1-4 EEL = 24382.0518 VDWAALS = 52403.9093 EELEC = -485471.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 231291.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318135.4546 EKtot = 78022.6465 EPtot = -396158.1011 BOND = 1452.4632 ANGLE = 3707.8496 DIHED = 5357.4216 1-4 NB = 1771.4150 1-4 EEL = 24256.3080 VDWAALS = 52255.1809 EELEC = -484958.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 231292.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318133.7910 EKtot = 77725.0293 EPtot = -395858.8203 BOND = 1398.1716 ANGLE = 3746.6238 DIHED = 5412.4865 1-4 NB = 1796.0861 1-4 EEL = 24369.5955 VDWAALS = 52165.5612 EELEC = -484747.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 231293.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318135.2523 EKtot = 78087.3987 EPtot = -396222.6511 BOND = 1442.9848 ANGLE = 3757.0328 DIHED = 5379.3746 1-4 NB = 1768.8192 1-4 EEL = 24364.4716 VDWAALS = 52617.7763 EELEC = -485553.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 231294.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318136.6179 EKtot = 78106.3755 EPtot = -396242.9934 BOND = 1363.1538 ANGLE = 3719.5134 DIHED = 5429.8885 1-4 NB = 1820.1924 1-4 EEL = 24384.5877 VDWAALS = 52095.6897 EELEC = -485056.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 231295.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318135.4491 EKtot = 78362.9280 EPtot = -396498.3771 BOND = 1382.9446 ANGLE = 3701.9989 DIHED = 5423.0539 1-4 NB = 1771.3779 1-4 EEL = 24271.6003 VDWAALS = 52702.2329 EELEC = -485751.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 231296.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318136.7027 EKtot = 78379.6394 EPtot = -396516.3422 BOND = 1393.4363 ANGLE = 3679.3780 DIHED = 5415.6467 1-4 NB = 1750.0440 1-4 EEL = 24284.2229 VDWAALS = 52894.4356 EELEC = -485933.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 231297.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318135.2464 EKtot = 78050.0751 EPtot = -396185.3216 BOND = 1339.9791 ANGLE = 3733.5788 DIHED = 5382.4502 1-4 NB = 1805.5078 1-4 EEL = 24367.5912 VDWAALS = 52350.9732 EELEC = -485165.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 231298.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318135.9730 EKtot = 77877.4673 EPtot = -396013.4404 BOND = 1404.4833 ANGLE = 3716.8665 DIHED = 5388.4980 1-4 NB = 1799.6278 1-4 EEL = 24378.8100 VDWAALS = 52207.7830 EELEC = -484909.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 231299.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318135.9239 EKtot = 78084.6973 EPtot = -396220.6212 BOND = 1391.0740 ANGLE = 3653.5815 DIHED = 5329.2413 1-4 NB = 1787.4553 1-4 EEL = 24398.4815 VDWAALS = 52280.1225 EELEC = -485060.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 231300.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318136.9203 EKtot = 78115.6042 EPtot = -396252.5245 BOND = 1372.2107 ANGLE = 3723.0821 DIHED = 5372.0237 1-4 NB = 1802.4512 1-4 EEL = 24407.8785 VDWAALS = 52183.9283 EELEC = -485114.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 231301.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318137.1241 EKtot = 78141.0071 EPtot = -396278.1312 BOND = 1365.0270 ANGLE = 3678.1126 DIHED = 5386.6579 1-4 NB = 1802.0209 1-4 EEL = 24346.3654 VDWAALS = 52023.3857 EELEC = -484879.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 231302.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318136.7387 EKtot = 77953.9704 EPtot = -396090.7090 BOND = 1386.9273 ANGLE = 3732.4290 DIHED = 5418.4993 1-4 NB = 1779.9762 1-4 EEL = 24314.2926 VDWAALS = 52339.7549 EELEC = -485062.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 231303.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318136.1147 EKtot = 77994.2155 EPtot = -396130.3303 BOND = 1373.2381 ANGLE = 3810.2844 DIHED = 5399.4066 1-4 NB = 1764.1562 1-4 EEL = 24366.7739 VDWAALS = 52897.9039 EELEC = -485742.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 231304.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318136.5555 EKtot = 78228.6046 EPtot = -396365.1601 BOND = 1372.0588 ANGLE = 3717.3887 DIHED = 5379.2312 1-4 NB = 1785.0728 1-4 EEL = 24334.5784 VDWAALS = 53017.5882 EELEC = -485971.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 231305.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318135.7431 EKtot = 78265.8338 EPtot = -396401.5769 BOND = 1380.8483 ANGLE = 3763.4548 DIHED = 5415.1349 1-4 NB = 1758.9096 1-4 EEL = 24268.6437 VDWAALS = 52028.7609 EELEC = -485017.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 231306.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318136.8848 EKtot = 78256.2878 EPtot = -396393.1727 BOND = 1449.5926 ANGLE = 3665.2109 DIHED = 5448.0298 1-4 NB = 1805.8242 1-4 EEL = 24307.3697 VDWAALS = 52431.6497 EELEC = -485500.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 231307.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318136.4278 EKtot = 77779.6328 EPtot = -395916.0606 BOND = 1399.6461 ANGLE = 3777.7240 DIHED = 5389.3929 1-4 NB = 1761.2197 1-4 EEL = 24300.0507 VDWAALS = 52545.3677 EELEC = -485089.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 231308.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318136.7309 EKtot = 78200.0783 EPtot = -396336.8092 BOND = 1380.2939 ANGLE = 3744.1785 DIHED = 5346.4550 1-4 NB = 1802.3881 1-4 EEL = 24370.1838 VDWAALS = 51939.8550 EELEC = -484920.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 231309.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318136.7129 EKtot = 78421.3201 EPtot = -396558.0330 BOND = 1403.0146 ANGLE = 3713.9588 DIHED = 5423.4845 1-4 NB = 1785.9349 1-4 EEL = 24325.3724 VDWAALS = 52001.5217 EELEC = -485211.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 231310.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318137.6119 EKtot = 78059.3976 EPtot = -396197.0095 BOND = 1418.1803 ANGLE = 3691.4457 DIHED = 5415.2865 1-4 NB = 1794.5572 1-4 EEL = 24293.3317 VDWAALS = 52631.3653 EELEC = -485441.1762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 231311.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318134.6952 EKtot = 77857.5543 EPtot = -395992.2495 BOND = 1362.5230 ANGLE = 3783.2913 DIHED = 5414.5271 1-4 NB = 1792.2387 1-4 EEL = 24348.3154 VDWAALS = 52261.6313 EELEC = -484954.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 231312.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318137.5979 EKtot = 78450.1244 EPtot = -396587.7223 BOND = 1351.7854 ANGLE = 3739.4089 DIHED = 5455.0690 1-4 NB = 1806.4047 1-4 EEL = 24295.3999 VDWAALS = 52297.0912 EELEC = -485532.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 231313.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318137.5215 EKtot = 78218.0206 EPtot = -396355.5421 BOND = 1403.4198 ANGLE = 3690.3448 DIHED = 5421.5833 1-4 NB = 1784.5374 1-4 EEL = 24344.1152 VDWAALS = 52769.4981 EELEC = -485769.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 231314.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318136.5021 EKtot = 78156.6395 EPtot = -396293.1416 BOND = 1408.1895 ANGLE = 3721.2692 DIHED = 5447.0074 1-4 NB = 1773.6993 1-4 EEL = 24292.6406 VDWAALS = 52540.2674 EELEC = -485476.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 231315.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318135.8627 EKtot = 77956.6088 EPtot = -396092.4715 BOND = 1364.7239 ANGLE = 3697.9026 DIHED = 5370.0420 1-4 NB = 1802.2568 1-4 EEL = 24390.8921 VDWAALS = 52706.6672 EELEC = -485424.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 231316.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318135.2181 EKtot = 77794.4485 EPtot = -395929.6666 BOND = 1357.3480 ANGLE = 3786.7885 DIHED = 5396.0126 1-4 NB = 1774.3212 1-4 EEL = 24299.4391 VDWAALS = 52387.4828 EELEC = -484931.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 231317.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318136.6970 EKtot = 78076.4231 EPtot = -396213.1200 BOND = 1436.8138 ANGLE = 3626.8819 DIHED = 5375.9316 1-4 NB = 1787.4951 1-4 EEL = 24416.1563 VDWAALS = 52998.4178 EELEC = -485854.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 231318.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318136.7614 EKtot = 77986.9165 EPtot = -396123.6779 BOND = 1399.0564 ANGLE = 3763.7094 DIHED = 5370.3222 1-4 NB = 1756.5713 1-4 EEL = 24303.9168 VDWAALS = 52238.1572 EELEC = -484955.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 231319.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318134.9152 EKtot = 78186.9143 EPtot = -396321.8295 BOND = 1387.4949 ANGLE = 3725.0698 DIHED = 5387.3026 1-4 NB = 1767.7760 1-4 EEL = 24348.7386 VDWAALS = 52656.8898 EELEC = -485595.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 231320.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318135.5146 EKtot = 77783.0746 EPtot = -395918.5892 BOND = 1401.4884 ANGLE = 3730.5632 DIHED = 5391.1597 1-4 NB = 1759.6400 1-4 EEL = 24306.5226 VDWAALS = 51842.2083 EELEC = -484350.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 231321.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318135.8930 EKtot = 77881.7635 EPtot = -396017.6565 BOND = 1389.1533 ANGLE = 3697.6416 DIHED = 5397.5183 1-4 NB = 1782.2525 1-4 EEL = 24317.1585 VDWAALS = 52283.5789 EELEC = -484884.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 231322.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318136.7149 EKtot = 78146.1030 EPtot = -396282.8179 BOND = 1338.8061 ANGLE = 3641.4461 DIHED = 5358.8097 1-4 NB = 1800.0119 1-4 EEL = 24345.3537 VDWAALS = 52150.8994 EELEC = -484918.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 231323.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318135.2674 EKtot = 78133.0556 EPtot = -396268.3231 BOND = 1424.8330 ANGLE = 3717.8266 DIHED = 5336.1762 1-4 NB = 1815.2653 1-4 EEL = 24337.5274 VDWAALS = 52305.4877 EELEC = -485205.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 231324.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318136.4780 EKtot = 78346.0430 EPtot = -396482.5210 BOND = 1354.4131 ANGLE = 3650.5741 DIHED = 5386.7724 1-4 NB = 1820.9162 1-4 EEL = 24431.2869 VDWAALS = 52889.2237 EELEC = -486015.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 231325.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318133.2186 EKtot = 77808.5698 EPtot = -395941.7884 BOND = 1400.7234 ANGLE = 3770.9901 DIHED = 5399.8517 1-4 NB = 1791.8924 1-4 EEL = 24390.9276 VDWAALS = 52354.1115 EELEC = -485050.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 231326.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318134.4990 EKtot = 78080.9615 EPtot = -396215.4606 BOND = 1428.3356 ANGLE = 3700.2027 DIHED = 5393.4058 1-4 NB = 1813.8783 1-4 EEL = 24333.8406 VDWAALS = 52335.0289 EELEC = -485220.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 231327.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318137.0632 EKtot = 78251.3847 EPtot = -396388.4479 BOND = 1353.9945 ANGLE = 3674.9149 DIHED = 5359.8222 1-4 NB = 1788.6505 1-4 EEL = 24315.9535 VDWAALS = 52739.5213 EELEC = -485621.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 231328.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318135.7814 EKtot = 77913.0339 EPtot = -396048.8153 BOND = 1403.2956 ANGLE = 3701.4757 DIHED = 5327.7696 1-4 NB = 1770.5734 1-4 EEL = 24331.3410 VDWAALS = 52170.4548 EELEC = -484753.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 231329.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318136.2389 EKtot = 78274.3823 EPtot = -396410.6212 BOND = 1420.1650 ANGLE = 3733.3714 DIHED = 5384.9246 1-4 NB = 1814.6144 1-4 EEL = 24370.5901 VDWAALS = 52385.9988 EELEC = -485520.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 231330.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318137.0990 EKtot = 78116.2571 EPtot = -396253.3561 BOND = 1386.9499 ANGLE = 3677.5700 DIHED = 5355.7971 1-4 NB = 1808.4287 1-4 EEL = 24284.3569 VDWAALS = 52313.2724 EELEC = -485079.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 231331.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318137.6453 EKtot = 78383.0329 EPtot = -396520.6782 BOND = 1362.2200 ANGLE = 3789.5670 DIHED = 5393.5172 1-4 NB = 1781.8809 1-4 EEL = 24367.8545 VDWAALS = 52773.0039 EELEC = -485988.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 231332.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318135.2610 EKtot = 78074.2041 EPtot = -396209.4651 BOND = 1406.4214 ANGLE = 3672.9769 DIHED = 5434.1598 1-4 NB = 1808.0476 1-4 EEL = 24342.8493 VDWAALS = 52271.7538 EELEC = -485145.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 231333.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318135.1066 EKtot = 78080.0824 EPtot = -396215.1889 BOND = 1398.7401 ANGLE = 3714.7459 DIHED = 5375.2179 1-4 NB = 1785.2590 1-4 EEL = 24414.2094 VDWAALS = 52475.0978 EELEC = -485378.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 231334.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318134.9098 EKtot = 78085.4413 EPtot = -396220.3511 BOND = 1358.8536 ANGLE = 3728.5915 DIHED = 5422.8173 1-4 NB = 1808.2048 1-4 EEL = 24367.6188 VDWAALS = 52344.7661 EELEC = -485251.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 231335.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318134.1970 EKtot = 78037.8730 EPtot = -396172.0700 BOND = 1378.4865 ANGLE = 3786.5429 DIHED = 5396.1185 1-4 NB = 1782.5206 1-4 EEL = 24334.7989 VDWAALS = 52455.5516 EELEC = -485306.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 231336.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318136.0087 EKtot = 78129.3607 EPtot = -396265.3694 BOND = 1397.0966 ANGLE = 3653.3583 DIHED = 5409.8268 1-4 NB = 1793.2030 1-4 EEL = 24355.5624 VDWAALS = 52445.2455 EELEC = -485319.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 231337.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318134.6231 EKtot = 78015.9146 EPtot = -396150.5377 BOND = 1419.4285 ANGLE = 3698.7274 DIHED = 5389.0232 1-4 NB = 1813.2898 1-4 EEL = 24291.9559 VDWAALS = 52294.1365 EELEC = -485057.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 231338.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318134.7693 EKtot = 77969.8939 EPtot = -396104.6633 BOND = 1391.3550 ANGLE = 3767.4453 DIHED = 5422.2581 1-4 NB = 1780.4998 1-4 EEL = 24350.1794 VDWAALS = 52519.6298 EELEC = -485336.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 231339.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318133.3047 EKtot = 77842.1421 EPtot = -395975.4467 BOND = 1405.0085 ANGLE = 3715.7926 DIHED = 5408.2753 1-4 NB = 1799.5161 1-4 EEL = 24360.8736 VDWAALS = 52950.4972 EELEC = -485615.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 231340.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318132.6625 EKtot = 78014.1720 EPtot = -396146.8345 BOND = 1395.2275 ANGLE = 3757.6734 DIHED = 5362.6588 1-4 NB = 1801.6090 1-4 EEL = 24353.9344 VDWAALS = 52681.1891 EELEC = -485499.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 231341.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318135.4395 EKtot = 78139.4889 EPtot = -396274.9284 BOND = 1373.0835 ANGLE = 3728.8447 DIHED = 5433.1823 1-4 NB = 1784.0606 1-4 EEL = 24290.3018 VDWAALS = 52326.8340 EELEC = -485211.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 231342.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318135.2795 EKtot = 78049.1926 EPtot = -396184.4721 BOND = 1422.0232 ANGLE = 3712.6145 DIHED = 5398.5492 1-4 NB = 1784.9422 1-4 EEL = 24350.6545 VDWAALS = 52099.9840 EELEC = -484953.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 231343.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318134.5402 EKtot = 78254.0361 EPtot = -396388.5764 BOND = 1356.2932 ANGLE = 3737.9949 DIHED = 5368.9943 1-4 NB = 1810.3356 1-4 EEL = 24354.3285 VDWAALS = 52540.2391 EELEC = -485556.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 231344.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318135.1451 EKtot = 78045.8870 EPtot = -396181.0321 BOND = 1406.0985 ANGLE = 3730.2421 DIHED = 5382.1597 1-4 NB = 1777.4960 1-4 EEL = 24329.5884 VDWAALS = 52668.9896 EELEC = -485475.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 231345.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318134.8500 EKtot = 78149.5354 EPtot = -396284.3854 BOND = 1353.0609 ANGLE = 3759.5811 DIHED = 5419.8337 1-4 NB = 1755.7429 1-4 EEL = 24330.1794 VDWAALS = 52718.6490 EELEC = -485621.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 231346.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318135.7965 EKtot = 78061.6246 EPtot = -396197.4211 BOND = 1420.8143 ANGLE = 3645.4698 DIHED = 5401.3304 1-4 NB = 1807.2846 1-4 EEL = 24406.3864 VDWAALS = 52609.2536 EELEC = -485487.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 231347.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318136.1418 EKtot = 78125.4610 EPtot = -396261.6028 BOND = 1371.6797 ANGLE = 3658.4302 DIHED = 5374.1762 1-4 NB = 1778.7981 1-4 EEL = 24313.0400 VDWAALS = 52286.3111 EELEC = -485044.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 231348.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318136.5346 EKtot = 78106.7475 EPtot = -396243.2821 BOND = 1410.2902 ANGLE = 3651.0634 DIHED = 5410.5060 1-4 NB = 1770.8204 1-4 EEL = 24223.0649 VDWAALS = 51749.8593 EELEC = -484458.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 231349.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318134.6293 EKtot = 78125.3104 EPtot = -396259.9397 BOND = 1476.2091 ANGLE = 3720.7155 DIHED = 5396.1172 1-4 NB = 1763.8439 1-4 EEL = 24248.2970 VDWAALS = 52610.7585 EELEC = -485475.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 231350.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318136.9834 EKtot = 78162.5577 EPtot = -396299.5411 BOND = 1352.0674 ANGLE = 3752.0889 DIHED = 5389.8504 1-4 NB = 1803.1642 1-4 EEL = 24241.4585 VDWAALS = 52081.5544 EELEC = -484919.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6285E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 231351.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318136.5629 EKtot = 78229.4839 EPtot = -396366.0468 BOND = 1416.7752 ANGLE = 3648.0217 DIHED = 5387.5786 1-4 NB = 1776.6456 1-4 EEL = 24337.3193 VDWAALS = 52403.9651 EELEC = -485336.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 231352.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318136.7021 EKtot = 78153.1243 EPtot = -396289.8264 BOND = 1373.5591 ANGLE = 3645.5627 DIHED = 5400.6378 1-4 NB = 1820.0896 1-4 EEL = 24413.3500 VDWAALS = 52398.4286 EELEC = -485341.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 231353.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318136.0396 EKtot = 78123.2667 EPtot = -396259.3063 BOND = 1352.5805 ANGLE = 3709.8050 DIHED = 5417.7598 1-4 NB = 1788.6124 1-4 EEL = 24347.9725 VDWAALS = 52827.2895 EELEC = -485703.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 231354.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318135.6856 EKtot = 77887.6621 EPtot = -396023.3478 BOND = 1385.1191 ANGLE = 3789.2662 DIHED = 5374.7804 1-4 NB = 1809.2442 1-4 EEL = 24368.8806 VDWAALS = 52389.5417 EELEC = -485140.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 231355.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318135.9553 EKtot = 78292.0876 EPtot = -396428.0429 BOND = 1390.0818 ANGLE = 3741.5729 DIHED = 5397.1006 1-4 NB = 1789.7944 1-4 EEL = 24341.0947 VDWAALS = 53110.8392 EELEC = -486198.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 231356.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318135.9959 EKtot = 78169.6097 EPtot = -396305.6056 BOND = 1415.4790 ANGLE = 3712.2115 DIHED = 5383.6222 1-4 NB = 1772.4492 1-4 EEL = 24357.0273 VDWAALS = 52197.3444 EELEC = -485143.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 231357.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318136.5355 EKtot = 78011.1235 EPtot = -396147.6590 BOND = 1379.5988 ANGLE = 3723.5878 DIHED = 5361.3151 1-4 NB = 1808.9775 1-4 EEL = 24429.4461 VDWAALS = 52100.9249 EELEC = -484951.5092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 231358.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318135.4427 EKtot = 77877.5696 EPtot = -396013.0122 BOND = 1345.5831 ANGLE = 3722.0692 DIHED = 5369.5895 1-4 NB = 1798.7489 1-4 EEL = 24371.5100 VDWAALS = 52839.0534 EELEC = -485459.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 231359.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318136.0355 EKtot = 77944.0113 EPtot = -396080.0468 BOND = 1360.1158 ANGLE = 3668.6780 DIHED = 5396.5380 1-4 NB = 1795.3305 1-4 EEL = 24343.8546 VDWAALS = 52547.9447 EELEC = -485192.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 231360.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318136.2053 EKtot = 78246.8776 EPtot = -396383.0829 BOND = 1379.6890 ANGLE = 3729.5523 DIHED = 5364.2348 1-4 NB = 1785.5334 1-4 EEL = 24397.0866 VDWAALS = 52576.9555 EELEC = -485616.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 231361.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318136.0527 EKtot = 78133.8574 EPtot = -396269.9101 BOND = 1393.2550 ANGLE = 3696.6015 DIHED = 5379.9709 1-4 NB = 1805.3790 1-4 EEL = 24401.3635 VDWAALS = 52395.0938 EELEC = -485341.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 231362.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318137.8620 EKtot = 78198.8732 EPtot = -396336.7352 BOND = 1398.9055 ANGLE = 3760.0684 DIHED = 5391.7815 1-4 NB = 1770.8925 1-4 EEL = 24300.2493 VDWAALS = 52791.0975 EELEC = -485749.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 231363.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318137.4975 EKtot = 78200.3769 EPtot = -396337.8745 BOND = 1435.2598 ANGLE = 3652.3735 DIHED = 5395.3073 1-4 NB = 1778.5575 1-4 EEL = 24279.1615 VDWAALS = 52642.3432 EELEC = -485520.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 231364.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318135.0340 EKtot = 77834.1655 EPtot = -395969.1995 BOND = 1412.9983 ANGLE = 3703.0423 DIHED = 5391.1969 1-4 NB = 1799.2625 1-4 EEL = 24301.0473 VDWAALS = 52421.7886 EELEC = -484998.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 231365.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318136.0602 EKtot = 78275.2908 EPtot = -396411.3510 BOND = 1397.3592 ANGLE = 3688.2973 DIHED = 5378.9412 1-4 NB = 1773.6201 1-4 EEL = 24370.3164 VDWAALS = 52622.1946 EELEC = -485642.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 231366.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318136.5794 EKtot = 78138.3293 EPtot = -396274.9087 BOND = 1336.3795 ANGLE = 3648.1177 DIHED = 5379.9031 1-4 NB = 1777.4032 1-4 EEL = 24365.7566 VDWAALS = 52298.6691 EELEC = -485081.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 231367.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318135.2464 EKtot = 77873.5460 EPtot = -396008.7925 BOND = 1402.0563 ANGLE = 3670.5787 DIHED = 5392.0205 1-4 NB = 1783.8109 1-4 EEL = 24284.2017 VDWAALS = 52239.5283 EELEC = -484780.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 231368.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318134.9964 EKtot = 78088.1535 EPtot = -396223.1499 BOND = 1366.9633 ANGLE = 3748.5239 DIHED = 5371.6918 1-4 NB = 1792.2579 1-4 EEL = 24263.9746 VDWAALS = 52239.7532 EELEC = -485006.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5503E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 231369.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318136.1156 EKtot = 77987.3993 EPtot = -396123.5149 BOND = 1406.0685 ANGLE = 3701.4840 DIHED = 5390.2508 1-4 NB = 1775.7895 1-4 EEL = 24279.6353 VDWAALS = 52815.6642 EELEC = -485492.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 231370.000 TEMP(K) = 299.61 PRESS = 0.0 Etot = -318134.7613 EKtot = 77597.8845 EPtot = -395732.6458 BOND = 1418.8811 ANGLE = 3687.6005 DIHED = 5365.4322 1-4 NB = 1785.9522 1-4 EEL = 24252.9048 VDWAALS = 52106.8214 EELEC = -484350.2380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 231371.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318135.1136 EKtot = 77940.9353 EPtot = -396076.0488 BOND = 1424.5608 ANGLE = 3681.9760 DIHED = 5349.6138 1-4 NB = 1757.6781 1-4 EEL = 24355.8833 VDWAALS = 51743.3424 EELEC = -484389.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 231372.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318136.4771 EKtot = 78209.6299 EPtot = -396346.1070 BOND = 1359.5481 ANGLE = 3680.7291 DIHED = 5366.3517 1-4 NB = 1792.1428 1-4 EEL = 24322.9560 VDWAALS = 53079.1362 EELEC = -485946.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 231373.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318138.6067 EKtot = 77929.8695 EPtot = -396068.4761 BOND = 1379.2409 ANGLE = 3623.7933 DIHED = 5384.6428 1-4 NB = 1810.4043 1-4 EEL = 24313.5166 VDWAALS = 52840.5108 EELEC = -485420.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 231374.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318135.1582 EKtot = 78429.5822 EPtot = -396564.7404 BOND = 1408.3249 ANGLE = 3695.4280 DIHED = 5365.8234 1-4 NB = 1785.2644 1-4 EEL = 24425.2103 VDWAALS = 52768.6501 EELEC = -486013.4416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 231375.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318136.2315 EKtot = 77896.8228 EPtot = -396033.0544 BOND = 1376.3666 ANGLE = 3795.6447 DIHED = 5348.1424 1-4 NB = 1744.3596 1-4 EEL = 24357.1436 VDWAALS = 52908.7541 EELEC = -485563.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 231376.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318136.7346 EKtot = 78400.5556 EPtot = -396537.2902 BOND = 1337.8331 ANGLE = 3759.2887 DIHED = 5372.4576 1-4 NB = 1801.7725 1-4 EEL = 24329.9576 VDWAALS = 52093.7579 EELEC = -485232.3576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 231377.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318134.1623 EKtot = 77916.0902 EPtot = -396050.2525 BOND = 1410.3826 ANGLE = 3848.1090 DIHED = 5396.9034 1-4 NB = 1792.6270 1-4 EEL = 24314.3310 VDWAALS = 52501.6177 EELEC = -485314.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 231378.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318136.5229 EKtot = 78048.2083 EPtot = -396184.7312 BOND = 1371.9481 ANGLE = 3619.0659 DIHED = 5391.4744 1-4 NB = 1779.7352 1-4 EEL = 24413.1938 VDWAALS = 52534.6095 EELEC = -485294.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 231379.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318135.5980 EKtot = 78231.2580 EPtot = -396366.8560 BOND = 1342.4139 ANGLE = 3788.0889 DIHED = 5390.6681 1-4 NB = 1783.9556 1-4 EEL = 24362.5420 VDWAALS = 52191.0069 EELEC = -485225.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 231380.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318135.1559 EKtot = 77965.8503 EPtot = -396101.0062 BOND = 1381.6770 ANGLE = 3692.1948 DIHED = 5389.1693 1-4 NB = 1795.8877 1-4 EEL = 24407.5958 VDWAALS = 52403.1883 EELEC = -485170.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 231381.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318135.7257 EKtot = 78179.5458 EPtot = -396315.2715 BOND = 1372.9080 ANGLE = 3680.4368 DIHED = 5357.9915 1-4 NB = 1795.2031 1-4 EEL = 24277.6901 VDWAALS = 52110.0637 EELEC = -484909.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 231382.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318135.5557 EKtot = 77768.1364 EPtot = -395903.6922 BOND = 1359.7734 ANGLE = 3728.7967 DIHED = 5378.0513 1-4 NB = 1807.6806 1-4 EEL = 24317.1599 VDWAALS = 52069.2291 EELEC = -484564.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 231383.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318136.6150 EKtot = 77961.6913 EPtot = -396098.3063 BOND = 1376.2558 ANGLE = 3684.1073 DIHED = 5370.6604 1-4 NB = 1785.7231 1-4 EEL = 24371.6768 VDWAALS = 52494.6411 EELEC = -485181.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 231384.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318136.2064 EKtot = 78257.2866 EPtot = -396393.4930 BOND = 1377.2379 ANGLE = 3674.8985 DIHED = 5336.2434 1-4 NB = 1799.3261 1-4 EEL = 24308.8446 VDWAALS = 52515.1040 EELEC = -485405.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 231385.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318135.7657 EKtot = 78150.7280 EPtot = -396286.4937 BOND = 1436.4969 ANGLE = 3697.5341 DIHED = 5374.3754 1-4 NB = 1779.8988 1-4 EEL = 24302.8809 VDWAALS = 52653.0751 EELEC = -485530.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 231386.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318136.1895 EKtot = 77926.1721 EPtot = -396062.3615 BOND = 1391.8762 ANGLE = 3685.2512 DIHED = 5409.5637 1-4 NB = 1799.6171 1-4 EEL = 24347.8147 VDWAALS = 52549.5331 EELEC = -485246.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 231387.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318135.4172 EKtot = 78100.9333 EPtot = -396236.3505 BOND = 1340.6229 ANGLE = 3705.5710 DIHED = 5345.8159 1-4 NB = 1804.5840 1-4 EEL = 24307.2601 VDWAALS = 52550.5456 EELEC = -485290.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 231388.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318136.4033 EKtot = 78105.6879 EPtot = -396242.0912 BOND = 1349.2426 ANGLE = 3630.5943 DIHED = 5414.4264 1-4 NB = 1796.9470 1-4 EEL = 24379.9309 VDWAALS = 52597.1621 EELEC = -485410.3945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 231389.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318134.6284 EKtot = 78157.6035 EPtot = -396292.2319 BOND = 1333.8531 ANGLE = 3726.2217 DIHED = 5371.6365 1-4 NB = 1786.7890 1-4 EEL = 24327.6154 VDWAALS = 52805.7203 EELEC = -485644.0679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4075E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 231390.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318137.2206 EKtot = 78153.5012 EPtot = -396290.7218 BOND = 1336.0876 ANGLE = 3660.8416 DIHED = 5368.7713 1-4 NB = 1817.7761 1-4 EEL = 24278.7595 VDWAALS = 52660.3746 EELEC = -485413.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 231391.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318135.7363 EKtot = 78037.1146 EPtot = -396172.8509 BOND = 1359.9386 ANGLE = 3761.3551 DIHED = 5400.2034 1-4 NB = 1792.9496 1-4 EEL = 24362.4189 VDWAALS = 52916.3177 EELEC = -485766.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3946E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 231392.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318136.2829 EKtot = 78291.5245 EPtot = -396427.8074 BOND = 1381.0606 ANGLE = 3667.6432 DIHED = 5358.6061 1-4 NB = 1792.2800 1-4 EEL = 24399.6277 VDWAALS = 52636.2616 EELEC = -485663.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 231393.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318134.6825 EKtot = 78093.5538 EPtot = -396228.2363 BOND = 1359.1662 ANGLE = 3706.7240 DIHED = 5372.9829 1-4 NB = 1791.3959 1-4 EEL = 24343.6488 VDWAALS = 52673.4459 EELEC = -485475.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 231394.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318135.7157 EKtot = 77908.9745 EPtot = -396044.6902 BOND = 1384.0190 ANGLE = 3728.3604 DIHED = 5365.5977 1-4 NB = 1785.8535 1-4 EEL = 24334.3807 VDWAALS = 52945.8061 EELEC = -485588.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 231395.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318136.4446 EKtot = 78050.1419 EPtot = -396186.5865 BOND = 1450.0060 ANGLE = 3685.5069 DIHED = 5376.2654 1-4 NB = 1767.1912 1-4 EEL = 24318.0741 VDWAALS = 52760.8976 EELEC = -485544.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 231396.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318137.2052 EKtot = 78103.8622 EPtot = -396241.0675 BOND = 1411.9037 ANGLE = 3707.6119 DIHED = 5408.9539 1-4 NB = 1759.0281 1-4 EEL = 24326.3015 VDWAALS = 52731.9954 EELEC = -485586.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 231397.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318136.0046 EKtot = 78169.7107 EPtot = -396305.7153 BOND = 1425.5162 ANGLE = 3712.0706 DIHED = 5345.4282 1-4 NB = 1786.1773 1-4 EEL = 24354.1158 VDWAALS = 52800.7228 EELEC = -485729.7463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 231398.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318137.3202 EKtot = 78448.8977 EPtot = -396586.2179 BOND = 1408.3817 ANGLE = 3667.3523 DIHED = 5382.9430 1-4 NB = 1772.4579 1-4 EEL = 24367.8296 VDWAALS = 52629.9248 EELEC = -485815.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 231399.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318135.8925 EKtot = 78161.8895 EPtot = -396297.7820 BOND = 1382.0366 ANGLE = 3743.2806 DIHED = 5405.2565 1-4 NB = 1778.9267 1-4 EEL = 24297.0721 VDWAALS = 52308.0143 EELEC = -485212.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 231400.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318135.6672 EKtot = 78009.8646 EPtot = -396145.5318 BOND = 1407.5617 ANGLE = 3711.8868 DIHED = 5369.7567 1-4 NB = 1789.2553 1-4 EEL = 24307.9570 VDWAALS = 52729.7525 EELEC = -485461.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 231401.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318135.8426 EKtot = 78146.5808 EPtot = -396282.4234 BOND = 1378.1034 ANGLE = 3689.1423 DIHED = 5335.2994 1-4 NB = 1793.0918 1-4 EEL = 24355.1804 VDWAALS = 52263.7182 EELEC = -485096.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 231402.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318135.3453 EKtot = 77901.3436 EPtot = -396036.6890 BOND = 1424.9840 ANGLE = 3693.5052 DIHED = 5403.5785 1-4 NB = 1766.4126 1-4 EEL = 24305.7793 VDWAALS = 52070.7621 EELEC = -484701.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 231403.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318136.1984 EKtot = 77779.4681 EPtot = -395915.6665 BOND = 1359.2673 ANGLE = 3720.5531 DIHED = 5394.0558 1-4 NB = 1777.3195 1-4 EEL = 24437.4721 VDWAALS = 52223.6804 EELEC = -484828.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 231404.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318135.8177 EKtot = 78162.8988 EPtot = -396298.7165 BOND = 1388.5344 ANGLE = 3687.0903 DIHED = 5395.7941 1-4 NB = 1791.9813 1-4 EEL = 24399.7715 VDWAALS = 52134.0775 EELEC = -485095.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 231405.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318136.2188 EKtot = 78260.6036 EPtot = -396396.8223 BOND = 1336.9228 ANGLE = 3714.6895 DIHED = 5394.7361 1-4 NB = 1784.8159 1-4 EEL = 24319.0832 VDWAALS = 52711.8326 EELEC = -485658.9024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 231406.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318134.9390 EKtot = 77950.6702 EPtot = -396085.6092 BOND = 1385.7014 ANGLE = 3689.3630 DIHED = 5399.4593 1-4 NB = 1817.7737 1-4 EEL = 24311.4498 VDWAALS = 52581.5720 EELEC = -485270.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 231407.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -318138.1913 EKtot = 78698.1459 EPtot = -396836.3373 BOND = 1421.7813 ANGLE = 3652.4567 DIHED = 5363.5990 1-4 NB = 1779.1462 1-4 EEL = 24392.0463 VDWAALS = 53127.5564 EELEC = -486572.9231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 231408.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318136.3554 EKtot = 77806.1088 EPtot = -395942.4642 BOND = 1393.8513 ANGLE = 3667.3715 DIHED = 5368.6895 1-4 NB = 1785.1376 1-4 EEL = 24322.4315 VDWAALS = 52316.1937 EELEC = -484796.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 231409.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318136.9857 EKtot = 78389.2944 EPtot = -396526.2800 BOND = 1432.1081 ANGLE = 3603.5259 DIHED = 5396.5149 1-4 NB = 1780.2953 1-4 EEL = 24318.3070 VDWAALS = 53072.5990 EELEC = -486129.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 231410.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318136.6383 EKtot = 78443.0886 EPtot = -396579.7269 BOND = 1395.3070 ANGLE = 3659.1127 DIHED = 5361.9970 1-4 NB = 1831.4245 1-4 EEL = 24355.4028 VDWAALS = 52654.0882 EELEC = -485837.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 231411.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318138.0005 EKtot = 78492.9886 EPtot = -396630.9891 BOND = 1358.6302 ANGLE = 3708.5267 DIHED = 5395.0492 1-4 NB = 1800.6933 1-4 EEL = 24340.8773 VDWAALS = 52088.1369 EELEC = -485322.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 231412.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318136.3342 EKtot = 78109.4477 EPtot = -396245.7819 BOND = 1354.3759 ANGLE = 3662.2871 DIHED = 5436.9720 1-4 NB = 1774.3840 1-4 EEL = 24317.0708 VDWAALS = 51695.3601 EELEC = -484486.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 231413.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318135.7021 EKtot = 78161.5583 EPtot = -396297.2603 BOND = 1400.6601 ANGLE = 3641.6820 DIHED = 5369.9074 1-4 NB = 1781.3973 1-4 EEL = 24411.0223 VDWAALS = 52253.1830 EELEC = -485155.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 231414.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318135.5591 EKtot = 78283.1014 EPtot = -396418.6605 BOND = 1361.9379 ANGLE = 3695.7758 DIHED = 5402.4006 1-4 NB = 1774.7935 1-4 EEL = 24328.2040 VDWAALS = 52466.2063 EELEC = -485447.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 231415.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318135.6141 EKtot = 78177.3305 EPtot = -396312.9446 BOND = 1396.3965 ANGLE = 3684.1724 DIHED = 5347.2891 1-4 NB = 1814.3547 1-4 EEL = 24402.4441 VDWAALS = 52869.7852 EELEC = -485827.3865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 231416.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318136.2598 EKtot = 77831.3952 EPtot = -395967.6550 BOND = 1360.3588 ANGLE = 3740.0951 DIHED = 5398.8322 1-4 NB = 1787.1154 1-4 EEL = 24359.0935 VDWAALS = 52589.9777 EELEC = -485203.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 231417.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318136.0848 EKtot = 78210.8762 EPtot = -396346.9610 BOND = 1390.9347 ANGLE = 3739.8846 DIHED = 5383.8918 1-4 NB = 1773.0273 1-4 EEL = 24318.2017 VDWAALS = 52385.7241 EELEC = -485338.6251 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) = 231418.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318136.6528 EKtot = 78202.8108 EPtot = -396339.4636 BOND = 1442.2450 ANGLE = 3649.2459 DIHED = 5351.7582 1-4 NB = 1804.2144 1-4 EEL = 24377.2069 VDWAALS = 52339.3421 EELEC = -485303.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 231419.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318136.2691 EKtot = 78204.2449 EPtot = -396340.5140 BOND = 1416.4250 ANGLE = 3723.5787 DIHED = 5355.8337 1-4 NB = 1772.0852 1-4 EEL = 24329.9255 VDWAALS = 52386.6885 EELEC = -485325.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 231420.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.2953 EKtot = 78254.8098 EPtot = -396390.1051 BOND = 1405.6598 ANGLE = 3696.9365 DIHED = 5409.3177 1-4 NB = 1765.8360 1-4 EEL = 24290.4313 VDWAALS = 53021.7780 EELEC = -485980.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 231421.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318134.2172 EKtot = 77917.8396 EPtot = -396052.0568 BOND = 1405.1296 ANGLE = 3631.0614 DIHED = 5339.2616 1-4 NB = 1814.6677 1-4 EEL = 24468.6888 VDWAALS = 52778.1303 EELEC = -485488.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 231422.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318137.6246 EKtot = 78255.7999 EPtot = -396393.4245 BOND = 1356.8945 ANGLE = 3696.9473 DIHED = 5378.1862 1-4 NB = 1816.2502 1-4 EEL = 24429.8920 VDWAALS = 52648.9793 EELEC = -485720.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 231423.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318135.5886 EKtot = 78220.2923 EPtot = -396355.8809 BOND = 1325.5216 ANGLE = 3710.5616 DIHED = 5377.0117 1-4 NB = 1805.2306 1-4 EEL = 24313.5076 VDWAALS = 52185.4958 EELEC = -485073.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 231424.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318135.8279 EKtot = 78016.6489 EPtot = -396152.4768 BOND = 1377.5078 ANGLE = 3707.3649 DIHED = 5422.8256 1-4 NB = 1773.5553 1-4 EEL = 24363.0210 VDWAALS = 52331.0344 EELEC = -485127.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 231425.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318136.0510 EKtot = 78111.1075 EPtot = -396247.1585 BOND = 1410.7380 ANGLE = 3718.1987 DIHED = 5383.9153 1-4 NB = 1784.4646 1-4 EEL = 24291.0679 VDWAALS = 52000.2726 EELEC = -484835.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 231426.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318136.5844 EKtot = 78208.8409 EPtot = -396345.4253 BOND = 1407.7205 ANGLE = 3649.6165 DIHED = 5404.8129 1-4 NB = 1779.3657 1-4 EEL = 24310.4180 VDWAALS = 52715.0949 EELEC = -485612.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 231427.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318135.3979 EKtot = 77802.6860 EPtot = -395938.0840 BOND = 1436.5870 ANGLE = 3668.2257 DIHED = 5429.0288 1-4 NB = 1796.0746 1-4 EEL = 24343.4333 VDWAALS = 52627.6012 EELEC = -485239.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 231428.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318134.8725 EKtot = 77873.2840 EPtot = -396008.1566 BOND = 1457.2861 ANGLE = 3645.5091 DIHED = 5395.7566 1-4 NB = 1807.9239 1-4 EEL = 24356.7877 VDWAALS = 52312.9535 EELEC = -484984.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 231429.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318135.8498 EKtot = 78076.3929 EPtot = -396212.2427 BOND = 1388.2348 ANGLE = 3715.1722 DIHED = 5396.4271 1-4 NB = 1769.8077 1-4 EEL = 24334.2969 VDWAALS = 52913.5596 EELEC = -485729.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 231430.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318135.2227 EKtot = 78197.7294 EPtot = -396332.9521 BOND = 1388.9903 ANGLE = 3722.5773 DIHED = 5352.0480 1-4 NB = 1789.3463 1-4 EEL = 24325.6949 VDWAALS = 52578.6817 EELEC = -485490.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 231431.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318137.6796 EKtot = 78169.9809 EPtot = -396307.6606 BOND = 1384.0840 ANGLE = 3653.2134 DIHED = 5418.3596 1-4 NB = 1790.9502 1-4 EEL = 24383.6097 VDWAALS = 52204.6756 EELEC = -485142.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 231432.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318134.4184 EKtot = 77853.5442 EPtot = -395987.9626 BOND = 1432.6988 ANGLE = 3671.8264 DIHED = 5393.9039 1-4 NB = 1802.2502 1-4 EEL = 24358.2212 VDWAALS = 52613.3058 EELEC = -485260.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 231433.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318135.0882 EKtot = 77946.0853 EPtot = -396081.1734 BOND = 1376.4606 ANGLE = 3783.5409 DIHED = 5406.8643 1-4 NB = 1803.3766 1-4 EEL = 24256.9754 VDWAALS = 52569.3917 EELEC = -485277.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 231434.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318134.1130 EKtot = 78012.2215 EPtot = -396146.3345 BOND = 1382.1906 ANGLE = 3767.2147 DIHED = 5409.7130 1-4 NB = 1809.5997 1-4 EEL = 24356.4732 VDWAALS = 52418.3056 EELEC = -485289.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 231435.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318136.7495 EKtot = 78054.5737 EPtot = -396191.3232 BOND = 1391.1892 ANGLE = 3733.9609 DIHED = 5399.0344 1-4 NB = 1793.1915 1-4 EEL = 24374.1550 VDWAALS = 53013.5419 EELEC = -485896.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 231436.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318135.6906 EKtot = 78275.9218 EPtot = -396411.6124 BOND = 1425.2274 ANGLE = 3707.0463 DIHED = 5421.2741 1-4 NB = 1794.8357 1-4 EEL = 24365.7873 VDWAALS = 52756.0357 EELEC = -485881.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 231437.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318135.2291 EKtot = 78178.5196 EPtot = -396313.7487 BOND = 1328.7973 ANGLE = 3692.4633 DIHED = 5417.4378 1-4 NB = 1802.7766 1-4 EEL = 24410.9887 VDWAALS = 52473.6616 EELEC = -485439.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 231438.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318136.4523 EKtot = 78039.9937 EPtot = -396176.4460 BOND = 1376.6034 ANGLE = 3803.2162 DIHED = 5406.8460 1-4 NB = 1777.7245 1-4 EEL = 24300.9259 VDWAALS = 52244.6237 EELEC = -485086.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 231439.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318136.3782 EKtot = 78277.2266 EPtot = -396413.6047 BOND = 1371.7320 ANGLE = 3728.8011 DIHED = 5346.8577 1-4 NB = 1802.4804 1-4 EEL = 24300.8666 VDWAALS = 52571.8526 EELEC = -485536.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 231440.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318135.0547 EKtot = 78129.3565 EPtot = -396264.4112 BOND = 1424.5257 ANGLE = 3739.8184 DIHED = 5380.1145 1-4 NB = 1791.6018 1-4 EEL = 24301.5989 VDWAALS = 52606.8022 EELEC = -485508.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 231441.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318136.4984 EKtot = 78105.0129 EPtot = -396241.5113 BOND = 1358.6334 ANGLE = 3795.3560 DIHED = 5370.7199 1-4 NB = 1835.0390 1-4 EEL = 24406.6632 VDWAALS = 52998.5738 EELEC = -486006.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 231442.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318135.6313 EKtot = 78083.7426 EPtot = -396219.3739 BOND = 1410.9291 ANGLE = 3798.6015 DIHED = 5345.2750 1-4 NB = 1800.3747 1-4 EEL = 24354.6048 VDWAALS = 52544.2956 EELEC = -485473.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 231443.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318134.9937 EKtot = 78059.5308 EPtot = -396194.5245 BOND = 1415.6585 ANGLE = 3658.4868 DIHED = 5407.4197 1-4 NB = 1807.2775 1-4 EEL = 24358.7704 VDWAALS = 52017.3913 EELEC = -484859.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 231444.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318136.2717 EKtot = 78197.5910 EPtot = -396333.8627 BOND = 1318.2968 ANGLE = 3721.2642 DIHED = 5366.0417 1-4 NB = 1769.3046 1-4 EEL = 24414.9762 VDWAALS = 52330.3742 EELEC = -485254.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 231445.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318135.4121 EKtot = 77971.1815 EPtot = -396106.5936 BOND = 1426.6929 ANGLE = 3720.4127 DIHED = 5332.3529 1-4 NB = 1780.8554 1-4 EEL = 24269.2288 VDWAALS = 52462.6691 EELEC = -485098.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 231446.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318135.9614 EKtot = 78037.0197 EPtot = -396172.9811 BOND = 1354.1388 ANGLE = 3698.7615 DIHED = 5393.2392 1-4 NB = 1803.9412 1-4 EEL = 24388.4395 VDWAALS = 52249.5247 EELEC = -485061.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 231447.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318136.6886 EKtot = 78239.5767 EPtot = -396376.2653 BOND = 1346.8262 ANGLE = 3771.7315 DIHED = 5380.5825 1-4 NB = 1762.7375 1-4 EEL = 24342.2772 VDWAALS = 52547.8540 EELEC = -485528.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 231448.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318133.5627 EKtot = 77970.4678 EPtot = -396104.0304 BOND = 1402.3247 ANGLE = 3749.3154 DIHED = 5393.8168 1-4 NB = 1769.7701 1-4 EEL = 24320.5046 VDWAALS = 51439.3657 EELEC = -484179.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 231449.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318135.5523 EKtot = 78034.1835 EPtot = -396169.7358 BOND = 1407.9871 ANGLE = 3680.9521 DIHED = 5420.8106 1-4 NB = 1772.2645 1-4 EEL = 24280.6117 VDWAALS = 52401.6721 EELEC = -485134.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 231450.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318137.2129 EKtot = 78275.8590 EPtot = -396413.0718 BOND = 1325.7772 ANGLE = 3700.8308 DIHED = 5431.4987 1-4 NB = 1820.3482 1-4 EEL = 24362.0236 VDWAALS = 52021.4657 EELEC = -485075.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 231451.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318134.7805 EKtot = 78213.2280 EPtot = -396348.0085 BOND = 1394.7122 ANGLE = 3676.3837 DIHED = 5397.9044 1-4 NB = 1811.5552 1-4 EEL = 24254.4893 VDWAALS = 52502.5777 EELEC = -485385.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 231452.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318133.8636 EKtot = 77711.1514 EPtot = -395845.0150 BOND = 1394.1143 ANGLE = 3764.5848 DIHED = 5402.3227 1-4 NB = 1784.9713 1-4 EEL = 24349.6929 VDWAALS = 52824.4426 EELEC = -485365.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 231453.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318136.5444 EKtot = 77840.4268 EPtot = -395976.9712 BOND = 1396.0649 ANGLE = 3691.5964 DIHED = 5375.7773 1-4 NB = 1801.4963 1-4 EEL = 24415.3186 VDWAALS = 51694.3240 EELEC = -484351.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 231454.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318136.9378 EKtot = 78198.8975 EPtot = -396335.8353 BOND = 1421.4826 ANGLE = 3732.2193 DIHED = 5401.2943 1-4 NB = 1797.0184 1-4 EEL = 24314.6497 VDWAALS = 52792.9520 EELEC = -485795.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 231455.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318135.8589 EKtot = 78233.6044 EPtot = -396369.4633 BOND = 1370.5819 ANGLE = 3737.8592 DIHED = 5395.6874 1-4 NB = 1807.2423 1-4 EEL = 24388.1841 VDWAALS = 52666.0069 EELEC = -485735.0249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 231456.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318134.9861 EKtot = 77923.5353 EPtot = -396058.5214 BOND = 1390.2671 ANGLE = 3750.3065 DIHED = 5411.5819 1-4 NB = 1802.6561 1-4 EEL = 24403.7671 VDWAALS = 52398.8440 EELEC = -485215.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 231457.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318135.7731 EKtot = 77904.5387 EPtot = -396040.3117 BOND = 1346.2242 ANGLE = 3735.1605 DIHED = 5388.8178 1-4 NB = 1802.2846 1-4 EEL = 24346.3241 VDWAALS = 52081.0959 EELEC = -484740.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 231458.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318135.8111 EKtot = 78158.9516 EPtot = -396294.7627 BOND = 1364.9095 ANGLE = 3762.2886 DIHED = 5363.1609 1-4 NB = 1782.8854 1-4 EEL = 24389.8679 VDWAALS = 52331.3517 EELEC = -485289.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 231459.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318135.2669 EKtot = 77917.1276 EPtot = -396052.3945 BOND = 1452.1671 ANGLE = 3695.5670 DIHED = 5360.1126 1-4 NB = 1776.1568 1-4 EEL = 24308.8567 VDWAALS = 53391.1157 EELEC = -486036.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 231460.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318136.5838 EKtot = 78237.1586 EPtot = -396373.7425 BOND = 1393.2975 ANGLE = 3696.1345 DIHED = 5375.5861 1-4 NB = 1791.1567 1-4 EEL = 24310.1550 VDWAALS = 53137.3345 EELEC = -486077.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 231461.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318136.8283 EKtot = 77942.8387 EPtot = -396079.6671 BOND = 1383.5778 ANGLE = 3752.6673 DIHED = 5399.6635 1-4 NB = 1813.1080 1-4 EEL = 24345.2963 VDWAALS = 52499.4780 EELEC = -485273.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 231462.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318137.1253 EKtot = 78485.6177 EPtot = -396622.7430 BOND = 1378.7520 ANGLE = 3711.9642 DIHED = 5373.2437 1-4 NB = 1786.8857 1-4 EEL = 24382.0961 VDWAALS = 52383.9918 EELEC = -485639.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 231463.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318137.0479 EKtot = 78188.1794 EPtot = -396325.2274 BOND = 1434.8946 ANGLE = 3788.4654 DIHED = 5414.0977 1-4 NB = 1779.2276 1-4 EEL = 24306.6113 VDWAALS = 52233.5790 EELEC = -485282.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 231464.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318136.0554 EKtot = 77849.9872 EPtot = -395986.0427 BOND = 1440.8548 ANGLE = 3745.2459 DIHED = 5363.2413 1-4 NB = 1775.0073 1-4 EEL = 24285.8460 VDWAALS = 52550.9276 EELEC = -485147.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 231465.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318136.3405 EKtot = 78125.6001 EPtot = -396261.9406 BOND = 1329.0804 ANGLE = 3783.1774 DIHED = 5337.4949 1-4 NB = 1800.3160 1-4 EEL = 24426.2516 VDWAALS = 51923.5317 EELEC = -484861.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 231466.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318137.1258 EKtot = 78295.6998 EPtot = -396432.8257 BOND = 1381.0749 ANGLE = 3730.5772 DIHED = 5378.9805 1-4 NB = 1773.0070 1-4 EEL = 24303.2713 VDWAALS = 52566.8363 EELEC = -485566.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 231467.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318135.6916 EKtot = 78170.6555 EPtot = -396306.3471 BOND = 1388.6829 ANGLE = 3744.9746 DIHED = 5418.6432 1-4 NB = 1795.6725 1-4 EEL = 24288.1478 VDWAALS = 52802.0944 EELEC = -485744.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 231468.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -318136.1354 EKtot = 78612.0612 EPtot = -396748.1966 BOND = 1376.2630 ANGLE = 3667.2804 DIHED = 5414.1552 1-4 NB = 1801.6040 1-4 EEL = 24331.9585 VDWAALS = 52780.9558 EELEC = -486120.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 231469.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318136.3878 EKtot = 78283.3764 EPtot = -396419.7642 BOND = 1405.0236 ANGLE = 3777.8492 DIHED = 5386.8286 1-4 NB = 1804.0458 1-4 EEL = 24347.8593 VDWAALS = 52756.2745 EELEC = -485897.6452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 231470.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318136.3778 EKtot = 77926.4413 EPtot = -396062.8192 BOND = 1395.0807 ANGLE = 3626.1686 DIHED = 5389.2052 1-4 NB = 1788.8361 1-4 EEL = 24398.4273 VDWAALS = 52370.3559 EELEC = -485030.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 231471.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318134.2757 EKtot = 78189.8642 EPtot = -396324.1399 BOND = 1389.6088 ANGLE = 3764.3825 DIHED = 5414.2287 1-4 NB = 1778.5429 1-4 EEL = 24255.5094 VDWAALS = 52412.8842 EELEC = -485339.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 231472.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318135.7000 EKtot = 78185.2476 EPtot = -396320.9476 BOND = 1395.6732 ANGLE = 3662.2463 DIHED = 5404.3799 1-4 NB = 1762.1070 1-4 EEL = 24303.5583 VDWAALS = 52404.0440 EELEC = -485252.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 231473.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318134.6830 EKtot = 78048.5839 EPtot = -396183.2669 BOND = 1406.8752 ANGLE = 3737.6143 DIHED = 5391.0710 1-4 NB = 1791.1330 1-4 EEL = 24368.5093 VDWAALS = 51856.4256 EELEC = -484734.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 231474.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318134.4437 EKtot = 78195.3835 EPtot = -396329.8272 BOND = 1400.0274 ANGLE = 3744.4967 DIHED = 5383.5953 1-4 NB = 1755.8201 1-4 EEL = 24365.9297 VDWAALS = 52537.3805 EELEC = -485517.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 231475.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318135.6194 EKtot = 77714.3927 EPtot = -395850.0122 BOND = 1360.7931 ANGLE = 3706.2204 DIHED = 5353.1253 1-4 NB = 1787.6563 1-4 EEL = 24318.2424 VDWAALS = 51397.2833 EELEC = -483773.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 231476.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318136.4522 EKtot = 78180.7446 EPtot = -396317.1968 BOND = 1377.1226 ANGLE = 3704.4718 DIHED = 5346.8863 1-4 NB = 1783.1446 1-4 EEL = 24389.1989 VDWAALS = 52884.8167 EELEC = -485802.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 231477.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318134.9869 EKtot = 78399.0075 EPtot = -396533.9944 BOND = 1389.3531 ANGLE = 3731.1240 DIHED = 5350.5721 1-4 NB = 1824.9480 1-4 EEL = 24280.6813 VDWAALS = 51963.9429 EELEC = -485074.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 231478.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318136.6519 EKtot = 78154.3955 EPtot = -396291.0474 BOND = 1410.3096 ANGLE = 3776.9047 DIHED = 5369.8930 1-4 NB = 1806.4357 1-4 EEL = 24403.9440 VDWAALS = 52678.7953 EELEC = -485737.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 231479.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318137.2070 EKtot = 78275.9507 EPtot = -396413.1577 BOND = 1412.2555 ANGLE = 3719.2906 DIHED = 5404.5027 1-4 NB = 1787.7244 1-4 EEL = 24398.6385 VDWAALS = 52408.5951 EELEC = -485544.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 231480.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318135.7089 EKtot = 78134.4328 EPtot = -396270.1416 BOND = 1402.2983 ANGLE = 3722.7362 DIHED = 5336.6054 1-4 NB = 1826.6430 1-4 EEL = 24334.5565 VDWAALS = 52729.9628 EELEC = -485622.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 231481.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318135.0586 EKtot = 78272.9191 EPtot = -396407.9777 BOND = 1367.9620 ANGLE = 3704.5138 DIHED = 5350.7908 1-4 NB = 1786.9614 1-4 EEL = 24360.9806 VDWAALS = 52389.6376 EELEC = -485368.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 231482.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318135.8553 EKtot = 78167.0544 EPtot = -396302.9097 BOND = 1370.4867 ANGLE = 3654.9342 DIHED = 5360.7492 1-4 NB = 1783.8991 1-4 EEL = 24406.0066 VDWAALS = 52681.2116 EELEC = -485560.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 231483.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318136.7613 EKtot = 78396.1756 EPtot = -396532.9369 BOND = 1436.0741 ANGLE = 3728.1852 DIHED = 5398.4605 1-4 NB = 1783.5704 1-4 EEL = 24348.5929 VDWAALS = 52232.1805 EELEC = -485460.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 231484.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318136.5074 EKtot = 77976.6876 EPtot = -396113.1951 BOND = 1398.7693 ANGLE = 3747.5242 DIHED = 5395.9461 1-4 NB = 1770.2236 1-4 EEL = 24314.1688 VDWAALS = 52698.6876 EELEC = -485438.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 231485.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.5173 EKtot = 78254.1021 EPtot = -396389.6194 BOND = 1444.7586 ANGLE = 3710.7586 DIHED = 5383.3232 1-4 NB = 1810.0967 1-4 EEL = 24359.2691 VDWAALS = 52829.2669 EELEC = -485927.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 231486.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318136.1708 EKtot = 78330.8371 EPtot = -396467.0080 BOND = 1374.1556 ANGLE = 3664.3283 DIHED = 5388.3531 1-4 NB = 1786.8458 1-4 EEL = 24406.0646 VDWAALS = 53173.1260 EELEC = -486259.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 231487.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318136.5527 EKtot = 77819.0521 EPtot = -395955.6048 BOND = 1347.7725 ANGLE = 3663.8018 DIHED = 5415.2584 1-4 NB = 1778.5589 1-4 EEL = 24311.1800 VDWAALS = 52022.5967 EELEC = -484494.7732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 231488.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318136.6926 EKtot = 78165.8223 EPtot = -396302.5149 BOND = 1406.4606 ANGLE = 3676.3552 DIHED = 5363.5697 1-4 NB = 1798.5053 1-4 EEL = 24319.1630 VDWAALS = 53215.3172 EELEC = -486081.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 231489.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318134.4885 EKtot = 78134.1203 EPtot = -396268.6088 BOND = 1423.3935 ANGLE = 3729.6508 DIHED = 5367.3258 1-4 NB = 1815.4997 1-4 EEL = 24404.1455 VDWAALS = 52663.4386 EELEC = -485672.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 231490.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318136.1267 EKtot = 78008.1808 EPtot = -396144.3075 BOND = 1373.6338 ANGLE = 3829.1286 DIHED = 5392.7411 1-4 NB = 1761.5646 1-4 EEL = 24367.0372 VDWAALS = 52558.9662 EELEC = -485427.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 231491.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318134.9649 EKtot = 78049.8762 EPtot = -396184.8411 BOND = 1429.5617 ANGLE = 3733.1805 DIHED = 5392.0774 1-4 NB = 1790.4018 1-4 EEL = 24399.9244 VDWAALS = 52710.5761 EELEC = -485640.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 231492.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318136.9060 EKtot = 77941.3627 EPtot = -396078.2686 BOND = 1356.3826 ANGLE = 3665.2138 DIHED = 5445.8180 1-4 NB = 1799.3598 1-4 EEL = 24404.3009 VDWAALS = 52988.9896 EELEC = -485738.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 231493.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318136.2269 EKtot = 78077.1436 EPtot = -396213.3705 BOND = 1398.8099 ANGLE = 3673.3009 DIHED = 5397.7392 1-4 NB = 1785.0447 1-4 EEL = 24307.9608 VDWAALS = 52498.3651 EELEC = -485274.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 231494.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318136.5078 EKtot = 78150.8000 EPtot = -396287.3078 BOND = 1404.0337 ANGLE = 3727.3474 DIHED = 5366.6891 1-4 NB = 1795.1491 1-4 EEL = 24335.8050 VDWAALS = 52272.9003 EELEC = -485189.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 231495.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318136.2533 EKtot = 77984.7447 EPtot = -396120.9981 BOND = 1399.0667 ANGLE = 3744.8962 DIHED = 5408.9483 1-4 NB = 1778.9424 1-4 EEL = 24367.3737 VDWAALS = 52811.4323 EELEC = -485631.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 231496.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318135.6988 EKtot = 78075.3088 EPtot = -396211.0076 BOND = 1408.7229 ANGLE = 3617.9786 DIHED = 5445.5207 1-4 NB = 1796.8990 1-4 EEL = 24358.1605 VDWAALS = 52479.3451 EELEC = -485317.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6893E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 231497.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318136.2298 EKtot = 78188.8815 EPtot = -396325.1113 BOND = 1403.7830 ANGLE = 3695.8616 DIHED = 5375.0099 1-4 NB = 1794.5252 1-4 EEL = 24367.3062 VDWAALS = 53253.1060 EELEC = -486214.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 231498.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318134.4084 EKtot = 77805.2144 EPtot = -395939.6228 BOND = 1364.5204 ANGLE = 3728.5942 DIHED = 5393.4305 1-4 NB = 1773.5133 1-4 EEL = 24339.6901 VDWAALS = 52059.5548 EELEC = -484598.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 231499.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318136.1924 EKtot = 78344.3432 EPtot = -396480.5356 BOND = 1425.3309 ANGLE = 3660.6375 DIHED = 5347.1141 1-4 NB = 1779.8445 1-4 EEL = 24338.5843 VDWAALS = 52925.5217 EELEC = -485957.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 231500.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318136.9903 EKtot = 78222.8797 EPtot = -396359.8699 BOND = 1395.8698 ANGLE = 3671.2110 DIHED = 5427.3637 1-4 NB = 1795.8440 1-4 EEL = 24348.6834 VDWAALS = 52315.1719 EELEC = -485314.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 231501.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318135.9834 EKtot = 78278.8673 EPtot = -396414.8506 BOND = 1388.3439 ANGLE = 3650.1604 DIHED = 5371.5822 1-4 NB = 1801.9645 1-4 EEL = 24317.8229 VDWAALS = 52650.3266 EELEC = -485595.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 231502.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318134.6276 EKtot = 78174.5523 EPtot = -396309.1799 BOND = 1418.3537 ANGLE = 3714.5973 DIHED = 5398.4044 1-4 NB = 1779.8286 1-4 EEL = 24371.0374 VDWAALS = 52338.6430 EELEC = -485330.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 231503.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318135.1942 EKtot = 78035.0137 EPtot = -396170.2080 BOND = 1434.5089 ANGLE = 3742.2038 DIHED = 5409.5810 1-4 NB = 1754.9704 1-4 EEL = 24352.3028 VDWAALS = 52236.8065 EELEC = -485100.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 231504.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318136.6658 EKtot = 78235.4085 EPtot = -396372.0743 BOND = 1394.9293 ANGLE = 3732.0698 DIHED = 5404.1229 1-4 NB = 1780.8693 1-4 EEL = 24361.2185 VDWAALS = 52644.0306 EELEC = -485689.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 231505.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318135.8772 EKtot = 78272.2556 EPtot = -396408.1328 BOND = 1410.7371 ANGLE = 3639.6508 DIHED = 5372.5668 1-4 NB = 1814.8252 1-4 EEL = 24426.9816 VDWAALS = 52754.4027 EELEC = -485827.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 231506.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318135.6386 EKtot = 78252.6513 EPtot = -396388.2899 BOND = 1402.4245 ANGLE = 3664.5952 DIHED = 5371.0655 1-4 NB = 1790.0412 1-4 EEL = 24328.7306 VDWAALS = 52364.8706 EELEC = -485310.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 231507.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318136.3583 EKtot = 78438.7470 EPtot = -396575.1052 BOND = 1406.0911 ANGLE = 3658.9141 DIHED = 5393.6466 1-4 NB = 1784.6784 1-4 EEL = 24286.3799 VDWAALS = 52660.6944 EELEC = -485765.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 231508.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318136.4002 EKtot = 77996.3729 EPtot = -396132.7731 BOND = 1406.4384 ANGLE = 3670.8990 DIHED = 5411.4018 1-4 NB = 1801.6456 1-4 EEL = 24337.8694 VDWAALS = 53127.4355 EELEC = -485888.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 231509.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318136.2022 EKtot = 77951.0668 EPtot = -396087.2690 BOND = 1340.8218 ANGLE = 3750.7888 DIHED = 5349.8248 1-4 NB = 1806.6805 1-4 EEL = 24357.1626 VDWAALS = 52182.4979 EELEC = -484875.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 231510.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318135.4332 EKtot = 77926.9248 EPtot = -396062.3580 BOND = 1377.6784 ANGLE = 3770.5863 DIHED = 5364.0052 1-4 NB = 1794.2834 1-4 EEL = 24375.9298 VDWAALS = 52104.5192 EELEC = -484849.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 231511.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318135.7393 EKtot = 78191.1839 EPtot = -396326.9231 BOND = 1401.9694 ANGLE = 3588.8042 DIHED = 5384.5930 1-4 NB = 1813.8532 1-4 EEL = 24414.5273 VDWAALS = 52076.4741 EELEC = -485007.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 231512.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.6870 EKtot = 78255.9776 EPtot = -396391.6646 BOND = 1364.9188 ANGLE = 3717.8119 DIHED = 5403.5527 1-4 NB = 1806.2859 1-4 EEL = 24252.4342 VDWAALS = 52620.3380 EELEC = -485557.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 231513.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318135.4255 EKtot = 77923.0783 EPtot = -396058.5038 BOND = 1400.8215 ANGLE = 3661.0117 DIHED = 5375.7199 1-4 NB = 1815.0473 1-4 EEL = 24354.8540 VDWAALS = 52390.5539 EELEC = -485056.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 231514.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318135.3599 EKtot = 77941.9356 EPtot = -396077.2954 BOND = 1436.1901 ANGLE = 3695.9028 DIHED = 5374.0392 1-4 NB = 1791.5689 1-4 EEL = 24283.9228 VDWAALS = 52591.7804 EELEC = -485250.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 231515.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318135.3288 EKtot = 77867.4825 EPtot = -396002.8113 BOND = 1377.4858 ANGLE = 3682.0420 DIHED = 5359.4937 1-4 NB = 1753.1695 1-4 EEL = 24334.6212 VDWAALS = 51948.0791 EELEC = -484457.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 231516.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318134.4213 EKtot = 77994.3036 EPtot = -396128.7248 BOND = 1421.4818 ANGLE = 3683.5582 DIHED = 5357.8390 1-4 NB = 1778.0681 1-4 EEL = 24271.7485 VDWAALS = 52819.5466 EELEC = -485460.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 231517.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318135.8659 EKtot = 78068.4344 EPtot = -396204.3003 BOND = 1334.3814 ANGLE = 3712.9284 DIHED = 5356.8600 1-4 NB = 1797.8243 1-4 EEL = 24341.7486 VDWAALS = 51962.2053 EELEC = -484710.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 231518.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318135.4245 EKtot = 77866.4025 EPtot = -396001.8270 BOND = 1406.0140 ANGLE = 3717.4133 DIHED = 5347.3472 1-4 NB = 1818.4651 1-4 EEL = 24345.6882 VDWAALS = 52112.4464 EELEC = -484749.2012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 231519.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318135.8332 EKtot = 77983.9029 EPtot = -396119.7362 BOND = 1327.8828 ANGLE = 3757.5080 DIHED = 5409.1071 1-4 NB = 1770.5505 1-4 EEL = 24275.3135 VDWAALS = 51789.8127 EELEC = -484449.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 231520.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318135.0331 EKtot = 78053.4873 EPtot = -396188.5204 BOND = 1407.2720 ANGLE = 3685.9837 DIHED = 5372.9450 1-4 NB = 1786.3772 1-4 EEL = 24311.0057 VDWAALS = 52500.9207 EELEC = -485253.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 231521.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318136.0221 EKtot = 78042.4791 EPtot = -396178.5011 BOND = 1364.5547 ANGLE = 3725.7367 DIHED = 5439.0353 1-4 NB = 1787.3628 1-4 EEL = 24311.5049 VDWAALS = 52123.0868 EELEC = -484929.7823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 231522.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318136.0984 EKtot = 78149.0801 EPtot = -396285.1785 BOND = 1382.0522 ANGLE = 3690.8247 DIHED = 5377.3540 1-4 NB = 1799.0900 1-4 EEL = 24384.0130 VDWAALS = 52330.7943 EELEC = -485249.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 231523.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318135.6652 EKtot = 78135.9250 EPtot = -396271.5901 BOND = 1435.1420 ANGLE = 3638.1163 DIHED = 5376.0195 1-4 NB = 1763.4461 1-4 EEL = 24280.9181 VDWAALS = 52378.3291 EELEC = -485143.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 231524.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318136.2420 EKtot = 78072.3683 EPtot = -396208.6103 BOND = 1378.7090 ANGLE = 3723.1612 DIHED = 5366.4589 1-4 NB = 1814.8834 1-4 EEL = 24325.4006 VDWAALS = 51963.5106 EELEC = -484780.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 231525.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318136.6931 EKtot = 78303.5485 EPtot = -396440.2416 BOND = 1392.1776 ANGLE = 3704.7147 DIHED = 5385.4616 1-4 NB = 1780.2497 1-4 EEL = 24300.2744 VDWAALS = 52727.9546 EELEC = -485731.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 231526.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318135.3686 EKtot = 77731.7143 EPtot = -395867.0828 BOND = 1412.5837 ANGLE = 3792.6121 DIHED = 5368.8564 1-4 NB = 1787.4448 1-4 EEL = 24348.2075 VDWAALS = 52119.3000 EELEC = -484696.0873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 231527.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318136.5768 EKtot = 78252.9830 EPtot = -396389.5598 BOND = 1435.3209 ANGLE = 3693.7393 DIHED = 5410.2025 1-4 NB = 1793.3723 1-4 EEL = 24368.2687 VDWAALS = 51819.4111 EELEC = -484909.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 231528.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318136.4440 EKtot = 78026.4891 EPtot = -396162.9331 BOND = 1370.5298 ANGLE = 3724.4781 DIHED = 5363.7614 1-4 NB = 1826.1776 1-4 EEL = 24419.7493 VDWAALS = 53038.0585 EELEC = -485905.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 231529.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318136.3106 EKtot = 78225.8041 EPtot = -396362.1147 BOND = 1402.6387 ANGLE = 3709.1484 DIHED = 5416.7322 1-4 NB = 1780.7244 1-4 EEL = 24321.1272 VDWAALS = 52288.5065 EELEC = -485280.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 231530.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318136.0996 EKtot = 78109.7811 EPtot = -396245.8808 BOND = 1418.6656 ANGLE = 3696.8072 DIHED = 5401.8367 1-4 NB = 1785.3428 1-4 EEL = 24386.9035 VDWAALS = 52366.7683 EELEC = -485302.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 231531.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318137.6056 EKtot = 78209.5665 EPtot = -396347.1721 BOND = 1367.2093 ANGLE = 3737.2011 DIHED = 5412.9339 1-4 NB = 1832.8647 1-4 EEL = 24306.0547 VDWAALS = 52478.3543 EELEC = -485481.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 231532.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318135.6791 EKtot = 78394.7840 EPtot = -396530.4631 BOND = 1379.3621 ANGLE = 3711.7626 DIHED = 5396.9650 1-4 NB = 1831.9619 1-4 EEL = 24357.7689 VDWAALS = 52542.3305 EELEC = -485750.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 231533.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318135.9798 EKtot = 77861.4005 EPtot = -395997.3803 BOND = 1408.4716 ANGLE = 3704.8223 DIHED = 5362.4435 1-4 NB = 1805.7846 1-4 EEL = 24324.8327 VDWAALS = 51665.1668 EELEC = -484268.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 231534.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318136.2541 EKtot = 77898.2100 EPtot = -396034.4641 BOND = 1435.1615 ANGLE = 3756.4474 DIHED = 5361.8161 1-4 NB = 1797.7116 1-4 EEL = 24342.5635 VDWAALS = 52039.1650 EELEC = -484767.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 231535.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318135.9106 EKtot = 78146.5103 EPtot = -396282.4209 BOND = 1367.7755 ANGLE = 3754.0609 DIHED = 5366.5908 1-4 NB = 1796.8774 1-4 EEL = 24286.2732 VDWAALS = 52617.6381 EELEC = -485471.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 231536.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318135.8945 EKtot = 77811.9806 EPtot = -395947.8751 BOND = 1439.9098 ANGLE = 3636.9309 DIHED = 5394.4265 1-4 NB = 1813.1065 1-4 EEL = 24375.0971 VDWAALS = 52393.9732 EELEC = -485001.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 231537.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318137.1203 EKtot = 78017.2980 EPtot = -396154.4183 BOND = 1430.8199 ANGLE = 3688.3268 DIHED = 5397.6768 1-4 NB = 1792.7343 1-4 EEL = 24279.7925 VDWAALS = 52496.1925 EELEC = -485239.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 231538.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318135.6179 EKtot = 77799.7802 EPtot = -395935.3981 BOND = 1379.3878 ANGLE = 3745.1461 DIHED = 5395.7380 1-4 NB = 1795.8241 1-4 EEL = 24318.5504 VDWAALS = 51942.5919 EELEC = -484512.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 231539.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318136.3888 EKtot = 78154.7998 EPtot = -396291.1886 BOND = 1363.8453 ANGLE = 3723.3947 DIHED = 5375.0193 1-4 NB = 1799.2936 1-4 EEL = 24363.3099 VDWAALS = 52477.5142 EELEC = -485393.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 231540.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318135.4573 EKtot = 78072.5236 EPtot = -396207.9809 BOND = 1397.5211 ANGLE = 3781.2875 DIHED = 5397.6035 1-4 NB = 1808.0403 1-4 EEL = 24376.9562 VDWAALS = 52275.5890 EELEC = -485244.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 231541.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318136.7044 EKtot = 78388.2315 EPtot = -396524.9359 BOND = 1421.8151 ANGLE = 3685.3722 DIHED = 5406.2043 1-4 NB = 1781.1387 1-4 EEL = 24324.4658 VDWAALS = 52789.7878 EELEC = -485933.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 231542.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318136.9242 EKtot = 78308.3387 EPtot = -396445.2629 BOND = 1381.4289 ANGLE = 3696.0624 DIHED = 5430.6626 1-4 NB = 1802.6112 1-4 EEL = 24363.2786 VDWAALS = 52489.2886 EELEC = -485608.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 231543.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318134.9184 EKtot = 77881.6479 EPtot = -396016.5663 BOND = 1408.3600 ANGLE = 3718.1558 DIHED = 5424.4257 1-4 NB = 1806.0379 1-4 EEL = 24358.2363 VDWAALS = 53035.1555 EELEC = -485766.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 231544.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318134.8114 EKtot = 77999.9125 EPtot = -396134.7239 BOND = 1426.0788 ANGLE = 3832.4470 DIHED = 5414.4494 1-4 NB = 1784.7294 1-4 EEL = 24331.0442 VDWAALS = 52558.0520 EELEC = -485481.5248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 231545.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318136.1273 EKtot = 78041.1741 EPtot = -396177.3014 BOND = 1426.4607 ANGLE = 3749.8197 DIHED = 5418.3688 1-4 NB = 1782.1499 1-4 EEL = 24335.3111 VDWAALS = 52290.2826 EELEC = -485179.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 231546.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318135.9743 EKtot = 78087.7298 EPtot = -396223.7040 BOND = 1439.3506 ANGLE = 3722.9584 DIHED = 5450.8125 1-4 NB = 1783.0138 1-4 EEL = 24286.2490 VDWAALS = 52550.1268 EELEC = -485456.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 231547.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318137.7299 EKtot = 78120.1440 EPtot = -396257.8739 BOND = 1412.7096 ANGLE = 3712.0105 DIHED = 5398.4452 1-4 NB = 1787.4147 1-4 EEL = 24348.9753 VDWAALS = 52098.8782 EELEC = -485016.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 231548.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318136.1704 EKtot = 78313.7309 EPtot = -396449.9013 BOND = 1435.2634 ANGLE = 3756.6244 DIHED = 5366.4726 1-4 NB = 1764.7906 1-4 EEL = 24349.8891 VDWAALS = 52613.2206 EELEC = -485736.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 231549.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318134.9098 EKtot = 78088.9475 EPtot = -396223.8573 BOND = 1434.0612 ANGLE = 3768.4330 DIHED = 5438.7735 1-4 NB = 1775.4450 1-4 EEL = 24338.0416 VDWAALS = 52379.9506 EELEC = -485358.5621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 231550.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318135.5065 EKtot = 78116.1744 EPtot = -396251.6809 BOND = 1392.5379 ANGLE = 3736.3950 DIHED = 5397.0952 1-4 NB = 1750.3736 1-4 EEL = 24322.3693 VDWAALS = 52033.0080 EELEC = -484883.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 231551.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318135.3318 EKtot = 78198.4201 EPtot = -396333.7519 BOND = 1377.0114 ANGLE = 3762.1687 DIHED = 5401.7942 1-4 NB = 1797.4306 1-4 EEL = 24382.9503 VDWAALS = 52098.3612 EELEC = -485153.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 231552.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318134.4650 EKtot = 77745.5352 EPtot = -395880.0001 BOND = 1403.5579 ANGLE = 3690.4772 DIHED = 5412.5161 1-4 NB = 1803.2411 1-4 EEL = 24301.5279 VDWAALS = 52409.3599 EELEC = -484900.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 231553.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318137.2258 EKtot = 78431.3720 EPtot = -396568.5978 BOND = 1364.5706 ANGLE = 3678.4630 DIHED = 5434.2308 1-4 NB = 1780.6196 1-4 EEL = 24327.5902 VDWAALS = 52321.9533 EELEC = -485476.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 231554.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318136.1094 EKtot = 78073.0678 EPtot = -396209.1772 BOND = 1293.9793 ANGLE = 3736.4689 DIHED = 5389.2297 1-4 NB = 1806.9014 1-4 EEL = 24440.9746 VDWAALS = 52679.0868 EELEC = -485555.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 231555.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318134.9281 EKtot = 77836.8260 EPtot = -395971.7540 BOND = 1342.6816 ANGLE = 3775.8013 DIHED = 5411.0420 1-4 NB = 1804.9221 1-4 EEL = 24325.9635 VDWAALS = 51950.4980 EELEC = -484582.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 231556.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318136.6365 EKtot = 78140.4110 EPtot = -396277.0475 BOND = 1385.4440 ANGLE = 3679.8865 DIHED = 5390.4235 1-4 NB = 1767.1330 1-4 EEL = 24370.6943 VDWAALS = 52874.8312 EELEC = -485745.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 231557.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318134.2926 EKtot = 77931.6175 EPtot = -396065.9101 BOND = 1387.6362 ANGLE = 3765.1848 DIHED = 5408.8573 1-4 NB = 1787.7356 1-4 EEL = 24300.3275 VDWAALS = 52190.9835 EELEC = -484906.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 231558.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318137.6141 EKtot = 78402.4588 EPtot = -396540.0729 BOND = 1372.4138 ANGLE = 3651.7205 DIHED = 5381.6161 1-4 NB = 1823.1460 1-4 EEL = 24317.2637 VDWAALS = 52548.1259 EELEC = -485634.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 231559.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318136.1138 EKtot = 78002.6594 EPtot = -396138.7732 BOND = 1382.6847 ANGLE = 3631.8727 DIHED = 5386.7231 1-4 NB = 1786.9632 1-4 EEL = 24302.3187 VDWAALS = 52414.2602 EELEC = -485043.5958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 231560.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318133.3363 EKtot = 77804.7314 EPtot = -395938.0678 BOND = 1383.0621 ANGLE = 3716.6225 DIHED = 5407.3379 1-4 NB = 1766.3858 1-4 EEL = 24332.8963 VDWAALS = 52386.3766 EELEC = -484930.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 231561.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318135.4261 EKtot = 78032.9210 EPtot = -396168.3470 BOND = 1384.3883 ANGLE = 3644.6834 DIHED = 5450.4973 1-4 NB = 1782.7536 1-4 EEL = 24336.0843 VDWAALS = 52475.5303 EELEC = -485242.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 231562.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318136.8903 EKtot = 78372.6351 EPtot = -396509.5254 BOND = 1362.4398 ANGLE = 3626.9707 DIHED = 5401.6981 1-4 NB = 1762.5422 1-4 EEL = 24338.8403 VDWAALS = 53120.9734 EELEC = -486122.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 231563.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318136.0992 EKtot = 77776.8504 EPtot = -395912.9496 BOND = 1428.1309 ANGLE = 3667.3721 DIHED = 5386.8806 1-4 NB = 1763.2501 1-4 EEL = 24328.3451 VDWAALS = 52417.9259 EELEC = -484904.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 231564.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318136.7704 EKtot = 78251.6238 EPtot = -396388.3942 BOND = 1370.3228 ANGLE = 3685.7736 DIHED = 5379.6659 1-4 NB = 1818.4899 1-4 EEL = 24326.9081 VDWAALS = 52014.0574 EELEC = -484983.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 231565.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318137.9552 EKtot = 78264.9023 EPtot = -396402.8575 BOND = 1344.3794 ANGLE = 3751.7720 DIHED = 5366.6429 1-4 NB = 1804.1161 1-4 EEL = 24377.5605 VDWAALS = 52566.3695 EELEC = -485613.6980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 231566.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318135.9187 EKtot = 78016.8365 EPtot = -396152.7552 BOND = 1370.3748 ANGLE = 3792.1584 DIHED = 5394.6191 1-4 NB = 1803.0530 1-4 EEL = 24328.3617 VDWAALS = 52422.5633 EELEC = -485263.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 231567.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318136.5988 EKtot = 77931.2309 EPtot = -396067.8297 BOND = 1411.5272 ANGLE = 3713.7895 DIHED = 5412.8159 1-4 NB = 1790.2592 1-4 EEL = 24361.3014 VDWAALS = 52377.7453 EELEC = -485135.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 231568.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318135.4949 EKtot = 78361.9438 EPtot = -396497.4387 BOND = 1411.9727 ANGLE = 3680.1466 DIHED = 5359.1228 1-4 NB = 1774.4254 1-4 EEL = 24330.5050 VDWAALS = 52682.4673 EELEC = -485736.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 231569.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318134.9067 EKtot = 77769.5021 EPtot = -395904.4088 BOND = 1400.1034 ANGLE = 3678.6161 DIHED = 5360.1797 1-4 NB = 1799.7443 1-4 EEL = 24466.7996 VDWAALS = 52343.9983 EELEC = -484953.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 231570.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318136.4564 EKtot = 77891.1090 EPtot = -396027.5654 BOND = 1374.7712 ANGLE = 3679.2076 DIHED = 5371.3507 1-4 NB = 1780.9215 1-4 EEL = 24408.3315 VDWAALS = 52188.4271 EELEC = -484830.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 231571.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318136.8540 EKtot = 77932.6477 EPtot = -396069.5017 BOND = 1380.7121 ANGLE = 3715.9903 DIHED = 5332.3899 1-4 NB = 1775.7797 1-4 EEL = 24357.3746 VDWAALS = 52104.0931 EELEC = -484735.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 231572.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318136.6729 EKtot = 78254.2510 EPtot = -396390.9239 BOND = 1413.1310 ANGLE = 3730.4621 DIHED = 5396.2586 1-4 NB = 1751.2396 1-4 EEL = 24369.9578 VDWAALS = 51944.6326 EELEC = -484996.6056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 231573.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318137.1438 EKtot = 78067.9842 EPtot = -396205.1280 BOND = 1381.0514 ANGLE = 3741.3341 DIHED = 5362.4974 1-4 NB = 1765.8003 1-4 EEL = 24397.3753 VDWAALS = 52308.6612 EELEC = -485161.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 231574.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318135.6761 EKtot = 78151.3022 EPtot = -396286.9783 BOND = 1391.7359 ANGLE = 3765.5908 DIHED = 5420.5491 1-4 NB = 1791.3236 1-4 EEL = 24393.4342 VDWAALS = 52403.9682 EELEC = -485453.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 231575.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318134.7627 EKtot = 78274.4613 EPtot = -396409.2240 BOND = 1385.7603 ANGLE = 3774.9349 DIHED = 5397.4452 1-4 NB = 1767.1130 1-4 EEL = 24361.2205 VDWAALS = 52363.4518 EELEC = -485459.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 231576.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318136.1065 EKtot = 78377.2630 EPtot = -396513.3695 BOND = 1427.7395 ANGLE = 3688.9982 DIHED = 5361.4958 1-4 NB = 1799.9773 1-4 EEL = 24382.9305 VDWAALS = 52794.0185 EELEC = -485968.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 231577.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318136.3019 EKtot = 78186.3040 EPtot = -396322.6059 BOND = 1361.8616 ANGLE = 3766.4700 DIHED = 5373.5701 1-4 NB = 1794.9385 1-4 EEL = 24329.5066 VDWAALS = 52567.3177 EELEC = -485516.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 231578.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318137.2383 EKtot = 78307.8531 EPtot = -396445.0914 BOND = 1364.6530 ANGLE = 3779.6263 DIHED = 5412.5010 1-4 NB = 1795.8671 1-4 EEL = 24401.4990 VDWAALS = 52268.0450 EELEC = -485467.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 231579.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318134.4111 EKtot = 78440.3408 EPtot = -396574.7519 BOND = 1388.3692 ANGLE = 3766.6003 DIHED = 5427.3223 1-4 NB = 1787.6644 1-4 EEL = 24329.1110 VDWAALS = 52505.7258 EELEC = -485779.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 231580.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318135.9911 EKtot = 77963.0228 EPtot = -396099.0139 BOND = 1381.2585 ANGLE = 3778.5448 DIHED = 5418.9919 1-4 NB = 1795.3779 1-4 EEL = 24393.1584 VDWAALS = 52426.4179 EELEC = -485292.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 231581.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318137.3878 EKtot = 78432.2242 EPtot = -396569.6120 BOND = 1440.5295 ANGLE = 3736.5845 DIHED = 5409.6193 1-4 NB = 1807.9699 1-4 EEL = 24351.1600 VDWAALS = 52352.2303 EELEC = -485667.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 231582.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318134.7763 EKtot = 77956.2931 EPtot = -396091.0694 BOND = 1415.1580 ANGLE = 3784.1196 DIHED = 5431.4888 1-4 NB = 1789.0835 1-4 EEL = 24357.5048 VDWAALS = 52072.8486 EELEC = -484941.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 231583.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318136.0116 EKtot = 78235.1521 EPtot = -396371.1637 BOND = 1413.0227 ANGLE = 3721.9352 DIHED = 5415.8850 1-4 NB = 1793.0236 1-4 EEL = 24430.6914 VDWAALS = 52352.9787 EELEC = -485498.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 231584.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318134.8680 EKtot = 78103.8364 EPtot = -396238.7044 BOND = 1396.1872 ANGLE = 3817.6707 DIHED = 5350.6742 1-4 NB = 1800.8080 1-4 EEL = 24360.7709 VDWAALS = 52487.1707 EELEC = -485451.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 231585.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318135.6068 EKtot = 78296.8355 EPtot = -396432.4423 BOND = 1354.2550 ANGLE = 3689.7291 DIHED = 5405.1838 1-4 NB = 1827.2825 1-4 EEL = 24430.8290 VDWAALS = 52451.8585 EELEC = -485591.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9980E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 231586.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318135.5197 EKtot = 78052.6616 EPtot = -396188.1813 BOND = 1367.4859 ANGLE = 3747.0031 DIHED = 5401.0156 1-4 NB = 1793.8737 1-4 EEL = 24403.8957 VDWAALS = 52592.0085 EELEC = -485493.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 231587.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318135.3671 EKtot = 78121.2949 EPtot = -396256.6621 BOND = 1414.7276 ANGLE = 3691.7839 DIHED = 5324.9419 1-4 NB = 1781.6074 1-4 EEL = 24417.4780 VDWAALS = 52259.3725 EELEC = -485146.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 231588.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318134.6962 EKtot = 78109.6471 EPtot = -396244.3433 BOND = 1362.0548 ANGLE = 3625.1697 DIHED = 5428.3158 1-4 NB = 1801.4299 1-4 EEL = 24457.2157 VDWAALS = 52254.3293 EELEC = -485172.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 231589.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318136.4441 EKtot = 78109.9982 EPtot = -396246.4423 BOND = 1410.0262 ANGLE = 3703.0950 DIHED = 5387.8633 1-4 NB = 1805.2174 1-4 EEL = 24416.5405 VDWAALS = 52051.0977 EELEC = -485020.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 231590.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318136.3655 EKtot = 78241.0994 EPtot = -396377.4649 BOND = 1413.9212 ANGLE = 3589.4675 DIHED = 5392.1194 1-4 NB = 1776.3188 1-4 EEL = 24383.7665 VDWAALS = 52764.3580 EELEC = -485697.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 231591.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318134.8410 EKtot = 78280.4829 EPtot = -396415.3239 BOND = 1375.0983 ANGLE = 3718.9392 DIHED = 5382.6195 1-4 NB = 1750.7275 1-4 EEL = 24359.4488 VDWAALS = 52139.3548 EELEC = -485141.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 231592.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318135.1672 EKtot = 78267.2412 EPtot = -396402.4084 BOND = 1377.0360 ANGLE = 3713.8799 DIHED = 5361.8213 1-4 NB = 1788.4084 1-4 EEL = 24367.5405 VDWAALS = 52380.1035 EELEC = -485391.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 231593.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318135.3853 EKtot = 77959.7306 EPtot = -396095.1159 BOND = 1390.7833 ANGLE = 3623.1219 DIHED = 5401.3061 1-4 NB = 1787.1270 1-4 EEL = 24366.1114 VDWAALS = 52171.8736 EELEC = -484835.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 231594.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318134.4041 EKtot = 78039.1468 EPtot = -396173.5510 BOND = 1401.0866 ANGLE = 3652.2948 DIHED = 5390.1469 1-4 NB = 1785.3384 1-4 EEL = 24328.0758 VDWAALS = 52392.5979 EELEC = -485123.0913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7928E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 231595.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318135.1788 EKtot = 78189.9948 EPtot = -396325.1736 BOND = 1310.2971 ANGLE = 3674.5461 DIHED = 5387.2026 1-4 NB = 1794.7020 1-4 EEL = 24365.4882 VDWAALS = 52076.9346 EELEC = -484934.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 231596.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318136.6606 EKtot = 78215.7694 EPtot = -396352.4299 BOND = 1398.3944 ANGLE = 3598.8202 DIHED = 5371.5175 1-4 NB = 1798.5315 1-4 EEL = 24385.6728 VDWAALS = 53024.2810 EELEC = -485929.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 231597.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318135.7493 EKtot = 78037.1286 EPtot = -396172.8780 BOND = 1397.0561 ANGLE = 3696.1015 DIHED = 5422.1841 1-4 NB = 1772.3079 1-4 EEL = 24352.1003 VDWAALS = 52601.8298 EELEC = -485414.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 231598.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318135.9381 EKtot = 78242.9532 EPtot = -396378.8914 BOND = 1423.8026 ANGLE = 3591.3145 DIHED = 5368.9283 1-4 NB = 1796.1968 1-4 EEL = 24376.0516 VDWAALS = 52440.6678 EELEC = -485375.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 231599.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318135.0440 EKtot = 78155.8089 EPtot = -396290.8529 BOND = 1403.6401 ANGLE = 3671.1535 DIHED = 5384.2134 1-4 NB = 1744.0643 1-4 EEL = 24394.4853 VDWAALS = 53113.7171 EELEC = -486002.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 231600.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318136.6763 EKtot = 78120.6188 EPtot = -396257.2951 BOND = 1362.7338 ANGLE = 3648.3230 DIHED = 5407.9909 1-4 NB = 1815.5241 1-4 EEL = 24462.6687 VDWAALS = 52930.2384 EELEC = -485884.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 231601.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318136.9567 EKtot = 78080.3889 EPtot = -396217.3456 BOND = 1398.3180 ANGLE = 3723.5497 DIHED = 5363.6257 1-4 NB = 1789.6836 1-4 EEL = 24400.7317 VDWAALS = 52358.3216 EELEC = -485251.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8981E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 231602.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318134.8364 EKtot = 77886.6764 EPtot = -396021.5127 BOND = 1360.8801 ANGLE = 3777.6322 DIHED = 5420.1717 1-4 NB = 1784.0736 1-4 EEL = 24393.2905 VDWAALS = 52549.1403 EELEC = -485306.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 231603.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318134.5138 EKtot = 78047.0301 EPtot = -396181.5440 BOND = 1399.1577 ANGLE = 3686.0561 DIHED = 5387.6482 1-4 NB = 1789.0309 1-4 EEL = 24407.8119 VDWAALS = 52721.2371 EELEC = -485572.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 231604.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318135.5173 EKtot = 77840.3112 EPtot = -395975.8285 BOND = 1378.2156 ANGLE = 3713.9487 DIHED = 5378.7761 1-4 NB = 1792.3241 1-4 EEL = 24379.4007 VDWAALS = 52581.7860 EELEC = -485200.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 231605.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318135.7062 EKtot = 77911.8054 EPtot = -396047.5116 BOND = 1368.6414 ANGLE = 3710.4896 DIHED = 5380.7496 1-4 NB = 1814.5182 1-4 EEL = 24385.9249 VDWAALS = 52456.5508 EELEC = -485164.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 231606.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318134.4567 EKtot = 78046.3087 EPtot = -396180.7655 BOND = 1420.0271 ANGLE = 3641.4744 DIHED = 5410.5225 1-4 NB = 1778.3787 1-4 EEL = 24350.1188 VDWAALS = 52352.4897 EELEC = -485133.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 231607.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318136.0511 EKtot = 78196.3097 EPtot = -396332.3609 BOND = 1369.3346 ANGLE = 3679.0285 DIHED = 5375.4921 1-4 NB = 1796.1072 1-4 EEL = 24451.7480 VDWAALS = 52313.6759 EELEC = -485317.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 231608.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318136.1620 EKtot = 78280.0842 EPtot = -396416.2462 BOND = 1439.0471 ANGLE = 3665.4838 DIHED = 5370.4173 1-4 NB = 1780.2244 1-4 EEL = 24379.7625 VDWAALS = 52080.7790 EELEC = -485131.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 231609.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318136.8797 EKtot = 78186.0333 EPtot = -396322.9130 BOND = 1388.3324 ANGLE = 3713.9189 DIHED = 5356.0464 1-4 NB = 1797.1911 1-4 EEL = 24392.3082 VDWAALS = 52465.4121 EELEC = -485436.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 231610.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318135.1030 EKtot = 78001.2732 EPtot = -396136.3762 BOND = 1393.9517 ANGLE = 3694.4570 DIHED = 5435.6682 1-4 NB = 1832.6340 1-4 EEL = 24398.6223 VDWAALS = 52080.8672 EELEC = -484972.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 231611.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318134.6753 EKtot = 78107.5956 EPtot = -396242.2709 BOND = 1333.3520 ANGLE = 3764.5821 DIHED = 5402.2694 1-4 NB = 1824.7435 1-4 EEL = 24382.7644 VDWAALS = 52412.9817 EELEC = -485362.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 231612.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318137.7769 EKtot = 78366.2443 EPtot = -396504.0212 BOND = 1356.7917 ANGLE = 3665.7906 DIHED = 5383.9616 1-4 NB = 1790.3045 1-4 EEL = 24427.2093 VDWAALS = 52884.6709 EELEC = -486012.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 231613.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318137.2414 EKtot = 78245.0625 EPtot = -396382.3039 BOND = 1343.2070 ANGLE = 3735.0540 DIHED = 5372.9573 1-4 NB = 1796.0275 1-4 EEL = 24394.9728 VDWAALS = 52399.7298 EELEC = -485424.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 231614.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318135.5964 EKtot = 78144.5293 EPtot = -396280.1258 BOND = 1385.0843 ANGLE = 3749.3025 DIHED = 5378.8294 1-4 NB = 1766.0184 1-4 EEL = 24327.1216 VDWAALS = 52571.2961 EELEC = -485457.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 231615.000 TEMP(K) = 299.54 PRESS = 0.0 Etot = -318133.5649 EKtot = 77577.9119 EPtot = -395711.4769 BOND = 1393.3808 ANGLE = 3749.5790 DIHED = 5413.9212 1-4 NB = 1776.6266 1-4 EEL = 24361.3021 VDWAALS = 52374.6878 EELEC = -484780.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 231616.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318133.9438 EKtot = 78115.3356 EPtot = -396249.2794 BOND = 1365.9679 ANGLE = 3686.6854 DIHED = 5348.3914 1-4 NB = 1786.7695 1-4 EEL = 24464.8707 VDWAALS = 52358.3018 EELEC = -485260.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 231617.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318134.1780 EKtot = 77994.9872 EPtot = -396129.1652 BOND = 1352.5045 ANGLE = 3751.0975 DIHED = 5388.1017 1-4 NB = 1808.6095 1-4 EEL = 24367.0582 VDWAALS = 52750.3410 EELEC = -485546.8776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 231618.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.0133 EKtot = 78255.4874 EPtot = -396390.5006 BOND = 1410.0631 ANGLE = 3733.5626 DIHED = 5384.1178 1-4 NB = 1806.1114 1-4 EEL = 24419.0676 VDWAALS = 51988.4428 EELEC = -485131.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 231619.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318135.1403 EKtot = 78346.8117 EPtot = -396481.9520 BOND = 1394.0190 ANGLE = 3725.4300 DIHED = 5383.3436 1-4 NB = 1763.6326 1-4 EEL = 24378.1928 VDWAALS = 52760.1671 EELEC = -485886.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 231620.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318136.1500 EKtot = 78030.8536 EPtot = -396167.0036 BOND = 1385.2572 ANGLE = 3745.4540 DIHED = 5407.5097 1-4 NB = 1779.6357 1-4 EEL = 24364.9564 VDWAALS = 52424.7280 EELEC = -485274.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 231621.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318135.6768 EKtot = 78098.3622 EPtot = -396234.0391 BOND = 1403.3966 ANGLE = 3702.1041 DIHED = 5409.3566 1-4 NB = 1783.9408 1-4 EEL = 24360.5820 VDWAALS = 52761.1585 EELEC = -485654.5777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 231622.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318135.4647 EKtot = 78533.2274 EPtot = -396668.6921 BOND = 1396.7968 ANGLE = 3751.9649 DIHED = 5351.5843 1-4 NB = 1775.8369 1-4 EEL = 24330.8184 VDWAALS = 52600.8219 EELEC = -485876.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 231623.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318136.3485 EKtot = 78148.0971 EPtot = -396284.4456 BOND = 1399.6146 ANGLE = 3713.9706 DIHED = 5393.6007 1-4 NB = 1785.2472 1-4 EEL = 24388.3062 VDWAALS = 52526.5757 EELEC = -485491.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 231624.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318134.6026 EKtot = 78178.8539 EPtot = -396313.4565 BOND = 1449.3106 ANGLE = 3699.4111 DIHED = 5417.4845 1-4 NB = 1789.9621 1-4 EEL = 24378.5020 VDWAALS = 52000.5195 EELEC = -485048.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 231625.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318135.1111 EKtot = 77934.0068 EPtot = -396069.1179 BOND = 1387.8642 ANGLE = 3684.1166 DIHED = 5399.8325 1-4 NB = 1774.4670 1-4 EEL = 24356.8320 VDWAALS = 52347.9765 EELEC = -485020.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 231626.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318134.8803 EKtot = 78445.1607 EPtot = -396580.0411 BOND = 1373.7005 ANGLE = 3804.6093 DIHED = 5359.7965 1-4 NB = 1780.2913 1-4 EEL = 24371.3889 VDWAALS = 52817.4909 EELEC = -486087.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 231627.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318135.4128 EKtot = 78006.6225 EPtot = -396142.0354 BOND = 1377.7499 ANGLE = 3737.4637 DIHED = 5398.2009 1-4 NB = 1809.0040 1-4 EEL = 24390.4104 VDWAALS = 52724.3875 EELEC = -485579.2519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 231628.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318135.1945 EKtot = 78172.6374 EPtot = -396307.8319 BOND = 1399.1050 ANGLE = 3811.3831 DIHED = 5372.3748 1-4 NB = 1774.8308 1-4 EEL = 24348.7851 VDWAALS = 52881.9647 EELEC = -485896.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 231629.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318135.5090 EKtot = 77948.4960 EPtot = -396084.0050 BOND = 1353.6495 ANGLE = 3776.8493 DIHED = 5363.4288 1-4 NB = 1781.1894 1-4 EEL = 24382.5506 VDWAALS = 52445.9899 EELEC = -485187.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 231630.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318135.9938 EKtot = 77948.3835 EPtot = -396084.3773 BOND = 1381.3853 ANGLE = 3661.0858 DIHED = 5417.2749 1-4 NB = 1769.7441 1-4 EEL = 24312.1679 VDWAALS = 53409.5733 EELEC = -486035.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 231631.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318135.8483 EKtot = 78292.9870 EPtot = -396428.8353 BOND = 1384.5196 ANGLE = 3830.2555 DIHED = 5445.8748 1-4 NB = 1752.8019 1-4 EEL = 24341.2351 VDWAALS = 52690.1915 EELEC = -485873.7136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 231632.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318134.1229 EKtot = 78339.1940 EPtot = -396473.3169 BOND = 1395.1614 ANGLE = 3765.4422 DIHED = 5399.3621 1-4 NB = 1785.1708 1-4 EEL = 24345.0516 VDWAALS = 52370.7177 EELEC = -485534.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 231633.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318135.1168 EKtot = 77925.3595 EPtot = -396060.4763 BOND = 1426.0825 ANGLE = 3725.6716 DIHED = 5371.8403 1-4 NB = 1792.1837 1-4 EEL = 24452.1145 VDWAALS = 52619.8307 EELEC = -485448.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 231634.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318135.2862 EKtot = 77958.7878 EPtot = -396094.0739 BOND = 1408.8939 ANGLE = 3673.6020 DIHED = 5370.8857 1-4 NB = 1791.8271 1-4 EEL = 24398.8603 VDWAALS = 52441.9269 EELEC = -485180.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 231635.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318137.2757 EKtot = 78363.5334 EPtot = -396500.8091 BOND = 1343.1317 ANGLE = 3783.3307 DIHED = 5369.2465 1-4 NB = 1800.6070 1-4 EEL = 24391.5125 VDWAALS = 52560.1835 EELEC = -485748.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 231636.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318135.5791 EKtot = 78118.2964 EPtot = -396253.8755 BOND = 1454.5952 ANGLE = 3645.2514 DIHED = 5402.6474 1-4 NB = 1764.1739 1-4 EEL = 24378.0352 VDWAALS = 51794.9815 EELEC = -484693.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 231637.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318136.4954 EKtot = 78132.2303 EPtot = -396268.7257 BOND = 1408.5652 ANGLE = 3701.3243 DIHED = 5349.2007 1-4 NB = 1811.1394 1-4 EEL = 24403.2114 VDWAALS = 52275.9806 EELEC = -485218.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 231638.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318134.1797 EKtot = 78102.7120 EPtot = -396236.8917 BOND = 1412.5489 ANGLE = 3699.7199 DIHED = 5390.5818 1-4 NB = 1799.5069 1-4 EEL = 24369.7989 VDWAALS = 52654.4910 EELEC = -485563.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 231639.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318135.1478 EKtot = 78276.4884 EPtot = -396411.6361 BOND = 1371.7839 ANGLE = 3789.8334 DIHED = 5395.6398 1-4 NB = 1785.2186 1-4 EEL = 24350.1502 VDWAALS = 52686.5902 EELEC = -485790.8522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 231640.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318135.6291 EKtot = 78287.9814 EPtot = -396423.6105 BOND = 1395.1705 ANGLE = 3675.1563 DIHED = 5378.7171 1-4 NB = 1782.8643 1-4 EEL = 24400.9440 VDWAALS = 52618.1631 EELEC = -485674.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 231641.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318135.5539 EKtot = 78200.4600 EPtot = -396336.0139 BOND = 1388.2056 ANGLE = 3731.3233 DIHED = 5359.1949 1-4 NB = 1797.0461 1-4 EEL = 24424.6288 VDWAALS = 52762.9011 EELEC = -485799.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 231642.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318135.4422 EKtot = 78124.0076 EPtot = -396259.4498 BOND = 1439.5391 ANGLE = 3812.9430 DIHED = 5379.2825 1-4 NB = 1756.6528 1-4 EEL = 24366.8891 VDWAALS = 52610.7743 EELEC = -485625.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 231643.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318136.9500 EKtot = 78362.6015 EPtot = -396499.5515 BOND = 1376.2251 ANGLE = 3762.9279 DIHED = 5410.5636 1-4 NB = 1831.7329 1-4 EEL = 24374.7871 VDWAALS = 52915.9177 EELEC = -486171.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 231644.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318137.1977 EKtot = 78166.2254 EPtot = -396303.4230 BOND = 1401.1785 ANGLE = 3682.5206 DIHED = 5403.5412 1-4 NB = 1821.8331 1-4 EEL = 24427.0791 VDWAALS = 52683.4903 EELEC = -485723.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 231645.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318137.3017 EKtot = 78175.0096 EPtot = -396312.3113 BOND = 1413.6362 ANGLE = 3699.0164 DIHED = 5429.1799 1-4 NB = 1776.4888 1-4 EEL = 24322.6568 VDWAALS = 51823.2654 EELEC = -484776.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 231646.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318137.9028 EKtot = 78256.1213 EPtot = -396394.0241 BOND = 1375.6972 ANGLE = 3781.0882 DIHED = 5368.6747 1-4 NB = 1767.5806 1-4 EEL = 24306.5009 VDWAALS = 52683.5142 EELEC = -485677.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 231647.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318136.4297 EKtot = 78289.0801 EPtot = -396425.5098 BOND = 1386.5419 ANGLE = 3720.5473 DIHED = 5336.6582 1-4 NB = 1785.9675 1-4 EEL = 24373.5151 VDWAALS = 52880.8361 EELEC = -485909.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 231648.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318136.2613 EKtot = 77870.5805 EPtot = -396006.8417 BOND = 1386.8542 ANGLE = 3694.2254 DIHED = 5366.0023 1-4 NB = 1824.5711 1-4 EEL = 24381.5490 VDWAALS = 52697.7894 EELEC = -485357.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 231649.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -318134.9768 EKtot = 78535.7310 EPtot = -396670.7078 BOND = 1393.6545 ANGLE = 3685.5363 DIHED = 5359.3658 1-4 NB = 1790.3261 1-4 EEL = 24346.1619 VDWAALS = 52271.4215 EELEC = -485517.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 231650.000 TEMP(K) = 299.32 PRESS = 0.0 Etot = -318134.5391 EKtot = 77521.2422 EPtot = -395655.7813 BOND = 1382.5381 ANGLE = 3780.3801 DIHED = 5417.0488 1-4 NB = 1789.2945 1-4 EEL = 24321.8902 VDWAALS = 52511.0633 EELEC = -484857.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 231651.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318133.6566 EKtot = 78018.2689 EPtot = -396151.9254 BOND = 1414.2951 ANGLE = 3745.8628 DIHED = 5389.7680 1-4 NB = 1803.0242 1-4 EEL = 24398.4560 VDWAALS = 52861.4223 EELEC = -485764.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 231652.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318135.8772 EKtot = 78286.5759 EPtot = -396422.4531 BOND = 1345.5896 ANGLE = 3682.2481 DIHED = 5336.8388 1-4 NB = 1813.8238 1-4 EEL = 24381.1493 VDWAALS = 52592.0420 EELEC = -485574.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 231653.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318134.8829 EKtot = 78145.7883 EPtot = -396280.6712 BOND = 1380.4667 ANGLE = 3694.3316 DIHED = 5394.1499 1-4 NB = 1808.9991 1-4 EEL = 24414.6830 VDWAALS = 53084.6917 EELEC = -486057.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 231654.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318135.9644 EKtot = 77915.2275 EPtot = -396051.1920 BOND = 1372.7177 ANGLE = 3708.9838 DIHED = 5375.1394 1-4 NB = 1801.2784 1-4 EEL = 24337.0543 VDWAALS = 52412.5530 EELEC = -485058.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 231655.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318135.7499 EKtot = 77963.3290 EPtot = -396099.0789 BOND = 1349.5268 ANGLE = 3707.5950 DIHED = 5418.2718 1-4 NB = 1776.9716 1-4 EEL = 24348.8483 VDWAALS = 52418.5599 EELEC = -485118.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 231656.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318135.8671 EKtot = 77980.4320 EPtot = -396116.2991 BOND = 1367.0826 ANGLE = 3649.9634 DIHED = 5384.3113 1-4 NB = 1786.9137 1-4 EEL = 24346.0981 VDWAALS = 52277.9487 EELEC = -484928.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 231657.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318137.0076 EKtot = 78171.1326 EPtot = -396308.1403 BOND = 1330.6065 ANGLE = 3595.3091 DIHED = 5358.6167 1-4 NB = 1812.3999 1-4 EEL = 24388.3215 VDWAALS = 52526.2014 EELEC = -485319.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 231658.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318135.4569 EKtot = 78213.4223 EPtot = -396348.8792 BOND = 1354.2183 ANGLE = 3701.0967 DIHED = 5361.1728 1-4 NB = 1763.8606 1-4 EEL = 24330.0918 VDWAALS = 52552.6848 EELEC = -485412.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9943E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 231659.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318136.4734 EKtot = 78094.6948 EPtot = -396231.1682 BOND = 1434.8019 ANGLE = 3722.0004 DIHED = 5393.1503 1-4 NB = 1779.0721 1-4 EEL = 24330.5233 VDWAALS = 52637.2106 EELEC = -485527.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 231660.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318133.5919 EKtot = 77781.8108 EPtot = -395915.4028 BOND = 1439.0315 ANGLE = 3752.4525 DIHED = 5379.1730 1-4 NB = 1778.3400 1-4 EEL = 24316.3094 VDWAALS = 51855.4887 EELEC = -484436.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 231661.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318135.4596 EKtot = 77744.6582 EPtot = -395880.1178 BOND = 1393.7386 ANGLE = 3673.2416 DIHED = 5404.9010 1-4 NB = 1793.7377 1-4 EEL = 24427.1097 VDWAALS = 52044.6965 EELEC = -484617.5428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 231662.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318137.5483 EKtot = 78009.4742 EPtot = -396147.0225 BOND = 1415.7765 ANGLE = 3686.9749 DIHED = 5425.3139 1-4 NB = 1807.6327 1-4 EEL = 24321.4707 VDWAALS = 52811.1274 EELEC = -485615.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 231663.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318137.3423 EKtot = 78350.4527 EPtot = -396487.7950 BOND = 1409.7261 ANGLE = 3682.9857 DIHED = 5383.5243 1-4 NB = 1771.0499 1-4 EEL = 24390.4562 VDWAALS = 52166.3863 EELEC = -485291.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 231664.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318135.1480 EKtot = 78204.0292 EPtot = -396339.1772 BOND = 1417.9710 ANGLE = 3714.4747 DIHED = 5383.8653 1-4 NB = 1809.1125 1-4 EEL = 24324.6884 VDWAALS = 52260.1621 EELEC = -485249.4512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 231665.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318137.4667 EKtot = 78087.5110 EPtot = -396224.9777 BOND = 1381.0717 ANGLE = 3682.7022 DIHED = 5378.6830 1-4 NB = 1803.1430 1-4 EEL = 24414.2908 VDWAALS = 53409.1657 EELEC = -486294.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 231666.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318135.2142 EKtot = 78109.8073 EPtot = -396245.0215 BOND = 1410.5437 ANGLE = 3706.1382 DIHED = 5391.1974 1-4 NB = 1790.1891 1-4 EEL = 24398.0467 VDWAALS = 52641.6688 EELEC = -485582.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 231667.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318135.0300 EKtot = 77976.5655 EPtot = -396111.5954 BOND = 1393.9074 ANGLE = 3758.0691 DIHED = 5373.7678 1-4 NB = 1795.6075 1-4 EEL = 24350.4198 VDWAALS = 52605.1461 EELEC = -485388.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 231668.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318135.3517 EKtot = 78232.8610 EPtot = -396368.2127 BOND = 1469.9017 ANGLE = 3731.5323 DIHED = 5413.4720 1-4 NB = 1756.0566 1-4 EEL = 24293.3745 VDWAALS = 52643.6823 EELEC = -485676.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 231669.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318136.6908 EKtot = 77923.9972 EPtot = -396060.6880 BOND = 1373.9481 ANGLE = 3773.2747 DIHED = 5409.4482 1-4 NB = 1786.3249 1-4 EEL = 24352.1046 VDWAALS = 52551.1285 EELEC = -485306.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 231670.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318135.7356 EKtot = 77760.0883 EPtot = -395895.8239 BOND = 1391.0980 ANGLE = 3751.8356 DIHED = 5363.3957 1-4 NB = 1741.8772 1-4 EEL = 24376.4395 VDWAALS = 52774.5385 EELEC = -485295.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 231671.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318135.3032 EKtot = 78222.0459 EPtot = -396357.3491 BOND = 1346.6340 ANGLE = 3692.3053 DIHED = 5424.3608 1-4 NB = 1801.2230 1-4 EEL = 24419.1294 VDWAALS = 52414.7759 EELEC = -485455.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 231672.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318136.1838 EKtot = 78556.1649 EPtot = -396692.3487 BOND = 1379.1471 ANGLE = 3728.8638 DIHED = 5380.6992 1-4 NB = 1804.1218 1-4 EEL = 24389.4065 VDWAALS = 52394.0774 EELEC = -485768.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 231673.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318136.8027 EKtot = 78224.4522 EPtot = -396361.2550 BOND = 1332.8120 ANGLE = 3710.0874 DIHED = 5389.5948 1-4 NB = 1800.0430 1-4 EEL = 24334.6155 VDWAALS = 52572.7678 EELEC = -485501.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5566E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 231674.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318134.4501 EKtot = 78239.1742 EPtot = -396373.6243 BOND = 1455.1500 ANGLE = 3654.9370 DIHED = 5405.8714 1-4 NB = 1775.9168 1-4 EEL = 24346.8159 VDWAALS = 52181.6746 EELEC = -485193.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 231675.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318135.4997 EKtot = 78041.3868 EPtot = -396176.8865 BOND = 1434.4466 ANGLE = 3686.8297 DIHED = 5392.7924 1-4 NB = 1771.8435 1-4 EEL = 24389.8270 VDWAALS = 52889.1715 EELEC = -485741.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 231676.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318135.6542 EKtot = 78063.7917 EPtot = -396199.4460 BOND = 1349.9002 ANGLE = 3758.0338 DIHED = 5360.1904 1-4 NB = 1775.4020 1-4 EEL = 24440.0222 VDWAALS = 52494.7883 EELEC = -485377.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 231677.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318136.1600 EKtot = 78347.4112 EPtot = -396483.5712 BOND = 1431.3402 ANGLE = 3672.3491 DIHED = 5356.4987 1-4 NB = 1778.0935 1-4 EEL = 24405.6766 VDWAALS = 52612.7855 EELEC = -485740.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 231678.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318134.6162 EKtot = 78104.3846 EPtot = -396239.0008 BOND = 1448.4304 ANGLE = 3703.9355 DIHED = 5405.2597 1-4 NB = 1758.8966 1-4 EEL = 24400.9202 VDWAALS = 51885.7562 EELEC = -484842.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 231679.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318137.1511 EKtot = 78454.8004 EPtot = -396591.9515 BOND = 1389.0711 ANGLE = 3674.0650 DIHED = 5391.8017 1-4 NB = 1783.7107 1-4 EEL = 24455.8926 VDWAALS = 52438.9087 EELEC = -485725.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 231680.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318136.2590 EKtot = 78101.7103 EPtot = -396237.9693 BOND = 1388.4781 ANGLE = 3659.4093 DIHED = 5411.8952 1-4 NB = 1791.0320 1-4 EEL = 24400.2483 VDWAALS = 52778.3525 EELEC = -485667.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 231681.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318135.0038 EKtot = 78138.9459 EPtot = -396273.9497 BOND = 1417.8987 ANGLE = 3626.4763 DIHED = 5394.8418 1-4 NB = 1792.8489 1-4 EEL = 24354.4190 VDWAALS = 52164.2587 EELEC = -485024.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 231682.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318137.8881 EKtot = 78308.5459 EPtot = -396446.4341 BOND = 1387.2428 ANGLE = 3654.1345 DIHED = 5346.1643 1-4 NB = 1799.7341 1-4 EEL = 24424.7465 VDWAALS = 52418.7074 EELEC = -485477.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 231683.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318135.1238 EKtot = 78195.4266 EPtot = -396330.5504 BOND = 1374.8982 ANGLE = 3719.2023 DIHED = 5372.2410 1-4 NB = 1782.4567 1-4 EEL = 24330.6327 VDWAALS = 52627.2546 EELEC = -485537.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 231684.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318135.8304 EKtot = 78120.4680 EPtot = -396256.2984 BOND = 1429.5365 ANGLE = 3793.2231 DIHED = 5383.4530 1-4 NB = 1766.4753 1-4 EEL = 24370.1109 VDWAALS = 52217.7479 EELEC = -485216.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 231685.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318136.1882 EKtot = 78142.0879 EPtot = -396278.2761 BOND = 1386.3023 ANGLE = 3612.7281 DIHED = 5387.5356 1-4 NB = 1800.0525 1-4 EEL = 24318.4130 VDWAALS = 52251.5778 EELEC = -485034.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 231686.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318135.6345 EKtot = 78329.2341 EPtot = -396464.8686 BOND = 1359.7519 ANGLE = 3766.9583 DIHED = 5346.0560 1-4 NB = 1799.0820 1-4 EEL = 24404.9662 VDWAALS = 52606.9220 EELEC = -485748.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 231687.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318135.9141 EKtot = 77936.4420 EPtot = -396072.3560 BOND = 1353.4055 ANGLE = 3700.4406 DIHED = 5417.6892 1-4 NB = 1800.9794 1-4 EEL = 24378.6175 VDWAALS = 52458.9398 EELEC = -485182.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 231688.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318136.3695 EKtot = 78147.2096 EPtot = -396283.5791 BOND = 1330.6467 ANGLE = 3706.7056 DIHED = 5336.9290 1-4 NB = 1797.3891 1-4 EEL = 24361.2567 VDWAALS = 52113.8348 EELEC = -484930.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 231689.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318136.1801 EKtot = 78283.5357 EPtot = -396419.7157 BOND = 1358.6737 ANGLE = 3687.0207 DIHED = 5386.2903 1-4 NB = 1783.7498 1-4 EEL = 24436.0909 VDWAALS = 52686.8982 EELEC = -485758.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 231690.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318136.0309 EKtot = 77932.6786 EPtot = -396068.7095 BOND = 1362.0203 ANGLE = 3750.9915 DIHED = 5390.0393 1-4 NB = 1816.5365 1-4 EEL = 24406.9998 VDWAALS = 51908.0678 EELEC = -484703.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 231691.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318134.8907 EKtot = 78200.7657 EPtot = -396335.6564 BOND = 1373.9795 ANGLE = 3716.5613 DIHED = 5383.2266 1-4 NB = 1788.2031 1-4 EEL = 24367.3370 VDWAALS = 52783.4751 EELEC = -485748.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 231692.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318135.3765 EKtot = 78125.9316 EPtot = -396261.3082 BOND = 1350.7246 ANGLE = 3742.9976 DIHED = 5401.7127 1-4 NB = 1786.2510 1-4 EEL = 24326.7273 VDWAALS = 52346.0533 EELEC = -485215.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 231693.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318136.0081 EKtot = 78158.7110 EPtot = -396294.7192 BOND = 1379.8580 ANGLE = 3636.3781 DIHED = 5375.3012 1-4 NB = 1779.2527 1-4 EEL = 24333.8095 VDWAALS = 52413.1033 EELEC = -485212.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 231694.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318136.4107 EKtot = 78062.2201 EPtot = -396198.6308 BOND = 1332.2366 ANGLE = 3727.1852 DIHED = 5406.6435 1-4 NB = 1790.4592 1-4 EEL = 24429.0345 VDWAALS = 52360.6964 EELEC = -485244.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 231695.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318135.6299 EKtot = 78139.5340 EPtot = -396275.1639 BOND = 1380.5644 ANGLE = 3659.5796 DIHED = 5322.2108 1-4 NB = 1810.2146 1-4 EEL = 24381.8377 VDWAALS = 53032.2649 EELEC = -485861.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 231696.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318135.6000 EKtot = 77911.1887 EPtot = -396046.7887 BOND = 1319.7362 ANGLE = 3689.5425 DIHED = 5385.3858 1-4 NB = 1803.3508 1-4 EEL = 24401.7324 VDWAALS = 52144.6697 EELEC = -484791.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 231697.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318136.9640 EKtot = 78105.6797 EPtot = -396242.6437 BOND = 1382.5211 ANGLE = 3670.8074 DIHED = 5388.8858 1-4 NB = 1759.9705 1-4 EEL = 24378.5388 VDWAALS = 52451.8735 EELEC = -485275.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 231698.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318136.2357 EKtot = 78196.4577 EPtot = -396332.6935 BOND = 1370.3653 ANGLE = 3718.7049 DIHED = 5370.2569 1-4 NB = 1789.4856 1-4 EEL = 24421.5293 VDWAALS = 52555.2285 EELEC = -485558.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 231699.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318136.2433 EKtot = 78309.3677 EPtot = -396445.6110 BOND = 1354.1235 ANGLE = 3615.8578 DIHED = 5389.7354 1-4 NB = 1809.6757 1-4 EEL = 24357.2445 VDWAALS = 52690.4996 EELEC = -485662.7475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 231700.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318136.5921 EKtot = 78028.0996 EPtot = -396164.6917 BOND = 1346.9473 ANGLE = 3626.6627 DIHED = 5386.9323 1-4 NB = 1795.3668 1-4 EEL = 24385.5535 VDWAALS = 53073.2858 EELEC = -485779.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 231701.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318136.9535 EKtot = 78257.8002 EPtot = -396394.7537 BOND = 1372.0947 ANGLE = 3660.7115 DIHED = 5371.6883 1-4 NB = 1780.9774 1-4 EEL = 24379.3169 VDWAALS = 52123.7929 EELEC = -485083.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 231702.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318135.6476 EKtot = 78068.0915 EPtot = -396203.7391 BOND = 1390.3421 ANGLE = 3703.7589 DIHED = 5348.4644 1-4 NB = 1764.6567 1-4 EEL = 24329.6287 VDWAALS = 51843.9115 EELEC = -484584.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 231703.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318135.4954 EKtot = 78001.0861 EPtot = -396136.5815 BOND = 1365.3381 ANGLE = 3745.7920 DIHED = 5337.0668 1-4 NB = 1811.1192 1-4 EEL = 24376.3676 VDWAALS = 52749.4745 EELEC = -485521.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 231704.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318135.1945 EKtot = 77933.9709 EPtot = -396069.1654 BOND = 1373.8426 ANGLE = 3755.6883 DIHED = 5384.0591 1-4 NB = 1780.4445 1-4 EEL = 24333.6239 VDWAALS = 52103.1163 EELEC = -484799.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 231705.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318134.3913 EKtot = 78071.7253 EPtot = -396206.1166 BOND = 1358.8353 ANGLE = 3698.4153 DIHED = 5346.3654 1-4 NB = 1809.3330 1-4 EEL = 24423.8364 VDWAALS = 52245.6999 EELEC = -485088.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 231706.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318135.5101 EKtot = 78142.7610 EPtot = -396278.2711 BOND = 1419.0998 ANGLE = 3700.2442 DIHED = 5323.3789 1-4 NB = 1801.5572 1-4 EEL = 24342.0126 VDWAALS = 52277.8639 EELEC = -485142.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 231707.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318137.2750 EKtot = 78074.9655 EPtot = -396212.2406 BOND = 1393.4296 ANGLE = 3754.0904 DIHED = 5400.6110 1-4 NB = 1802.1439 1-4 EEL = 24356.8816 VDWAALS = 51971.4628 EELEC = -484890.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 231708.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318136.5238 EKtot = 78018.2696 EPtot = -396154.7934 BOND = 1441.2283 ANGLE = 3728.7993 DIHED = 5382.0892 1-4 NB = 1803.2802 1-4 EEL = 24288.5093 VDWAALS = 52371.6937 EELEC = -485170.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 231709.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318136.3413 EKtot = 78241.0896 EPtot = -396377.4309 BOND = 1406.1320 ANGLE = 3634.8154 DIHED = 5330.0633 1-4 NB = 1789.1899 1-4 EEL = 24353.4518 VDWAALS = 52450.8357 EELEC = -485341.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 231710.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318135.7453 EKtot = 77938.5868 EPtot = -396074.3321 BOND = 1419.8338 ANGLE = 3743.8651 DIHED = 5363.9198 1-4 NB = 1755.7252 1-4 EEL = 24321.7926 VDWAALS = 52747.9893 EELEC = -485427.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 231711.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318134.4584 EKtot = 77883.9124 EPtot = -396018.3707 BOND = 1418.6965 ANGLE = 3849.8163 DIHED = 5376.5778 1-4 NB = 1779.4426 1-4 EEL = 24305.9800 VDWAALS = 52019.9362 EELEC = -484768.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 231712.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318135.3891 EKtot = 77909.2495 EPtot = -396044.6386 BOND = 1424.8285 ANGLE = 3716.9598 DIHED = 5384.3125 1-4 NB = 1802.3193 1-4 EEL = 24411.8074 VDWAALS = 52189.2486 EELEC = -484974.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 231713.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318135.0692 EKtot = 78255.4811 EPtot = -396390.5503 BOND = 1410.8022 ANGLE = 3798.0023 DIHED = 5375.8628 1-4 NB = 1797.1969 1-4 EEL = 24331.7738 VDWAALS = 52027.2549 EELEC = -485131.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 231714.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318134.7979 EKtot = 78273.2715 EPtot = -396408.0694 BOND = 1460.5109 ANGLE = 3681.7484 DIHED = 5393.9587 1-4 NB = 1757.2901 1-4 EEL = 24372.6249 VDWAALS = 52453.5216 EELEC = -485527.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 231715.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318135.7852 EKtot = 78382.1791 EPtot = -396517.9642 BOND = 1391.7182 ANGLE = 3742.9462 DIHED = 5385.5032 1-4 NB = 1775.3019 1-4 EEL = 24272.6582 VDWAALS = 52507.5523 EELEC = -485593.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 231716.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318135.3274 EKtot = 78019.3384 EPtot = -396154.6658 BOND = 1343.6864 ANGLE = 3775.1733 DIHED = 5379.3083 1-4 NB = 1803.6632 1-4 EEL = 24379.5200 VDWAALS = 52346.3064 EELEC = -485182.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 231717.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318135.5308 EKtot = 78027.6866 EPtot = -396163.2174 BOND = 1365.3693 ANGLE = 3678.1850 DIHED = 5348.7843 1-4 NB = 1787.4371 1-4 EEL = 24355.0432 VDWAALS = 52485.2210 EELEC = -485183.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 231718.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318135.2104 EKtot = 77870.1003 EPtot = -396005.3107 BOND = 1383.9845 ANGLE = 3678.4959 DIHED = 5346.0933 1-4 NB = 1807.8807 1-4 EEL = 24392.8792 VDWAALS = 52477.9117 EELEC = -485092.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 231719.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318134.4373 EKtot = 77816.6488 EPtot = -395951.0861 BOND = 1425.7236 ANGLE = 3702.8169 DIHED = 5392.7665 1-4 NB = 1792.4089 1-4 EEL = 24339.2035 VDWAALS = 52325.4375 EELEC = -484929.4431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 231720.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318135.4802 EKtot = 77882.5864 EPtot = -396018.0666 BOND = 1407.9967 ANGLE = 3727.7935 DIHED = 5370.0509 1-4 NB = 1788.4983 1-4 EEL = 24292.7352 VDWAALS = 52211.6866 EELEC = -484816.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 231721.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318136.5340 EKtot = 78159.5188 EPtot = -396296.0528 BOND = 1416.0758 ANGLE = 3660.3712 DIHED = 5449.4815 1-4 NB = 1787.2547 1-4 EEL = 24375.8926 VDWAALS = 52613.5693 EELEC = -485598.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2716E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 231722.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318138.2553 EKtot = 78032.6476 EPtot = -396170.9028 BOND = 1312.9568 ANGLE = 3650.3070 DIHED = 5396.6013 1-4 NB = 1828.7939 1-4 EEL = 24431.6626 VDWAALS = 51904.9939 EELEC = -484696.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 231723.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318138.0139 EKtot = 77945.6797 EPtot = -396083.6936 BOND = 1351.9993 ANGLE = 3683.6139 DIHED = 5408.3575 1-4 NB = 1824.8464 1-4 EEL = 24430.2058 VDWAALS = 51594.3519 EELEC = -484377.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 231724.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318135.0664 EKtot = 78060.8196 EPtot = -396195.8859 BOND = 1380.4348 ANGLE = 3738.1038 DIHED = 5396.8058 1-4 NB = 1764.8172 1-4 EEL = 24248.5369 VDWAALS = 52313.1370 EELEC = -485037.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 231725.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318136.2419 EKtot = 78125.8247 EPtot = -396262.0666 BOND = 1384.4759 ANGLE = 3775.8927 DIHED = 5406.0965 1-4 NB = 1791.7107 1-4 EEL = 24364.8015 VDWAALS = 53002.9844 EELEC = -485988.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 231726.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318136.8097 EKtot = 78370.5034 EPtot = -396507.3130 BOND = 1366.9701 ANGLE = 3708.0218 DIHED = 5365.7930 1-4 NB = 1791.7625 1-4 EEL = 24390.4485 VDWAALS = 52290.5132 EELEC = -485420.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 231727.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318135.8701 EKtot = 77876.2286 EPtot = -396012.0986 BOND = 1429.6864 ANGLE = 3694.2577 DIHED = 5437.8731 1-4 NB = 1815.3986 1-4 EEL = 24369.5692 VDWAALS = 52116.7208 EELEC = -484875.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 231728.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318134.9856 EKtot = 78059.7553 EPtot = -396194.7410 BOND = 1442.9047 ANGLE = 3708.0339 DIHED = 5420.4975 1-4 NB = 1773.4580 1-4 EEL = 24352.8239 VDWAALS = 52633.0544 EELEC = -485525.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 231729.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318134.5582 EKtot = 78108.7679 EPtot = -396243.3261 BOND = 1437.7049 ANGLE = 3763.9471 DIHED = 5421.5004 1-4 NB = 1800.7986 1-4 EEL = 24309.5958 VDWAALS = 52430.7242 EELEC = -485407.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 231730.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318135.8776 EKtot = 78346.2002 EPtot = -396482.0778 BOND = 1409.6762 ANGLE = 3690.6365 DIHED = 5362.6265 1-4 NB = 1802.1614 1-4 EEL = 24353.0210 VDWAALS = 52400.3961 EELEC = -485500.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 231731.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318135.1667 EKtot = 77961.8525 EPtot = -396097.0192 BOND = 1414.4011 ANGLE = 3737.7560 DIHED = 5373.5823 1-4 NB = 1774.9538 1-4 EEL = 24312.3819 VDWAALS = 52202.2228 EELEC = -484912.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 231732.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318134.9069 EKtot = 78041.3383 EPtot = -396176.2452 BOND = 1385.7122 ANGLE = 3794.5618 DIHED = 5422.9577 1-4 NB = 1803.2853 1-4 EEL = 24401.9769 VDWAALS = 52214.5947 EELEC = -485199.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 231733.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318134.4670 EKtot = 78195.2706 EPtot = -396329.7377 BOND = 1399.1653 ANGLE = 3720.2812 DIHED = 5357.8288 1-4 NB = 1758.7263 1-4 EEL = 24327.4798 VDWAALS = 52342.2389 EELEC = -485235.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 231734.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318136.7748 EKtot = 78602.1260 EPtot = -396738.9007 BOND = 1451.7135 ANGLE = 3701.0941 DIHED = 5385.3581 1-4 NB = 1808.5426 1-4 EEL = 24353.6358 VDWAALS = 52818.5315 EELEC = -486257.7764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 231735.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318135.7128 EKtot = 78020.3879 EPtot = -396156.1006 BOND = 1402.9944 ANGLE = 3774.5092 DIHED = 5381.5241 1-4 NB = 1795.4979 1-4 EEL = 24333.9987 VDWAALS = 52203.4563 EELEC = -485048.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 231736.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318135.3185 EKtot = 78089.5164 EPtot = -396224.8349 BOND = 1382.2544 ANGLE = 3631.9428 DIHED = 5408.3875 1-4 NB = 1773.6884 1-4 EEL = 24400.0553 VDWAALS = 52581.3011 EELEC = -485402.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 231737.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318134.2983 EKtot = 78112.5692 EPtot = -396246.8674 BOND = 1393.2695 ANGLE = 3715.9661 DIHED = 5390.4886 1-4 NB = 1770.5790 1-4 EEL = 24416.6593 VDWAALS = 52338.4703 EELEC = -485272.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 231738.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318134.8414 EKtot = 78335.9311 EPtot = -396470.7725 BOND = 1446.7188 ANGLE = 3771.1603 DIHED = 5397.0454 1-4 NB = 1755.2954 1-4 EEL = 24296.6238 VDWAALS = 52413.7081 EELEC = -485551.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 231739.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318135.6834 EKtot = 77917.3479 EPtot = -396053.0313 BOND = 1399.4131 ANGLE = 3789.6222 DIHED = 5371.1215 1-4 NB = 1772.8269 1-4 EEL = 24296.8014 VDWAALS = 51781.6224 EELEC = -484464.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 231740.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318135.1980 EKtot = 78040.9216 EPtot = -396176.1196 BOND = 1427.9932 ANGLE = 3789.5956 DIHED = 5397.0887 1-4 NB = 1754.6760 1-4 EEL = 24266.6781 VDWAALS = 52375.2722 EELEC = -485187.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 231741.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318135.7002 EKtot = 78149.2873 EPtot = -396284.9875 BOND = 1434.2136 ANGLE = 3683.9550 DIHED = 5368.3258 1-4 NB = 1810.0051 1-4 EEL = 24361.1779 VDWAALS = 52584.6890 EELEC = -485527.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 231742.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318134.6718 EKtot = 77971.6960 EPtot = -396106.3678 BOND = 1388.5384 ANGLE = 3772.5076 DIHED = 5389.3555 1-4 NB = 1786.2582 1-4 EEL = 24373.4397 VDWAALS = 51928.4151 EELEC = -484744.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 231743.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -318134.5706 EKtot = 77688.2145 EPtot = -395822.7850 BOND = 1374.0045 ANGLE = 3855.9365 DIHED = 5418.1799 1-4 NB = 1767.3743 1-4 EEL = 24336.2804 VDWAALS = 52376.4570 EELEC = -484951.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 231744.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318137.3205 EKtot = 78034.1904 EPtot = -396171.5109 BOND = 1388.2656 ANGLE = 3755.2589 DIHED = 5386.2618 1-4 NB = 1766.1961 1-4 EEL = 24362.1420 VDWAALS = 52575.4005 EELEC = -485405.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 231745.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318136.4012 EKtot = 78193.5225 EPtot = -396329.9237 BOND = 1358.3219 ANGLE = 3792.1463 DIHED = 5410.9199 1-4 NB = 1796.2632 1-4 EEL = 24337.2359 VDWAALS = 52003.9549 EELEC = -485028.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 231746.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318133.4726 EKtot = 77975.2456 EPtot = -396108.7182 BOND = 1426.2920 ANGLE = 3846.4630 DIHED = 5360.2890 1-4 NB = 1770.9627 1-4 EEL = 24398.1595 VDWAALS = 52245.1743 EELEC = -485156.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 231747.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318134.2440 EKtot = 78383.9756 EPtot = -396518.2196 BOND = 1486.4583 ANGLE = 3787.8552 DIHED = 5349.2694 1-4 NB = 1775.4632 1-4 EEL = 24368.9199 VDWAALS = 53013.2479 EELEC = -486299.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 231748.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318134.6595 EKtot = 77985.2783 EPtot = -396119.9378 BOND = 1425.4494 ANGLE = 3710.7048 DIHED = 5390.1310 1-4 NB = 1803.9122 1-4 EEL = 24315.5667 VDWAALS = 52394.1804 EELEC = -485159.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 231749.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318135.0272 EKtot = 78225.6318 EPtot = -396360.6590 BOND = 1412.9722 ANGLE = 3793.2240 DIHED = 5413.7255 1-4 NB = 1785.8067 1-4 EEL = 24333.5300 VDWAALS = 52439.2949 EELEC = -485539.2124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 231750.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318134.0348 EKtot = 77947.7991 EPtot = -396081.8339 BOND = 1411.5512 ANGLE = 3755.9823 DIHED = 5363.5520 1-4 NB = 1836.7868 1-4 EEL = 24383.8981 VDWAALS = 51842.6899 EELEC = -484676.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 231751.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318135.9362 EKtot = 78001.1617 EPtot = -396137.0979 BOND = 1369.0829 ANGLE = 3732.4900 DIHED = 5359.9568 1-4 NB = 1803.2612 1-4 EEL = 24454.7682 VDWAALS = 52382.8137 EELEC = -485239.4706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 231752.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318135.1465 EKtot = 77908.6342 EPtot = -396043.7807 BOND = 1375.2844 ANGLE = 3780.9920 DIHED = 5412.0803 1-4 NB = 1785.2849 1-4 EEL = 24392.5226 VDWAALS = 52264.4203 EELEC = -485054.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 231753.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318136.2498 EKtot = 78243.8625 EPtot = -396380.1123 BOND = 1420.0521 ANGLE = 3705.8231 DIHED = 5406.1899 1-4 NB = 1780.6866 1-4 EEL = 24299.3777 VDWAALS = 52392.5728 EELEC = -485384.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 231754.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318133.2615 EKtot = 77933.8014 EPtot = -396067.0629 BOND = 1420.2891 ANGLE = 3835.7837 DIHED = 5390.7011 1-4 NB = 1784.8268 1-4 EEL = 24352.6819 VDWAALS = 52052.2360 EELEC = -484903.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 231755.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318134.7496 EKtot = 78103.5201 EPtot = -396238.2697 BOND = 1421.6007 ANGLE = 3724.9372 DIHED = 5376.8898 1-4 NB = 1787.5704 1-4 EEL = 24297.6016 VDWAALS = 51598.9383 EELEC = -484445.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 231756.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318135.3949 EKtot = 78057.6676 EPtot = -396193.0624 BOND = 1367.4589 ANGLE = 3731.3444 DIHED = 5391.6144 1-4 NB = 1776.2306 1-4 EEL = 24355.4437 VDWAALS = 52106.8363 EELEC = -484921.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 231757.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318136.1856 EKtot = 78205.7519 EPtot = -396341.9375 BOND = 1373.7374 ANGLE = 3734.0521 DIHED = 5406.6556 1-4 NB = 1808.0789 1-4 EEL = 24391.5233 VDWAALS = 52431.5617 EELEC = -485487.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 231758.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318134.9719 EKtot = 78080.8759 EPtot = -396215.8478 BOND = 1415.6124 ANGLE = 3762.9783 DIHED = 5387.6850 1-4 NB = 1748.4809 1-4 EEL = 24310.8874 VDWAALS = 52303.0328 EELEC = -485144.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 231759.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318135.1450 EKtot = 78316.9825 EPtot = -396452.1274 BOND = 1424.8124 ANGLE = 3713.9177 DIHED = 5377.3717 1-4 NB = 1786.6202 1-4 EEL = 24381.9959 VDWAALS = 52283.1702 EELEC = -485420.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3813E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 231760.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318134.6945 EKtot = 77907.6324 EPtot = -396042.3269 BOND = 1371.7772 ANGLE = 3740.7902 DIHED = 5331.2073 1-4 NB = 1814.2404 1-4 EEL = 24341.6694 VDWAALS = 52307.7405 EELEC = -484949.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 231761.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318136.1755 EKtot = 78215.0368 EPtot = -396351.2123 BOND = 1428.7159 ANGLE = 3709.4756 DIHED = 5396.8708 1-4 NB = 1801.7879 1-4 EEL = 24383.4902 VDWAALS = 53125.3656 EELEC = -486196.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 231762.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318136.5038 EKtot = 77890.5655 EPtot = -396027.0692 BOND = 1418.4257 ANGLE = 3735.5152 DIHED = 5376.9090 1-4 NB = 1791.9557 1-4 EEL = 24385.3803 VDWAALS = 52158.2319 EELEC = -484893.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 231763.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318135.1808 EKtot = 78016.8417 EPtot = -396152.0225 BOND = 1413.7434 ANGLE = 3742.0706 DIHED = 5374.9460 1-4 NB = 1783.7080 1-4 EEL = 24369.8853 VDWAALS = 52599.6599 EELEC = -485436.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 231764.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318134.0706 EKtot = 77787.2839 EPtot = -395921.3546 BOND = 1435.3509 ANGLE = 3740.2277 DIHED = 5369.1453 1-4 NB = 1797.4927 1-4 EEL = 24354.3258 VDWAALS = 52739.9822 EELEC = -485357.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 231765.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318136.3024 EKtot = 78024.8840 EPtot = -396161.1863 BOND = 1408.1051 ANGLE = 3813.9810 DIHED = 5353.0643 1-4 NB = 1782.8297 1-4 EEL = 24400.1007 VDWAALS = 52719.4113 EELEC = -485638.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 231766.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318134.4218 EKtot = 78018.7465 EPtot = -396153.1683 BOND = 1469.0301 ANGLE = 3752.0948 DIHED = 5358.7401 1-4 NB = 1787.8396 1-4 EEL = 24342.1776 VDWAALS = 52838.3792 EELEC = -485701.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 231767.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -318135.2383 EKtot = 78763.5559 EPtot = -396898.7942 BOND = 1375.0272 ANGLE = 3796.3119 DIHED = 5401.4115 1-4 NB = 1806.8959 1-4 EEL = 24277.4579 VDWAALS = 52939.7240 EELEC = -486495.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 231768.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318135.0137 EKtot = 78287.2720 EPtot = -396422.2857 BOND = 1384.3752 ANGLE = 3737.6319 DIHED = 5329.0866 1-4 NB = 1821.6738 1-4 EEL = 24470.3960 VDWAALS = 51965.7358 EELEC = -485131.1851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 231769.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318134.1346 EKtot = 77901.8412 EPtot = -396035.9758 BOND = 1413.5310 ANGLE = 3768.3371 DIHED = 5385.2290 1-4 NB = 1793.6548 1-4 EEL = 24372.3839 VDWAALS = 51962.2865 EELEC = -484731.3982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 231770.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318136.1553 EKtot = 78049.5508 EPtot = -396185.7062 BOND = 1470.5649 ANGLE = 3784.5722 DIHED = 5404.2374 1-4 NB = 1761.1025 1-4 EEL = 24272.0087 VDWAALS = 52400.9866 EELEC = -485279.1786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 231771.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318134.2388 EKtot = 77859.8453 EPtot = -395994.0841 BOND = 1410.8700 ANGLE = 3855.7255 DIHED = 5422.2612 1-4 NB = 1762.1938 1-4 EEL = 24358.5475 VDWAALS = 52838.1981 EELEC = -485641.8802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 231772.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318134.6986 EKtot = 77950.9960 EPtot = -396085.6946 BOND = 1350.1591 ANGLE = 3854.3038 DIHED = 5366.9124 1-4 NB = 1764.4838 1-4 EEL = 24284.5711 VDWAALS = 52817.0427 EELEC = -485523.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 231773.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318135.1131 EKtot = 77832.2378 EPtot = -395967.3509 BOND = 1375.0201 ANGLE = 3731.0441 DIHED = 5398.9757 1-4 NB = 1797.0254 1-4 EEL = 24328.8113 VDWAALS = 52189.5808 EELEC = -484787.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 231774.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318135.3776 EKtot = 77919.4787 EPtot = -396054.8563 BOND = 1402.7450 ANGLE = 3781.2733 DIHED = 5382.8279 1-4 NB = 1798.7937 1-4 EEL = 24333.3708 VDWAALS = 52377.5851 EELEC = -485131.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 231775.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318133.9815 EKtot = 78177.7546 EPtot = -396311.7362 BOND = 1419.5547 ANGLE = 3708.9166 DIHED = 5421.5428 1-4 NB = 1802.1208 1-4 EEL = 24273.6991 VDWAALS = 52131.0973 EELEC = -485068.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 231776.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318135.7320 EKtot = 78243.7376 EPtot = -396379.4696 BOND = 1332.8958 ANGLE = 3701.8970 DIHED = 5424.9950 1-4 NB = 1795.6085 1-4 EEL = 24354.2064 VDWAALS = 52423.6833 EELEC = -485412.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 231777.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318136.1283 EKtot = 78162.5387 EPtot = -396298.6670 BOND = 1349.0286 ANGLE = 3678.9219 DIHED = 5401.5750 1-4 NB = 1781.3694 1-4 EEL = 24331.4945 VDWAALS = 52192.2097 EELEC = -485033.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9695E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 231778.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318136.1531 EKtot = 78102.3348 EPtot = -396238.4880 BOND = 1389.3350 ANGLE = 3724.0425 DIHED = 5411.6344 1-4 NB = 1808.4069 1-4 EEL = 24392.6688 VDWAALS = 51457.2454 EELEC = -484421.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 231779.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318135.0249 EKtot = 78126.2424 EPtot = -396261.2672 BOND = 1402.7056 ANGLE = 3756.8083 DIHED = 5430.5973 1-4 NB = 1769.5274 1-4 EEL = 24378.5186 VDWAALS = 52253.9629 EELEC = -485253.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 231780.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318135.6750 EKtot = 78500.3794 EPtot = -396636.0544 BOND = 1389.5468 ANGLE = 3710.6624 DIHED = 5366.0307 1-4 NB = 1770.6429 1-4 EEL = 24382.1488 VDWAALS = 52406.9007 EELEC = -485661.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 231781.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318135.7363 EKtot = 78076.9432 EPtot = -396212.6795 BOND = 1405.2803 ANGLE = 3690.0737 DIHED = 5364.6646 1-4 NB = 1799.0041 1-4 EEL = 24347.4971 VDWAALS = 52258.1791 EELEC = -485077.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 231782.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318135.4599 EKtot = 78107.9758 EPtot = -396243.4357 BOND = 1355.1203 ANGLE = 3699.4247 DIHED = 5372.9308 1-4 NB = 1782.6660 1-4 EEL = 24375.3563 VDWAALS = 52327.1198 EELEC = -485156.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 231783.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318134.2393 EKtot = 78139.5027 EPtot = -396273.7420 BOND = 1377.1141 ANGLE = 3705.5056 DIHED = 5356.2475 1-4 NB = 1798.8585 1-4 EEL = 24354.2206 VDWAALS = 51890.8087 EELEC = -484756.4970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 231784.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318136.2658 EKtot = 78497.5738 EPtot = -396633.8396 BOND = 1392.2966 ANGLE = 3720.2850 DIHED = 5361.8429 1-4 NB = 1795.6506 1-4 EEL = 24425.5480 VDWAALS = 52658.8136 EELEC = -485988.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 231785.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318136.3059 EKtot = 78305.3754 EPtot = -396441.6813 BOND = 1398.7005 ANGLE = 3703.9869 DIHED = 5405.7289 1-4 NB = 1810.3633 1-4 EEL = 24331.0513 VDWAALS = 52141.6483 EELEC = -485233.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 231786.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318133.5598 EKtot = 77951.2414 EPtot = -396084.8012 BOND = 1403.2602 ANGLE = 3792.7337 DIHED = 5371.7637 1-4 NB = 1765.6136 1-4 EEL = 24281.4211 VDWAALS = 51937.8991 EELEC = -484637.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 231787.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318134.6703 EKtot = 78340.6897 EPtot = -396475.3600 BOND = 1399.9351 ANGLE = 3629.8908 DIHED = 5376.7803 1-4 NB = 1822.5809 1-4 EEL = 24389.0917 VDWAALS = 52601.4077 EELEC = -485695.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 231788.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318133.6146 EKtot = 78070.8301 EPtot = -396204.4447 BOND = 1397.5743 ANGLE = 3780.7495 DIHED = 5416.7976 1-4 NB = 1791.8472 1-4 EEL = 24357.4454 VDWAALS = 52268.1940 EELEC = -485217.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 231789.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318133.8516 EKtot = 78152.3458 EPtot = -396286.1974 BOND = 1366.8711 ANGLE = 3764.4805 DIHED = 5415.6051 1-4 NB = 1769.8940 1-4 EEL = 24275.1812 VDWAALS = 52302.9423 EELEC = -485181.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 231790.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318137.0036 EKtot = 77960.1009 EPtot = -396097.1044 BOND = 1424.4160 ANGLE = 3733.6711 DIHED = 5358.0769 1-4 NB = 1774.7524 1-4 EEL = 24303.8965 VDWAALS = 52178.7968 EELEC = -484870.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 231791.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318135.3495 EKtot = 78344.9001 EPtot = -396480.2496 BOND = 1393.1130 ANGLE = 3629.4955 DIHED = 5392.8890 1-4 NB = 1780.7111 1-4 EEL = 24336.4687 VDWAALS = 52508.0223 EELEC = -485520.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 231792.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318134.6709 EKtot = 78053.6128 EPtot = -396188.2837 BOND = 1402.6287 ANGLE = 3680.1047 DIHED = 5395.2095 1-4 NB = 1789.2825 1-4 EEL = 24317.1359 VDWAALS = 52470.6903 EELEC = -485243.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 231793.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318134.1602 EKtot = 77976.8714 EPtot = -396111.0316 BOND = 1391.6684 ANGLE = 3742.7885 DIHED = 5343.2658 1-4 NB = 1784.9225 1-4 EEL = 24341.0514 VDWAALS = 52493.6603 EELEC = -485208.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6335E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 231794.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318133.5027 EKtot = 77804.2748 EPtot = -395937.7775 BOND = 1391.7241 ANGLE = 3699.6617 DIHED = 5429.6398 1-4 NB = 1809.1280 1-4 EEL = 24336.1503 VDWAALS = 52313.3035 EELEC = -484917.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 231795.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318134.3379 EKtot = 78271.9838 EPtot = -396406.3217 BOND = 1386.9546 ANGLE = 3747.0264 DIHED = 5402.3070 1-4 NB = 1778.3927 1-4 EEL = 24374.4377 VDWAALS = 52504.6424 EELEC = -485600.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 231796.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318134.6316 EKtot = 77944.9589 EPtot = -396079.5905 BOND = 1423.3758 ANGLE = 3705.3184 DIHED = 5356.2037 1-4 NB = 1768.0974 1-4 EEL = 24368.9516 VDWAALS = 52333.2507 EELEC = -485034.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 231797.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318134.5122 EKtot = 78520.5481 EPtot = -396655.0603 BOND = 1439.4765 ANGLE = 3678.9810 DIHED = 5349.8694 1-4 NB = 1788.2075 1-4 EEL = 24353.7917 VDWAALS = 52381.4249 EELEC = -485646.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 231798.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318136.6879 EKtot = 78027.1267 EPtot = -396163.8146 BOND = 1431.7396 ANGLE = 3682.9035 DIHED = 5339.3103 1-4 NB = 1789.4676 1-4 EEL = 24323.7814 VDWAALS = 52595.5541 EELEC = -485326.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 231799.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318134.4319 EKtot = 78078.1694 EPtot = -396212.6014 BOND = 1394.8900 ANGLE = 3720.9551 DIHED = 5390.1731 1-4 NB = 1821.7796 1-4 EEL = 24389.2322 VDWAALS = 52609.8441 EELEC = -485539.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 231800.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318135.1087 EKtot = 78237.4523 EPtot = -396372.5611 BOND = 1426.4785 ANGLE = 3655.7819 DIHED = 5397.2587 1-4 NB = 1757.3261 1-4 EEL = 24340.3699 VDWAALS = 52610.3062 EELEC = -485560.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 231800.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318135.9371 EKtot = 78103.2941 EPtot = -396239.2313 BOND = 1392.0864 ANGLE = 3710.5699 DIHED = 5389.1122 1-4 NB = 1788.9167 1-4 EEL = 24348.4722 VDWAALS = 52457.2951 EELEC = -485325.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7766E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 231800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 1.0084 EKtot = 178.1211 EPtot = 178.4752 BOND = 29.8056 ANGLE = 48.4407 DIHED = 24.8415 1-4 NB = 17.9062 1-4 EEL = 43.8238 VDWAALS = 311.2346 EELEC = 394.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1398 Ewald error estimate: 0.4587E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9374.22 31.49 | Nonbond 19691.50 66.14 | Bond 3.60 0.01 | Angle 28.41 0.10 | Dihedral 112.21 0.38 | Shake 148.07 0.50 | RunMD 411.53 1.38 | Other 1.35 0.00 | ------------------------------ | Total 29770.89 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.95 3.00 | Build List 918.71 3.09 | --------------------------------- | Total 1811.66 6.09 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11363.03 38.17 | Exclude Masked 233.83 0.79 | Other 1240.06 4.17 | --------------------------------- | Total 12836.92 43.12 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 359.41 1.21 | Grid Charges 288.00 0.97 | Scalar Sum 1308.54 4.40 | Gradient Sum 466.94 1.57 | FFT 2563.04 8.61 | --------------------------------- | Total 4985.91 16.75 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.21 0.16 | Image Reassign 10.21 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.49 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31257.15 seconds | Master Total CPU time: 31258.15 seconds 8.68 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31339 seconds | Master Total wall time: 31340 seconds 8.71 hours