------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/04/2009 at 03:14:05 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod340.out | INPCRD: 123_1SVT_chainA_apo_prod339.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod340.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod340.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 =333800.000 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) = 333801.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318040.3493 EKtot = 77952.5375 EPtot = -395992.8868 BOND = 1386.8163 ANGLE = 3710.7741 DIHED = 5434.4939 1-4 NB = 1793.6965 1-4 EEL = 24377.8446 VDWAALS = 52176.2522 EELEC = -484872.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 333802.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318041.8094 EKtot = 78049.7035 EPtot = -396091.5129 BOND = 1396.8190 ANGLE = 3699.3757 DIHED = 5358.2164 1-4 NB = 1787.1638 1-4 EEL = 24426.8968 VDWAALS = 52486.1565 EELEC = -485246.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 333803.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.8476 EKtot = 78143.1886 EPtot = -396185.0361 BOND = 1389.0728 ANGLE = 3647.5714 DIHED = 5406.8250 1-4 NB = 1796.2136 1-4 EEL = 24307.0682 VDWAALS = 52330.9859 EELEC = -485062.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 333804.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318041.8255 EKtot = 78095.2103 EPtot = -396137.0358 BOND = 1391.1629 ANGLE = 3652.1919 DIHED = 5426.2843 1-4 NB = 1807.7855 1-4 EEL = 24387.0738 VDWAALS = 51893.5797 EELEC = -484695.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 333805.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318040.6641 EKtot = 78320.1030 EPtot = -396360.7671 BOND = 1386.6624 ANGLE = 3740.3926 DIHED = 5406.7534 1-4 NB = 1784.5141 1-4 EEL = 24429.0550 VDWAALS = 52532.0153 EELEC = -485640.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 333806.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318040.7186 EKtot = 78254.1037 EPtot = -396294.8223 BOND = 1383.9498 ANGLE = 3774.6205 DIHED = 5417.4380 1-4 NB = 1792.6511 1-4 EEL = 24321.3465 VDWAALS = 52486.0541 EELEC = -485470.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 333807.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318040.8773 EKtot = 78315.3668 EPtot = -396356.2441 BOND = 1391.1592 ANGLE = 3698.2834 DIHED = 5393.4402 1-4 NB = 1759.8147 1-4 EEL = 24395.6531 VDWAALS = 52301.4992 EELEC = -485296.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 333808.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -318042.2866 EKtot = 78608.2488 EPtot = -396650.5353 BOND = 1374.2364 ANGLE = 3774.0949 DIHED = 5378.2810 1-4 NB = 1787.1943 1-4 EEL = 24400.4000 VDWAALS = 52591.4417 EELEC = -485956.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 333809.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318040.6466 EKtot = 78068.4940 EPtot = -396109.1407 BOND = 1371.2402 ANGLE = 3645.8860 DIHED = 5371.8859 1-4 NB = 1811.6553 1-4 EEL = 24450.5863 VDWAALS = 52229.0495 EELEC = -484989.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 333810.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318037.8426 EKtot = 77927.6471 EPtot = -395965.4897 BOND = 1403.7889 ANGLE = 3702.7768 DIHED = 5398.5714 1-4 NB = 1805.2085 1-4 EEL = 24397.2385 VDWAALS = 52441.6340 EELEC = -485114.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 333811.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318040.1514 EKtot = 78198.9371 EPtot = -396239.0886 BOND = 1382.7321 ANGLE = 3691.6117 DIHED = 5413.0559 1-4 NB = 1777.5801 1-4 EEL = 24424.4546 VDWAALS = 52205.8888 EELEC = -485134.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 333812.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318040.0740 EKtot = 78249.0512 EPtot = -396289.1252 BOND = 1374.6567 ANGLE = 3724.5453 DIHED = 5360.0226 1-4 NB = 1796.3634 1-4 EEL = 24384.5046 VDWAALS = 52827.1651 EELEC = -485756.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 333813.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318040.3797 EKtot = 78035.4471 EPtot = -396075.8268 BOND = 1472.6429 ANGLE = 3696.3963 DIHED = 5396.1492 1-4 NB = 1777.9631 1-4 EEL = 24415.8782 VDWAALS = 52917.3481 EELEC = -485752.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 333814.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318039.9206 EKtot = 78152.2834 EPtot = -396192.2040 BOND = 1388.8147 ANGLE = 3753.0551 DIHED = 5417.8993 1-4 NB = 1799.0590 1-4 EEL = 24383.1003 VDWAALS = 52365.2160 EELEC = -485299.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 333815.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318040.4996 EKtot = 78244.7508 EPtot = -396285.2503 BOND = 1404.2457 ANGLE = 3741.9031 DIHED = 5435.6019 1-4 NB = 1768.4549 1-4 EEL = 24391.7643 VDWAALS = 52259.4100 EELEC = -485286.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 333816.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318039.7959 EKtot = 78174.4845 EPtot = -396214.2803 BOND = 1373.9566 ANGLE = 3738.7211 DIHED = 5416.5311 1-4 NB = 1776.2456 1-4 EEL = 24421.2402 VDWAALS = 52589.9577 EELEC = -485530.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 333817.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318041.4733 EKtot = 78262.9147 EPtot = -396304.3880 BOND = 1442.6373 ANGLE = 3643.1794 DIHED = 5374.4214 1-4 NB = 1790.2893 1-4 EEL = 24386.7220 VDWAALS = 52467.2649 EELEC = -485408.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 333818.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318040.3716 EKtot = 77899.0674 EPtot = -395939.4389 BOND = 1374.9319 ANGLE = 3824.2370 DIHED = 5395.7200 1-4 NB = 1801.7694 1-4 EEL = 24360.8809 VDWAALS = 52983.4075 EELEC = -485680.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 333819.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318041.5661 EKtot = 78213.4233 EPtot = -396254.9894 BOND = 1392.1829 ANGLE = 3753.0977 DIHED = 5390.4337 1-4 NB = 1843.2628 1-4 EEL = 24464.1478 VDWAALS = 52615.9914 EELEC = -485714.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 333820.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318041.9948 EKtot = 78090.3950 EPtot = -396132.3898 BOND = 1377.0072 ANGLE = 3800.8027 DIHED = 5413.8878 1-4 NB = 1818.3498 1-4 EEL = 24451.1032 VDWAALS = 52129.2959 EELEC = -485122.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 333821.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318040.3444 EKtot = 77999.5006 EPtot = -396039.8450 BOND = 1438.0219 ANGLE = 3698.7596 DIHED = 5403.1242 1-4 NB = 1809.3449 1-4 EEL = 24437.5644 VDWAALS = 52694.9947 EELEC = -485521.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 333822.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318042.5045 EKtot = 78286.0892 EPtot = -396328.5937 BOND = 1354.9591 ANGLE = 3714.6635 DIHED = 5413.6733 1-4 NB = 1796.3384 1-4 EEL = 24495.7630 VDWAALS = 52813.3779 EELEC = -485917.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 333823.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318043.3124 EKtot = 78418.3091 EPtot = -396461.6216 BOND = 1410.1220 ANGLE = 3707.1299 DIHED = 5383.6851 1-4 NB = 1778.0555 1-4 EEL = 24372.3872 VDWAALS = 52259.0188 EELEC = -485372.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 333824.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318041.4891 EKtot = 78010.5715 EPtot = -396052.0606 BOND = 1430.1152 ANGLE = 3660.5612 DIHED = 5412.7110 1-4 NB = 1788.3363 1-4 EEL = 24435.9420 VDWAALS = 52353.5750 EELEC = -485133.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 333825.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318041.2323 EKtot = 78080.1957 EPtot = -396121.4280 BOND = 1410.9941 ANGLE = 3725.8044 DIHED = 5379.2792 1-4 NB = 1810.8224 1-4 EEL = 24443.5348 VDWAALS = 51963.1871 EELEC = -484855.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 333826.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318041.5628 EKtot = 78169.6127 EPtot = -396211.1755 BOND = 1403.8442 ANGLE = 3705.9878 DIHED = 5399.0134 1-4 NB = 1802.6907 1-4 EEL = 24462.2811 VDWAALS = 53049.0785 EELEC = -486034.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 333827.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318042.1175 EKtot = 78384.0237 EPtot = -396426.1412 BOND = 1380.7754 ANGLE = 3671.7207 DIHED = 5381.8277 1-4 NB = 1799.7203 1-4 EEL = 24528.0732 VDWAALS = 52479.1952 EELEC = -485667.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 333828.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318040.1480 EKtot = 78476.0231 EPtot = -396516.1711 BOND = 1340.5523 ANGLE = 3771.1619 DIHED = 5360.6484 1-4 NB = 1810.6361 1-4 EEL = 24389.5927 VDWAALS = 52397.5152 EELEC = -485586.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 333829.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318043.0843 EKtot = 78179.4156 EPtot = -396222.4999 BOND = 1373.6119 ANGLE = 3635.6479 DIHED = 5404.1848 1-4 NB = 1812.6720 1-4 EEL = 24367.7715 VDWAALS = 52056.1729 EELEC = -484872.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 333830.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318041.9836 EKtot = 78124.9506 EPtot = -396166.9343 BOND = 1365.1713 ANGLE = 3674.9074 DIHED = 5401.1949 1-4 NB = 1797.8144 1-4 EEL = 24410.7227 VDWAALS = 52607.0668 EELEC = -485423.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 333831.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318041.4333 EKtot = 78050.3381 EPtot = -396091.7714 BOND = 1412.9269 ANGLE = 3726.8391 DIHED = 5367.3356 1-4 NB = 1806.3371 1-4 EEL = 24383.5456 VDWAALS = 52355.3867 EELEC = -485144.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 333832.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318040.8274 EKtot = 77845.6603 EPtot = -395886.4878 BOND = 1374.5063 ANGLE = 3805.9529 DIHED = 5379.0290 1-4 NB = 1785.5657 1-4 EEL = 24385.2520 VDWAALS = 51921.2877 EELEC = -484538.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 333833.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318043.0158 EKtot = 78119.1146 EPtot = -396162.1304 BOND = 1420.9581 ANGLE = 3722.0775 DIHED = 5410.4653 1-4 NB = 1822.2778 1-4 EEL = 24433.4713 VDWAALS = 52253.6303 EELEC = -485225.0107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 333834.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318039.6739 EKtot = 78120.1251 EPtot = -396159.7990 BOND = 1420.6648 ANGLE = 3701.8389 DIHED = 5386.0499 1-4 NB = 1778.3069 1-4 EEL = 24389.5858 VDWAALS = 52493.0103 EELEC = -485329.2556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 333835.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318040.9093 EKtot = 78181.0698 EPtot = -396221.9791 BOND = 1433.9770 ANGLE = 3733.9085 DIHED = 5399.4474 1-4 NB = 1780.8005 1-4 EEL = 24430.3713 VDWAALS = 52116.5831 EELEC = -485117.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 333836.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318040.5554 EKtot = 78252.3961 EPtot = -396292.9514 BOND = 1383.8766 ANGLE = 3818.4481 DIHED = 5414.4718 1-4 NB = 1768.5704 1-4 EEL = 24351.3428 VDWAALS = 52526.9798 EELEC = -485556.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 333837.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318043.3047 EKtot = 78172.1680 EPtot = -396215.4727 BOND = 1408.1355 ANGLE = 3651.4666 DIHED = 5376.2045 1-4 NB = 1811.3802 1-4 EEL = 24401.2629 VDWAALS = 53023.2555 EELEC = -485887.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 333838.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318041.6148 EKtot = 78405.7951 EPtot = -396447.4099 BOND = 1430.9678 ANGLE = 3752.1278 DIHED = 5432.3314 1-4 NB = 1798.9424 1-4 EEL = 24402.2484 VDWAALS = 52502.9355 EELEC = -485766.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 333839.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318041.5257 EKtot = 78308.1754 EPtot = -396349.7011 BOND = 1437.3062 ANGLE = 3751.9847 DIHED = 5416.4832 1-4 NB = 1771.8033 1-4 EEL = 24347.9137 VDWAALS = 52522.4382 EELEC = -485597.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 333840.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318041.8877 EKtot = 78357.4207 EPtot = -396399.3084 BOND = 1393.1116 ANGLE = 3771.3995 DIHED = 5386.2497 1-4 NB = 1784.0587 1-4 EEL = 24350.7708 VDWAALS = 53129.2025 EELEC = -486214.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 333841.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318041.6603 EKtot = 77998.8087 EPtot = -396040.4690 BOND = 1400.9144 ANGLE = 3731.9747 DIHED = 5438.6007 1-4 NB = 1831.7553 1-4 EEL = 24445.9096 VDWAALS = 52534.6817 EELEC = -485424.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 333842.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318041.9106 EKtot = 78341.5891 EPtot = -396383.4997 BOND = 1408.8970 ANGLE = 3709.5994 DIHED = 5418.0295 1-4 NB = 1824.0763 1-4 EEL = 24404.3492 VDWAALS = 52903.4540 EELEC = -486051.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 333843.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318042.0174 EKtot = 78304.7157 EPtot = -396346.7332 BOND = 1349.1469 ANGLE = 3742.8633 DIHED = 5410.6887 1-4 NB = 1798.9950 1-4 EEL = 24366.2225 VDWAALS = 52807.4890 EELEC = -485822.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6043E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 333844.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318040.5363 EKtot = 78099.6010 EPtot = -396140.1373 BOND = 1410.0833 ANGLE = 3771.8198 DIHED = 5433.7707 1-4 NB = 1783.3486 1-4 EEL = 24356.9050 VDWAALS = 52879.2074 EELEC = -485775.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 333845.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318040.8207 EKtot = 78268.6413 EPtot = -396309.4619 BOND = 1405.5752 ANGLE = 3733.6176 DIHED = 5415.9075 1-4 NB = 1809.0055 1-4 EEL = 24375.0293 VDWAALS = 52454.6457 EELEC = -485503.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 333846.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318040.0024 EKtot = 78265.8921 EPtot = -396305.8945 BOND = 1437.6642 ANGLE = 3753.7746 DIHED = 5404.9879 1-4 NB = 1781.2920 1-4 EEL = 24381.6900 VDWAALS = 52565.6042 EELEC = -485630.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 333847.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318041.2079 EKtot = 78087.9170 EPtot = -396129.1249 BOND = 1360.8084 ANGLE = 3701.8119 DIHED = 5431.4018 1-4 NB = 1847.3147 1-4 EEL = 24447.5817 VDWAALS = 52233.0324 EELEC = -485151.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 333848.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318041.2913 EKtot = 78149.9923 EPtot = -396191.2836 BOND = 1377.8166 ANGLE = 3683.9167 DIHED = 5415.4998 1-4 NB = 1787.7862 1-4 EEL = 24414.1920 VDWAALS = 52717.1972 EELEC = -485587.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 333849.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318043.2158 EKtot = 78327.3064 EPtot = -396370.5222 BOND = 1420.9497 ANGLE = 3671.8001 DIHED = 5381.5166 1-4 NB = 1811.3731 1-4 EEL = 24440.9528 VDWAALS = 52165.3140 EELEC = -485262.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 333850.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318042.0024 EKtot = 77858.5346 EPtot = -395900.5370 BOND = 1393.0389 ANGLE = 3771.5972 DIHED = 5430.9545 1-4 NB = 1818.3292 1-4 EEL = 24415.7238 VDWAALS = 52328.7539 EELEC = -485058.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 333851.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318041.1775 EKtot = 78049.3367 EPtot = -396090.5143 BOND = 1416.8430 ANGLE = 3710.1768 DIHED = 5393.5698 1-4 NB = 1797.6062 1-4 EEL = 24428.1965 VDWAALS = 52146.1229 EELEC = -484983.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 333852.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318039.8637 EKtot = 78075.4434 EPtot = -396115.3071 BOND = 1356.0524 ANGLE = 3684.3782 DIHED = 5409.2416 1-4 NB = 1789.4062 1-4 EEL = 24371.0162 VDWAALS = 52466.7086 EELEC = -485192.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 333853.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318039.6150 EKtot = 78106.9188 EPtot = -396146.5338 BOND = 1372.0534 ANGLE = 3736.6374 DIHED = 5423.1022 1-4 NB = 1802.1935 1-4 EEL = 24351.8158 VDWAALS = 52610.7067 EELEC = -485443.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 333854.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318041.9185 EKtot = 78037.3918 EPtot = -396079.3102 BOND = 1375.6458 ANGLE = 3709.8033 DIHED = 5380.3288 1-4 NB = 1804.2407 1-4 EEL = 24441.6971 VDWAALS = 51949.9131 EELEC = -484740.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 333855.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318042.1391 EKtot = 78299.6437 EPtot = -396341.7828 BOND = 1403.1537 ANGLE = 3700.0899 DIHED = 5412.0237 1-4 NB = 1801.3619 1-4 EEL = 24442.1131 VDWAALS = 51963.7618 EELEC = -485064.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 333856.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318040.4920 EKtot = 77780.0533 EPtot = -395820.5454 BOND = 1379.6631 ANGLE = 3665.6732 DIHED = 5399.3892 1-4 NB = 1828.1956 1-4 EEL = 24444.5527 VDWAALS = 52303.1483 EELEC = -484841.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 333857.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318039.5568 EKtot = 77931.6779 EPtot = -395971.2347 BOND = 1429.5911 ANGLE = 3710.9725 DIHED = 5406.1762 1-4 NB = 1781.5203 1-4 EEL = 24331.5114 VDWAALS = 52435.6240 EELEC = -485066.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 333858.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318039.6589 EKtot = 78009.6031 EPtot = -396049.2620 BOND = 1413.7629 ANGLE = 3774.1780 DIHED = 5425.2073 1-4 NB = 1794.4794 1-4 EEL = 24431.3688 VDWAALS = 52300.4280 EELEC = -485188.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 333859.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318040.6674 EKtot = 77954.6772 EPtot = -395995.3446 BOND = 1419.9580 ANGLE = 3726.5382 DIHED = 5462.2688 1-4 NB = 1786.5720 1-4 EEL = 24388.0505 VDWAALS = 52585.3203 EELEC = -485364.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 333860.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318040.9842 EKtot = 77915.7000 EPtot = -395956.6842 BOND = 1377.6045 ANGLE = 3713.3396 DIHED = 5397.6294 1-4 NB = 1790.1191 1-4 EEL = 24358.9157 VDWAALS = 52553.2001 EELEC = -485147.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 333861.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318041.0872 EKtot = 78142.3116 EPtot = -396183.3987 BOND = 1413.9386 ANGLE = 3659.5954 DIHED = 5403.4141 1-4 NB = 1824.9681 1-4 EEL = 24448.2491 VDWAALS = 52519.3772 EELEC = -485452.9413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 333862.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.6322 EKtot = 78163.0841 EPtot = -396203.7163 BOND = 1339.2443 ANGLE = 3750.1245 DIHED = 5445.1103 1-4 NB = 1785.7301 1-4 EEL = 24427.9925 VDWAALS = 52683.0614 EELEC = -485634.9793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 333863.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318041.4281 EKtot = 78047.4041 EPtot = -396088.8323 BOND = 1340.9458 ANGLE = 3682.3264 DIHED = 5395.9414 1-4 NB = 1802.9749 1-4 EEL = 24373.5172 VDWAALS = 52572.8305 EELEC = -485257.3686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 333864.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318040.5377 EKtot = 77855.0382 EPtot = -395895.5759 BOND = 1414.9307 ANGLE = 3665.0608 DIHED = 5434.1018 1-4 NB = 1824.9615 1-4 EEL = 24386.5648 VDWAALS = 52735.4291 EELEC = -485356.6247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 333865.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318039.2693 EKtot = 77811.2459 EPtot = -395850.5152 BOND = 1405.3937 ANGLE = 3678.7809 DIHED = 5382.3270 1-4 NB = 1803.0602 1-4 EEL = 24428.5144 VDWAALS = 52391.0367 EELEC = -484939.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3871E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 333866.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318039.6810 EKtot = 78144.4320 EPtot = -396184.1130 BOND = 1370.5526 ANGLE = 3682.0333 DIHED = 5337.1011 1-4 NB = 1809.1038 1-4 EEL = 24382.5364 VDWAALS = 52520.5157 EELEC = -485285.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 333867.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318039.1845 EKtot = 78007.8208 EPtot = -396047.0053 BOND = 1365.7900 ANGLE = 3708.4292 DIHED = 5414.7666 1-4 NB = 1811.2128 1-4 EEL = 24327.5303 VDWAALS = 52263.1424 EELEC = -484937.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 333868.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318039.4123 EKtot = 78198.5510 EPtot = -396237.9634 BOND = 1359.5657 ANGLE = 3675.7115 DIHED = 5431.4262 1-4 NB = 1823.3344 1-4 EEL = 24359.2231 VDWAALS = 52596.6483 EELEC = -485483.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 333869.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318037.5997 EKtot = 78035.2085 EPtot = -396072.8082 BOND = 1418.5115 ANGLE = 3722.4351 DIHED = 5391.2479 1-4 NB = 1792.7261 1-4 EEL = 24407.2282 VDWAALS = 52241.4687 EELEC = -485046.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 333870.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318040.9405 EKtot = 78174.1644 EPtot = -396215.1049 BOND = 1345.1120 ANGLE = 3678.0768 DIHED = 5410.6210 1-4 NB = 1811.6169 1-4 EEL = 24420.4616 VDWAALS = 52625.3159 EELEC = -485506.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 333871.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318039.8281 EKtot = 78322.8181 EPtot = -396362.6462 BOND = 1347.0375 ANGLE = 3676.8254 DIHED = 5423.5654 1-4 NB = 1807.4357 1-4 EEL = 24451.2957 VDWAALS = 52301.0824 EELEC = -485369.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 333872.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318040.2956 EKtot = 78369.2213 EPtot = -396409.5169 BOND = 1407.7437 ANGLE = 3684.1388 DIHED = 5371.9643 1-4 NB = 1798.2495 1-4 EEL = 24405.8415 VDWAALS = 52396.1736 EELEC = -485473.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 333873.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318039.5587 EKtot = 77923.1990 EPtot = -395962.7578 BOND = 1387.3653 ANGLE = 3713.1689 DIHED = 5400.9379 1-4 NB = 1791.3900 1-4 EEL = 24364.8841 VDWAALS = 52293.2090 EELEC = -484913.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 333874.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318039.6495 EKtot = 77978.2896 EPtot = -396017.9391 BOND = 1375.9962 ANGLE = 3725.1860 DIHED = 5387.5603 1-4 NB = 1788.5620 1-4 EEL = 24454.6703 VDWAALS = 52557.0321 EELEC = -485306.9460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 333875.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318039.5710 EKtot = 78134.2573 EPtot = -396173.8283 BOND = 1360.8353 ANGLE = 3695.9205 DIHED = 5426.0062 1-4 NB = 1837.8826 1-4 EEL = 24409.5601 VDWAALS = 52514.7193 EELEC = -485418.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 333876.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318040.7076 EKtot = 77999.7887 EPtot = -396040.4963 BOND = 1361.1715 ANGLE = 3673.4328 DIHED = 5384.4145 1-4 NB = 1810.1282 1-4 EEL = 24386.6665 VDWAALS = 52850.9590 EELEC = -485507.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 333877.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318040.3683 EKtot = 78205.6423 EPtot = -396246.0105 BOND = 1380.1245 ANGLE = 3669.6782 DIHED = 5401.0125 1-4 NB = 1781.6340 1-4 EEL = 24389.8171 VDWAALS = 52896.3462 EELEC = -485764.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 333878.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -318041.5103 EKtot = 78606.2462 EPtot = -396647.7565 BOND = 1339.7447 ANGLE = 3634.9036 DIHED = 5410.9002 1-4 NB = 1838.1470 1-4 EEL = 24491.1412 VDWAALS = 51952.1005 EELEC = -485314.6938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 333879.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318041.6765 EKtot = 78035.4235 EPtot = -396077.1000 BOND = 1391.2440 ANGLE = 3704.8003 DIHED = 5357.5169 1-4 NB = 1806.2771 1-4 EEL = 24418.1131 VDWAALS = 51950.8406 EELEC = -484705.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 333880.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318042.9029 EKtot = 78341.7106 EPtot = -396384.6135 BOND = 1377.5918 ANGLE = 3696.0718 DIHED = 5447.2852 1-4 NB = 1780.7746 1-4 EEL = 24331.9875 VDWAALS = 53120.2963 EELEC = -486138.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 333881.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318041.1180 EKtot = 78366.9606 EPtot = -396408.0785 BOND = 1406.1413 ANGLE = 3732.7125 DIHED = 5458.2902 1-4 NB = 1797.4592 1-4 EEL = 24376.5602 VDWAALS = 52265.5288 EELEC = -485444.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 333882.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -318038.4139 EKtot = 77686.6844 EPtot = -395725.0983 BOND = 1405.3530 ANGLE = 3801.3192 DIHED = 5414.6412 1-4 NB = 1770.3571 1-4 EEL = 24305.8530 VDWAALS = 51796.7851 EELEC = -484219.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 333883.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318040.6606 EKtot = 78410.2567 EPtot = -396450.9173 BOND = 1351.7572 ANGLE = 3802.8757 DIHED = 5434.1651 1-4 NB = 1833.5056 1-4 EEL = 24368.4931 VDWAALS = 52362.7598 EELEC = -485604.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 333884.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318041.3871 EKtot = 78069.1741 EPtot = -396110.5612 BOND = 1416.3422 ANGLE = 3729.7618 DIHED = 5391.2329 1-4 NB = 1781.2599 1-4 EEL = 24385.4828 VDWAALS = 52866.9442 EELEC = -485681.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 333885.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318042.2675 EKtot = 78308.2529 EPtot = -396350.5204 BOND = 1391.5424 ANGLE = 3684.8775 DIHED = 5439.0615 1-4 NB = 1809.1409 1-4 EEL = 24385.2200 VDWAALS = 52237.1255 EELEC = -485297.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 333886.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318042.5016 EKtot = 78170.4258 EPtot = -396212.9273 BOND = 1406.0188 ANGLE = 3726.3716 DIHED = 5425.0012 1-4 NB = 1804.6613 1-4 EEL = 24414.3119 VDWAALS = 51611.3813 EELEC = -484600.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 333887.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318039.7010 EKtot = 78126.1330 EPtot = -396165.8339 BOND = 1483.4337 ANGLE = 3714.9294 DIHED = 5418.0389 1-4 NB = 1786.5032 1-4 EEL = 24349.9469 VDWAALS = 52877.7304 EELEC = -485796.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 333888.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -318040.4474 EKtot = 78617.2893 EPtot = -396657.7366 BOND = 1375.4495 ANGLE = 3807.2370 DIHED = 5389.8837 1-4 NB = 1791.2066 1-4 EEL = 24405.6117 VDWAALS = 52451.5620 EELEC = -485878.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 333889.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318042.3435 EKtot = 78086.3923 EPtot = -396128.7359 BOND = 1427.9806 ANGLE = 3733.9972 DIHED = 5391.8527 1-4 NB = 1781.4565 1-4 EEL = 24327.4465 VDWAALS = 52783.2390 EELEC = -485574.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 333890.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318039.7141 EKtot = 78241.6621 EPtot = -396281.3762 BOND = 1406.4118 ANGLE = 3778.2512 DIHED = 5417.9108 1-4 NB = 1765.8269 1-4 EEL = 24365.3720 VDWAALS = 52845.2286 EELEC = -485860.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 333891.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318040.7607 EKtot = 78487.3230 EPtot = -396528.0837 BOND = 1452.8504 ANGLE = 3633.4804 DIHED = 5375.5748 1-4 NB = 1775.1702 1-4 EEL = 24324.6771 VDWAALS = 52168.9043 EELEC = -485258.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 333892.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318041.4451 EKtot = 78362.7788 EPtot = -396404.2238 BOND = 1361.7246 ANGLE = 3767.2436 DIHED = 5396.1379 1-4 NB = 1798.8730 1-4 EEL = 24418.9079 VDWAALS = 53119.7345 EELEC = -486266.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 333893.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318040.3049 EKtot = 78123.3092 EPtot = -396163.6141 BOND = 1423.6371 ANGLE = 3707.1663 DIHED = 5424.8464 1-4 NB = 1776.9848 1-4 EEL = 24326.2280 VDWAALS = 52688.1538 EELEC = -485510.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 333894.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318040.9748 EKtot = 78290.6967 EPtot = -396331.6715 BOND = 1377.4004 ANGLE = 3722.3900 DIHED = 5405.9460 1-4 NB = 1803.5327 1-4 EEL = 24414.6949 VDWAALS = 52641.3153 EELEC = -485696.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 333895.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318040.9677 EKtot = 78443.8792 EPtot = -396484.8469 BOND = 1456.9584 ANGLE = 3669.4058 DIHED = 5399.3574 1-4 NB = 1783.2042 1-4 EEL = 24271.2682 VDWAALS = 52903.9553 EELEC = -485968.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 333896.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318039.7395 EKtot = 78099.2960 EPtot = -396139.0355 BOND = 1451.0746 ANGLE = 3670.7687 DIHED = 5415.6872 1-4 NB = 1797.3911 1-4 EEL = 24424.2423 VDWAALS = 52725.5864 EELEC = -485623.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 333897.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318042.1786 EKtot = 78203.8861 EPtot = -396246.0647 BOND = 1404.9881 ANGLE = 3674.2685 DIHED = 5413.5756 1-4 NB = 1779.5167 1-4 EEL = 24336.1095 VDWAALS = 52318.5039 EELEC = -485173.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 333898.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318040.8237 EKtot = 78205.9526 EPtot = -396246.7763 BOND = 1436.8034 ANGLE = 3652.9961 DIHED = 5410.8869 1-4 NB = 1801.0793 1-4 EEL = 24408.8072 VDWAALS = 52520.8865 EELEC = -485478.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 333899.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318041.0833 EKtot = 78361.8808 EPtot = -396402.9641 BOND = 1397.7745 ANGLE = 3713.6228 DIHED = 5387.1400 1-4 NB = 1808.2897 1-4 EEL = 24414.7251 VDWAALS = 52352.4794 EELEC = -485476.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 333900.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318040.0900 EKtot = 78178.9079 EPtot = -396218.9979 BOND = 1368.0736 ANGLE = 3668.7794 DIHED = 5404.0699 1-4 NB = 1828.0414 1-4 EEL = 24447.1036 VDWAALS = 52521.1417 EELEC = -485456.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 333901.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318040.9498 EKtot = 78111.5182 EPtot = -396152.4680 BOND = 1368.1784 ANGLE = 3749.0748 DIHED = 5427.6896 1-4 NB = 1789.9372 1-4 EEL = 24419.4339 VDWAALS = 52098.3806 EELEC = -485005.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 333902.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.0907 EKtot = 78141.2221 EPtot = -396181.3128 BOND = 1407.4503 ANGLE = 3776.3263 DIHED = 5363.0397 1-4 NB = 1775.0291 1-4 EEL = 24371.9755 VDWAALS = 52173.9723 EELEC = -485049.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 333903.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318042.1954 EKtot = 78286.7026 EPtot = -396328.8979 BOND = 1366.1857 ANGLE = 3695.8413 DIHED = 5451.6085 1-4 NB = 1790.2924 1-4 EEL = 24416.8468 VDWAALS = 52577.7375 EELEC = -485627.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 333904.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318038.6164 EKtot = 77857.3277 EPtot = -395895.9440 BOND = 1430.4739 ANGLE = 3753.6907 DIHED = 5402.7016 1-4 NB = 1760.8448 1-4 EEL = 24400.3741 VDWAALS = 53005.9381 EELEC = -485649.9673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 333905.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318039.7444 EKtot = 77932.1984 EPtot = -395971.9428 BOND = 1372.3638 ANGLE = 3689.7044 DIHED = 5391.0257 1-4 NB = 1820.4610 1-4 EEL = 24429.6913 VDWAALS = 52710.6867 EELEC = -485385.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 333906.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318039.9417 EKtot = 78114.4840 EPtot = -396154.4257 BOND = 1411.9713 ANGLE = 3699.1045 DIHED = 5424.7510 1-4 NB = 1787.8901 1-4 EEL = 24363.9188 VDWAALS = 52215.8066 EELEC = -485057.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 333907.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.0923 EKtot = 78131.3716 EPtot = -396171.4639 BOND = 1371.7684 ANGLE = 3781.9420 DIHED = 5412.9634 1-4 NB = 1823.4881 1-4 EEL = 24397.7224 VDWAALS = 52401.1238 EELEC = -485360.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 333908.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.9989 EKtot = 78143.9472 EPtot = -396184.9461 BOND = 1405.1084 ANGLE = 3748.0964 DIHED = 5359.6585 1-4 NB = 1787.7694 1-4 EEL = 24357.7231 VDWAALS = 51969.3088 EELEC = -484812.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 333909.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318041.8333 EKtot = 78318.7945 EPtot = -396360.6279 BOND = 1416.2667 ANGLE = 3762.6809 DIHED = 5418.3509 1-4 NB = 1785.3085 1-4 EEL = 24358.3709 VDWAALS = 52720.8059 EELEC = -485822.4117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 333910.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318041.1203 EKtot = 78041.7772 EPtot = -396082.8975 BOND = 1403.3594 ANGLE = 3713.4977 DIHED = 5382.7342 1-4 NB = 1785.7776 1-4 EEL = 24389.0215 VDWAALS = 52858.9113 EELEC = -485616.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 333911.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318041.0335 EKtot = 77958.2346 EPtot = -395999.2682 BOND = 1404.1304 ANGLE = 3768.3206 DIHED = 5412.9451 1-4 NB = 1782.3522 1-4 EEL = 24327.8367 VDWAALS = 52149.0543 EELEC = -484843.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 333912.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318041.8554 EKtot = 78120.4676 EPtot = -396162.3230 BOND = 1360.1211 ANGLE = 3650.1902 DIHED = 5447.2351 1-4 NB = 1801.6962 1-4 EEL = 24362.0263 VDWAALS = 52968.0838 EELEC = -485751.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 333913.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.4192 EKtot = 78120.5092 EPtot = -396160.9284 BOND = 1392.8715 ANGLE = 3631.0416 DIHED = 5411.0547 1-4 NB = 1823.2432 1-4 EEL = 24398.0424 VDWAALS = 52429.3428 EELEC = -485246.5245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 333914.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318039.8942 EKtot = 78131.4127 EPtot = -396171.3069 BOND = 1316.0145 ANGLE = 3697.9386 DIHED = 5412.6682 1-4 NB = 1801.4373 1-4 EEL = 24414.1266 VDWAALS = 53016.8509 EELEC = -485830.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 333915.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318040.1368 EKtot = 77961.7108 EPtot = -396001.8477 BOND = 1371.0463 ANGLE = 3745.2294 DIHED = 5421.7971 1-4 NB = 1827.8204 1-4 EEL = 24374.2351 VDWAALS = 52180.8367 EELEC = -484922.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7907E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 333916.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318041.2015 EKtot = 78207.9623 EPtot = -396249.1638 BOND = 1401.5829 ANGLE = 3703.2698 DIHED = 5387.8340 1-4 NB = 1772.7544 1-4 EEL = 24393.8992 VDWAALS = 52622.0946 EELEC = -485530.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 333917.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318039.7195 EKtot = 78116.3729 EPtot = -396156.0924 BOND = 1401.2815 ANGLE = 3748.8866 DIHED = 5354.2701 1-4 NB = 1779.5249 1-4 EEL = 24407.0445 VDWAALS = 52234.4511 EELEC = -485081.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 333918.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318040.7872 EKtot = 78363.8259 EPtot = -396404.6130 BOND = 1400.0835 ANGLE = 3620.7847 DIHED = 5396.9423 1-4 NB = 1831.3312 1-4 EEL = 24416.4174 VDWAALS = 52687.0884 EELEC = -485757.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 333919.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318038.3390 EKtot = 77861.0651 EPtot = -395899.4041 BOND = 1372.4069 ANGLE = 3694.8586 DIHED = 5432.4353 1-4 NB = 1795.4242 1-4 EEL = 24449.5631 VDWAALS = 52654.5497 EELEC = -485298.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 333920.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318041.9172 EKtot = 78348.6027 EPtot = -396390.5199 BOND = 1397.6113 ANGLE = 3747.0504 DIHED = 5427.7946 1-4 NB = 1769.0411 1-4 EEL = 24398.4460 VDWAALS = 53121.4757 EELEC = -486251.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 333921.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318040.6912 EKtot = 77884.1247 EPtot = -395924.8160 BOND = 1399.9100 ANGLE = 3676.8148 DIHED = 5400.3484 1-4 NB = 1830.7355 1-4 EEL = 24379.5021 VDWAALS = 52877.3058 EELEC = -485489.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 333922.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318040.1740 EKtot = 78094.0334 EPtot = -396134.2074 BOND = 1438.5845 ANGLE = 3679.4689 DIHED = 5376.7335 1-4 NB = 1808.8860 1-4 EEL = 24449.5308 VDWAALS = 52990.2155 EELEC = -485877.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 333923.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318040.8451 EKtot = 78227.2982 EPtot = -396268.1433 BOND = 1452.7775 ANGLE = 3779.7692 DIHED = 5375.4579 1-4 NB = 1800.2650 1-4 EEL = 24390.6213 VDWAALS = 52025.5300 EELEC = -485092.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 333924.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318041.1270 EKtot = 78327.5453 EPtot = -396368.6723 BOND = 1373.8514 ANGLE = 3683.2099 DIHED = 5369.8816 1-4 NB = 1798.5045 1-4 EEL = 24443.8337 VDWAALS = 52157.7056 EELEC = -485195.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 333925.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318041.2902 EKtot = 78343.1290 EPtot = -396384.4192 BOND = 1398.2023 ANGLE = 3704.4366 DIHED = 5373.9016 1-4 NB = 1793.5183 1-4 EEL = 24399.0644 VDWAALS = 52663.5989 EELEC = -485717.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 333926.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318040.4186 EKtot = 78058.4263 EPtot = -396098.8449 BOND = 1443.9040 ANGLE = 3715.8366 DIHED = 5368.6829 1-4 NB = 1813.2410 1-4 EEL = 24335.9192 VDWAALS = 52015.7885 EELEC = -484792.2172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 333927.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318040.1755 EKtot = 78229.7593 EPtot = -396269.9348 BOND = 1440.9379 ANGLE = 3782.1756 DIHED = 5387.9575 1-4 NB = 1771.4414 1-4 EEL = 24338.7042 VDWAALS = 52612.9749 EELEC = -485604.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 333928.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318041.2974 EKtot = 78192.7319 EPtot = -396234.0292 BOND = 1439.3405 ANGLE = 3721.6631 DIHED = 5433.0215 1-4 NB = 1822.6725 1-4 EEL = 24387.0746 VDWAALS = 52806.8309 EELEC = -485844.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 333929.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318039.8886 EKtot = 78218.2817 EPtot = -396258.1703 BOND = 1365.6410 ANGLE = 3769.9346 DIHED = 5428.7299 1-4 NB = 1811.3130 1-4 EEL = 24418.2890 VDWAALS = 52437.9203 EELEC = -485489.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 333930.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318039.5972 EKtot = 78266.7243 EPtot = -396306.3215 BOND = 1428.4113 ANGLE = 3737.1243 DIHED = 5449.3016 1-4 NB = 1762.6529 1-4 EEL = 24348.6281 VDWAALS = 52465.1404 EELEC = -485497.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 333931.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318040.5762 EKtot = 77960.7497 EPtot = -396001.3259 BOND = 1375.4539 ANGLE = 3723.9599 DIHED = 5440.1720 1-4 NB = 1783.3991 1-4 EEL = 24419.7440 VDWAALS = 51993.7154 EELEC = -484737.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 333932.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318041.6173 EKtot = 77957.3117 EPtot = -395998.9290 BOND = 1388.3184 ANGLE = 3671.3169 DIHED = 5393.9156 1-4 NB = 1806.8656 1-4 EEL = 24417.0165 VDWAALS = 52279.6203 EELEC = -484955.9825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 333933.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318041.0657 EKtot = 78034.5984 EPtot = -396075.6641 BOND = 1415.0464 ANGLE = 3707.8697 DIHED = 5400.4542 1-4 NB = 1797.3341 1-4 EEL = 24351.8735 VDWAALS = 52696.6858 EELEC = -485444.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 333934.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318041.6282 EKtot = 78396.9948 EPtot = -396438.6230 BOND = 1390.7320 ANGLE = 3621.6628 DIHED = 5367.1556 1-4 NB = 1805.0905 1-4 EEL = 24436.9027 VDWAALS = 52855.9269 EELEC = -485916.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 333935.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318040.5096 EKtot = 78072.1178 EPtot = -396112.6274 BOND = 1374.9539 ANGLE = 3719.8900 DIHED = 5385.8124 1-4 NB = 1806.2302 1-4 EEL = 24461.6814 VDWAALS = 52163.1739 EELEC = -485024.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 333936.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318041.8421 EKtot = 78268.8918 EPtot = -396310.7338 BOND = 1387.0995 ANGLE = 3734.9563 DIHED = 5458.6026 1-4 NB = 1784.1964 1-4 EEL = 24467.2660 VDWAALS = 52791.1452 EELEC = -485933.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 333937.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318039.7979 EKtot = 78087.0576 EPtot = -396126.8555 BOND = 1368.4657 ANGLE = 3704.3789 DIHED = 5380.6571 1-4 NB = 1775.9643 1-4 EEL = 24388.0170 VDWAALS = 52720.1698 EELEC = -485464.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 333938.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318040.8813 EKtot = 78239.4288 EPtot = -396280.3102 BOND = 1347.3058 ANGLE = 3672.3093 DIHED = 5403.8706 1-4 NB = 1809.9570 1-4 EEL = 24503.0387 VDWAALS = 52889.7908 EELEC = -485906.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 333939.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318040.7713 EKtot = 78043.5152 EPtot = -396084.2865 BOND = 1365.4968 ANGLE = 3714.9670 DIHED = 5402.0409 1-4 NB = 1779.8997 1-4 EEL = 24375.3818 VDWAALS = 52551.9233 EELEC = -485273.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 333940.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318041.0331 EKtot = 78010.8343 EPtot = -396051.8674 BOND = 1357.3137 ANGLE = 3645.4625 DIHED = 5368.6697 1-4 NB = 1819.1950 1-4 EEL = 24482.4055 VDWAALS = 52521.8033 EELEC = -485246.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 333941.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318040.4662 EKtot = 78128.5023 EPtot = -396168.9685 BOND = 1392.4887 ANGLE = 3642.7767 DIHED = 5395.1954 1-4 NB = 1819.0674 1-4 EEL = 24407.3603 VDWAALS = 52440.8842 EELEC = -485266.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 333942.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318040.7469 EKtot = 78117.3301 EPtot = -396158.0770 BOND = 1379.1922 ANGLE = 3665.7827 DIHED = 5361.2180 1-4 NB = 1764.6988 1-4 EEL = 24380.4763 VDWAALS = 52031.8846 EELEC = -484741.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 333943.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318039.8324 EKtot = 77900.5817 EPtot = -395940.4141 BOND = 1386.7020 ANGLE = 3713.0959 DIHED = 5417.8699 1-4 NB = 1790.3082 1-4 EEL = 24395.3739 VDWAALS = 52560.4609 EELEC = -485204.2248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 333944.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318039.7679 EKtot = 77926.2599 EPtot = -395966.0278 BOND = 1370.2096 ANGLE = 3680.8013 DIHED = 5395.2704 1-4 NB = 1808.7968 1-4 EEL = 24417.6757 VDWAALS = 53134.5684 EELEC = -485773.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 333945.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318040.7374 EKtot = 78152.9109 EPtot = -396193.6484 BOND = 1365.5063 ANGLE = 3625.8266 DIHED = 5425.4252 1-4 NB = 1765.1205 1-4 EEL = 24443.0800 VDWAALS = 53099.6246 EELEC = -485918.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 333946.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318038.7949 EKtot = 78066.2955 EPtot = -396105.0903 BOND = 1421.6503 ANGLE = 3676.2375 DIHED = 5382.9331 1-4 NB = 1818.5292 1-4 EEL = 24388.4486 VDWAALS = 52587.7242 EELEC = -485380.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 333947.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318038.6264 EKtot = 78105.1455 EPtot = -396143.7719 BOND = 1411.6220 ANGLE = 3716.5896 DIHED = 5399.2533 1-4 NB = 1779.3588 1-4 EEL = 24361.4618 VDWAALS = 52436.7752 EELEC = -485248.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 333948.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318041.7636 EKtot = 78333.9338 EPtot = -396375.6974 BOND = 1439.3789 ANGLE = 3686.6106 DIHED = 5404.2443 1-4 NB = 1779.1667 1-4 EEL = 24340.3368 VDWAALS = 52453.1763 EELEC = -485478.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 333949.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.0966 EKtot = 78119.5873 EPtot = -396159.6840 BOND = 1400.2831 ANGLE = 3732.1287 DIHED = 5380.8025 1-4 NB = 1786.9704 1-4 EEL = 24373.9316 VDWAALS = 52648.7880 EELEC = -485482.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 333950.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.6791 EKtot = 78130.0225 EPtot = -396170.7016 BOND = 1438.7858 ANGLE = 3715.9591 DIHED = 5346.7433 1-4 NB = 1785.0890 1-4 EEL = 24343.1551 VDWAALS = 52810.5088 EELEC = -485610.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 333951.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318039.1990 EKtot = 78367.2888 EPtot = -396406.4878 BOND = 1370.0119 ANGLE = 3752.1455 DIHED = 5405.0523 1-4 NB = 1820.4475 1-4 EEL = 24435.7027 VDWAALS = 52343.5503 EELEC = -485533.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 333952.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318039.9431 EKtot = 78280.5492 EPtot = -396320.4923 BOND = 1353.6739 ANGLE = 3672.0189 DIHED = 5403.6687 1-4 NB = 1799.7078 1-4 EEL = 24351.9473 VDWAALS = 52769.1047 EELEC = -485670.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 333953.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318040.1368 EKtot = 77730.6608 EPtot = -395770.7976 BOND = 1364.5783 ANGLE = 3663.1010 DIHED = 5410.9756 1-4 NB = 1778.4902 1-4 EEL = 24365.4492 VDWAALS = 52605.4756 EELEC = -484958.8675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 333954.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318039.7989 EKtot = 78034.3659 EPtot = -396074.1648 BOND = 1396.7678 ANGLE = 3708.2089 DIHED = 5407.0677 1-4 NB = 1767.1952 1-4 EEL = 24390.1147 VDWAALS = 52651.4951 EELEC = -485395.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 333955.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318039.7783 EKtot = 78289.3863 EPtot = -396329.1646 BOND = 1344.1724 ANGLE = 3751.4559 DIHED = 5413.8463 1-4 NB = 1791.8820 1-4 EEL = 24364.6564 VDWAALS = 52815.3806 EELEC = -485810.5583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 333956.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318040.8637 EKtot = 78203.0596 EPtot = -396243.9233 BOND = 1406.5162 ANGLE = 3570.6130 DIHED = 5383.3559 1-4 NB = 1791.4933 1-4 EEL = 24422.8009 VDWAALS = 53206.0528 EELEC = -486024.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 333957.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318040.4436 EKtot = 77968.6748 EPtot = -396009.1184 BOND = 1341.6527 ANGLE = 3728.2339 DIHED = 5447.1186 1-4 NB = 1788.7368 1-4 EEL = 24385.0360 VDWAALS = 52935.0653 EELEC = -485634.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 333958.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -318041.2673 EKtot = 78651.2485 EPtot = -396692.5158 BOND = 1401.0223 ANGLE = 3661.9678 DIHED = 5389.3823 1-4 NB = 1797.7202 1-4 EEL = 24442.1024 VDWAALS = 51676.2932 EELEC = -485061.0039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 333959.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318039.5643 EKtot = 77905.9381 EPtot = -395945.5024 BOND = 1378.5139 ANGLE = 3686.4727 DIHED = 5373.3346 1-4 NB = 1792.9022 1-4 EEL = 24348.7668 VDWAALS = 52328.4880 EELEC = -484853.9805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 333960.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318039.6440 EKtot = 78230.8729 EPtot = -396270.5169 BOND = 1356.3304 ANGLE = 3689.5764 DIHED = 5379.3402 1-4 NB = 1797.6144 1-4 EEL = 24380.8786 VDWAALS = 52988.7599 EELEC = -485863.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 333961.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318039.9400 EKtot = 78335.7221 EPtot = -396375.6620 BOND = 1387.8323 ANGLE = 3681.0127 DIHED = 5396.4522 1-4 NB = 1800.0362 1-4 EEL = 24348.3150 VDWAALS = 52971.1284 EELEC = -485960.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 333962.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318039.6365 EKtot = 78195.5551 EPtot = -396235.1916 BOND = 1366.6172 ANGLE = 3689.1673 DIHED = 5444.3137 1-4 NB = 1796.4519 1-4 EEL = 24404.9445 VDWAALS = 52223.5339 EELEC = -485160.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 333963.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318039.5099 EKtot = 78466.5303 EPtot = -396506.0402 BOND = 1382.1433 ANGLE = 3658.5964 DIHED = 5392.7730 1-4 NB = 1797.1767 1-4 EEL = 24377.3838 VDWAALS = 52769.6149 EELEC = -485883.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 333964.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318040.3014 EKtot = 78296.4837 EPtot = -396336.7852 BOND = 1363.0121 ANGLE = 3672.9418 DIHED = 5430.2314 1-4 NB = 1774.8238 1-4 EEL = 24317.9506 VDWAALS = 51878.6700 EELEC = -484774.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 333965.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318039.1504 EKtot = 78108.2123 EPtot = -396147.3627 BOND = 1350.7000 ANGLE = 3701.4280 DIHED = 5398.6250 1-4 NB = 1815.5932 1-4 EEL = 24325.7725 VDWAALS = 52483.7323 EELEC = -485223.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 333966.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318038.7513 EKtot = 78219.2198 EPtot = -396257.9711 BOND = 1455.1966 ANGLE = 3656.4258 DIHED = 5372.3420 1-4 NB = 1804.5208 1-4 EEL = 24392.4515 VDWAALS = 52215.4581 EELEC = -485154.3660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 333967.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318039.1048 EKtot = 78297.9016 EPtot = -396337.0064 BOND = 1349.3080 ANGLE = 3684.2800 DIHED = 5398.8509 1-4 NB = 1822.2139 1-4 EEL = 24347.4685 VDWAALS = 52534.5156 EELEC = -485473.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 333968.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318039.1824 EKtot = 78158.2360 EPtot = -396197.4183 BOND = 1362.1257 ANGLE = 3699.7433 DIHED = 5413.8426 1-4 NB = 1787.0923 1-4 EEL = 24382.8105 VDWAALS = 52582.7420 EELEC = -485425.7748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 333969.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318039.9928 EKtot = 78296.3864 EPtot = -396336.3793 BOND = 1379.9307 ANGLE = 3713.8213 DIHED = 5367.1327 1-4 NB = 1805.2120 1-4 EEL = 24415.9658 VDWAALS = 52943.2772 EELEC = -485961.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4066E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 333970.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318040.2230 EKtot = 78011.7075 EPtot = -396051.9306 BOND = 1422.4540 ANGLE = 3686.9683 DIHED = 5373.3119 1-4 NB = 1787.7596 1-4 EEL = 24404.2019 VDWAALS = 52374.6216 EELEC = -485101.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 333971.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318039.0817 EKtot = 77960.7798 EPtot = -395999.8615 BOND = 1370.2945 ANGLE = 3711.3377 DIHED = 5368.4585 1-4 NB = 1783.5555 1-4 EEL = 24309.8354 VDWAALS = 52477.5859 EELEC = -485020.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 333972.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318041.1884 EKtot = 78073.2802 EPtot = -396114.4686 BOND = 1315.4663 ANGLE = 3567.8721 DIHED = 5372.0086 1-4 NB = 1783.5091 1-4 EEL = 24393.2888 VDWAALS = 52657.2398 EELEC = -485203.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 333973.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.9212 EKtot = 78142.0012 EPtot = -396182.9224 BOND = 1340.1719 ANGLE = 3593.5753 DIHED = 5381.1749 1-4 NB = 1777.6723 1-4 EEL = 24341.0038 VDWAALS = 52647.6553 EELEC = -485264.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 333974.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318039.4666 EKtot = 78251.0567 EPtot = -396290.5233 BOND = 1365.7097 ANGLE = 3540.5079 DIHED = 5387.9953 1-4 NB = 1780.1342 1-4 EEL = 24339.3763 VDWAALS = 52301.6136 EELEC = -485005.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 333975.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318039.8759 EKtot = 78276.9688 EPtot = -396316.8447 BOND = 1350.1464 ANGLE = 3622.6904 DIHED = 5383.7270 1-4 NB = 1790.0878 1-4 EEL = 24375.0794 VDWAALS = 51885.2517 EELEC = -484723.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 333976.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.3151 EKtot = 78164.2908 EPtot = -396204.6059 BOND = 1361.1598 ANGLE = 3663.6426 DIHED = 5364.1519 1-4 NB = 1785.5646 1-4 EEL = 24333.3422 VDWAALS = 52702.5887 EELEC = -485415.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 333977.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318041.1916 EKtot = 78184.6380 EPtot = -396225.8296 BOND = 1366.8869 ANGLE = 3630.5381 DIHED = 5414.6701 1-4 NB = 1786.5485 1-4 EEL = 24423.9831 VDWAALS = 52179.9757 EELEC = -485028.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 333978.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318040.2982 EKtot = 78097.1405 EPtot = -396137.4387 BOND = 1432.1555 ANGLE = 3662.6606 DIHED = 5408.7577 1-4 NB = 1804.4604 1-4 EEL = 24322.0577 VDWAALS = 52472.8167 EELEC = -485240.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 333979.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318040.8021 EKtot = 78011.7184 EPtot = -396052.5205 BOND = 1383.7688 ANGLE = 3636.1301 DIHED = 5365.4786 1-4 NB = 1787.4025 1-4 EEL = 24400.3632 VDWAALS = 52906.9858 EELEC = -485532.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 333980.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318039.5686 EKtot = 78060.9155 EPtot = -396100.4841 BOND = 1430.2053 ANGLE = 3650.3054 DIHED = 5370.6311 1-4 NB = 1786.3647 1-4 EEL = 24402.3524 VDWAALS = 52631.4108 EELEC = -485371.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 333981.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318040.5202 EKtot = 77814.8014 EPtot = -395855.3215 BOND = 1384.8654 ANGLE = 3676.4716 DIHED = 5386.6313 1-4 NB = 1799.8041 1-4 EEL = 24296.1591 VDWAALS = 52378.4449 EELEC = -484777.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 333982.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318040.1659 EKtot = 78272.8165 EPtot = -396312.9824 BOND = 1416.4352 ANGLE = 3642.4048 DIHED = 5374.4875 1-4 NB = 1802.2253 1-4 EEL = 24426.3616 VDWAALS = 52228.6643 EELEC = -485203.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 333983.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318038.2585 EKtot = 78063.0124 EPtot = -396101.2709 BOND = 1395.1437 ANGLE = 3648.2419 DIHED = 5385.9794 1-4 NB = 1780.2843 1-4 EEL = 24400.1974 VDWAALS = 52554.9440 EELEC = -485266.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 333984.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318039.1786 EKtot = 78117.2844 EPtot = -396156.4630 BOND = 1393.0974 ANGLE = 3646.5596 DIHED = 5378.9171 1-4 NB = 1803.3556 1-4 EEL = 24280.8276 VDWAALS = 52245.6595 EELEC = -484904.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 333985.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318039.5169 EKtot = 78120.8799 EPtot = -396160.3968 BOND = 1344.7041 ANGLE = 3752.4683 DIHED = 5403.6755 1-4 NB = 1798.6770 1-4 EEL = 24371.0168 VDWAALS = 52443.7421 EELEC = -485274.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 333986.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318040.4211 EKtot = 77882.4707 EPtot = -395922.8918 BOND = 1422.8952 ANGLE = 3645.4651 DIHED = 5376.4961 1-4 NB = 1811.0336 1-4 EEL = 24330.0377 VDWAALS = 52307.1974 EELEC = -484816.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 333987.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318039.9889 EKtot = 78192.5328 EPtot = -396232.5217 BOND = 1374.9011 ANGLE = 3717.9960 DIHED = 5368.4754 1-4 NB = 1800.8521 1-4 EEL = 24415.0349 VDWAALS = 52586.0445 EELEC = -485495.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 333988.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318039.5464 EKtot = 77973.6772 EPtot = -396013.2236 BOND = 1381.1439 ANGLE = 3693.4256 DIHED = 5414.4927 1-4 NB = 1778.6408 1-4 EEL = 24364.0274 VDWAALS = 52723.5780 EELEC = -485368.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 333989.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318039.8095 EKtot = 78151.9509 EPtot = -396191.7604 BOND = 1432.3918 ANGLE = 3657.0011 DIHED = 5392.5945 1-4 NB = 1807.8391 1-4 EEL = 24378.4960 VDWAALS = 52585.8130 EELEC = -485445.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3910E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 333990.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318039.2104 EKtot = 77742.1637 EPtot = -395781.3741 BOND = 1420.1613 ANGLE = 3745.4639 DIHED = 5423.3746 1-4 NB = 1775.6760 1-4 EEL = 24319.1948 VDWAALS = 52728.0542 EELEC = -485193.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 333991.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318038.5445 EKtot = 78030.7293 EPtot = -396069.2738 BOND = 1418.8534 ANGLE = 3735.9514 DIHED = 5390.8925 1-4 NB = 1741.3029 1-4 EEL = 24266.7535 VDWAALS = 52578.5893 EELEC = -485201.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 333992.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318039.6442 EKtot = 77838.1778 EPtot = -395877.8220 BOND = 1403.5091 ANGLE = 3701.1143 DIHED = 5396.2130 1-4 NB = 1806.2485 1-4 EEL = 24462.1758 VDWAALS = 52168.7720 EELEC = -484815.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 333993.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318039.0841 EKtot = 77809.5287 EPtot = -395848.6128 BOND = 1390.5382 ANGLE = 3723.1948 DIHED = 5407.9526 1-4 NB = 1817.4821 1-4 EEL = 24372.4063 VDWAALS = 52107.7897 EELEC = -484667.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 333994.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318040.0004 EKtot = 78166.7679 EPtot = -396206.7683 BOND = 1409.1275 ANGLE = 3642.3957 DIHED = 5390.9440 1-4 NB = 1773.2246 1-4 EEL = 24337.2097 VDWAALS = 52580.1478 EELEC = -485339.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 333995.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318040.6457 EKtot = 77894.4732 EPtot = -395935.1190 BOND = 1405.7482 ANGLE = 3697.8649 DIHED = 5404.6253 1-4 NB = 1804.9750 1-4 EEL = 24425.5025 VDWAALS = 52739.3866 EELEC = -485413.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 333996.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318039.4536 EKtot = 78222.3790 EPtot = -396261.8326 BOND = 1393.6250 ANGLE = 3691.2270 DIHED = 5424.1776 1-4 NB = 1798.9954 1-4 EEL = 24315.5399 VDWAALS = 52552.6566 EELEC = -485438.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 333997.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318040.2360 EKtot = 78086.7783 EPtot = -396127.0143 BOND = 1432.1192 ANGLE = 3716.1715 DIHED = 5395.9547 1-4 NB = 1781.3344 1-4 EEL = 24374.3744 VDWAALS = 52335.6644 EELEC = -485162.6328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 333998.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318039.0856 EKtot = 78053.5804 EPtot = -396092.6660 BOND = 1356.7081 ANGLE = 3801.2170 DIHED = 5420.0302 1-4 NB = 1793.3707 1-4 EEL = 24418.1291 VDWAALS = 52323.7661 EELEC = -485205.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 333999.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318038.6539 EKtot = 77964.1531 EPtot = -396002.8069 BOND = 1403.0685 ANGLE = 3694.7279 DIHED = 5404.6259 1-4 NB = 1789.5403 1-4 EEL = 24407.2351 VDWAALS = 52145.6784 EELEC = -484847.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 334000.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318040.0052 EKtot = 78192.7918 EPtot = -396232.7970 BOND = 1408.9429 ANGLE = 3739.8763 DIHED = 5396.7089 1-4 NB = 1792.3705 1-4 EEL = 24377.6778 VDWAALS = 52321.9681 EELEC = -485270.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 334001.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318040.4507 EKtot = 78223.5791 EPtot = -396264.0298 BOND = 1409.5006 ANGLE = 3670.9537 DIHED = 5369.9752 1-4 NB = 1753.8321 1-4 EEL = 24290.3160 VDWAALS = 52626.7375 EELEC = -485385.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 334002.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318039.8867 EKtot = 78229.2013 EPtot = -396269.0880 BOND = 1401.4624 ANGLE = 3659.4220 DIHED = 5371.8005 1-4 NB = 1788.2257 1-4 EEL = 24349.8301 VDWAALS = 52404.4655 EELEC = -485244.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 334003.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318039.3535 EKtot = 78258.7646 EPtot = -396298.1181 BOND = 1326.7382 ANGLE = 3709.9117 DIHED = 5401.5121 1-4 NB = 1800.8918 1-4 EEL = 24422.7769 VDWAALS = 53301.3754 EELEC = -486261.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 334004.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318039.7116 EKtot = 77930.5590 EPtot = -395970.2706 BOND = 1415.3864 ANGLE = 3757.5906 DIHED = 5416.2777 1-4 NB = 1784.8664 1-4 EEL = 24347.7329 VDWAALS = 52620.0815 EELEC = -485312.2061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 334005.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318040.2384 EKtot = 77696.5755 EPtot = -395736.8138 BOND = 1377.8270 ANGLE = 3647.7941 DIHED = 5386.1613 1-4 NB = 1851.9638 1-4 EEL = 24465.1236 VDWAALS = 52153.9277 EELEC = -484619.6113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 334006.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318040.3693 EKtot = 77967.5769 EPtot = -396007.9463 BOND = 1411.2875 ANGLE = 3655.6437 DIHED = 5403.0544 1-4 NB = 1807.7800 1-4 EEL = 24333.6077 VDWAALS = 52314.1418 EELEC = -484933.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 334007.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318039.0535 EKtot = 78401.4177 EPtot = -396440.4712 BOND = 1400.3631 ANGLE = 3663.2678 DIHED = 5452.0659 1-4 NB = 1800.4807 1-4 EEL = 24333.0885 VDWAALS = 52312.3530 EELEC = -485402.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 334008.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318037.2187 EKtot = 77641.0099 EPtot = -395678.2285 BOND = 1352.9189 ANGLE = 3718.6969 DIHED = 5391.8693 1-4 NB = 1800.7184 1-4 EEL = 24380.1114 VDWAALS = 52294.7144 EELEC = -484617.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 334009.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318038.6973 EKtot = 78197.6774 EPtot = -396236.3747 BOND = 1389.2690 ANGLE = 3673.0336 DIHED = 5418.7323 1-4 NB = 1788.7512 1-4 EEL = 24383.9536 VDWAALS = 52430.6615 EELEC = -485320.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 334010.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318040.1591 EKtot = 78243.6225 EPtot = -396283.7816 BOND = 1361.6157 ANGLE = 3665.4457 DIHED = 5388.9641 1-4 NB = 1793.0465 1-4 EEL = 24428.1614 VDWAALS = 52307.1652 EELEC = -485228.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 334011.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318039.4893 EKtot = 78155.1801 EPtot = -396194.6694 BOND = 1429.0296 ANGLE = 3712.2392 DIHED = 5391.7558 1-4 NB = 1808.3885 1-4 EEL = 24371.7172 VDWAALS = 52624.6469 EELEC = -485532.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 334012.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318039.3238 EKtot = 78023.1968 EPtot = -396062.5207 BOND = 1419.3945 ANGLE = 3584.6620 DIHED = 5385.9991 1-4 NB = 1799.5783 1-4 EEL = 24410.8269 VDWAALS = 51867.1170 EELEC = -484530.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 334013.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318039.7489 EKtot = 78105.3314 EPtot = -396145.0803 BOND = 1352.3209 ANGLE = 3671.4448 DIHED = 5387.9362 1-4 NB = 1768.3752 1-4 EEL = 24372.2149 VDWAALS = 52562.0967 EELEC = -485259.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 334014.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318038.9829 EKtot = 78121.3550 EPtot = -396160.3378 BOND = 1391.7038 ANGLE = 3667.6548 DIHED = 5404.8475 1-4 NB = 1781.4330 1-4 EEL = 24331.0882 VDWAALS = 52408.6148 EELEC = -485145.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 334015.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318041.1632 EKtot = 78155.2731 EPtot = -396196.4363 BOND = 1371.7460 ANGLE = 3634.2456 DIHED = 5391.4165 1-4 NB = 1811.4815 1-4 EEL = 24385.0855 VDWAALS = 52494.1064 EELEC = -485284.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 334016.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318038.1903 EKtot = 78258.3814 EPtot = -396296.5717 BOND = 1336.5471 ANGLE = 3715.1137 DIHED = 5416.1482 1-4 NB = 1820.0215 1-4 EEL = 24362.6048 VDWAALS = 52886.6883 EELEC = -485833.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6650E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 334017.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318039.8568 EKtot = 78044.6714 EPtot = -396084.5282 BOND = 1440.8535 ANGLE = 3624.6538 DIHED = 5390.6366 1-4 NB = 1783.6745 1-4 EEL = 24336.7070 VDWAALS = 52850.5011 EELEC = -485511.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 334018.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318039.6786 EKtot = 78304.4597 EPtot = -396344.1383 BOND = 1383.2350 ANGLE = 3704.2145 DIHED = 5424.5157 1-4 NB = 1783.6286 1-4 EEL = 24351.3902 VDWAALS = 52493.5195 EELEC = -485484.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 334019.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318038.4324 EKtot = 78025.5521 EPtot = -396063.9845 BOND = 1328.3615 ANGLE = 3641.4945 DIHED = 5369.8850 1-4 NB = 1794.0072 1-4 EEL = 24420.8307 VDWAALS = 51848.5277 EELEC = -484467.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 334020.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318038.9125 EKtot = 78050.7396 EPtot = -396089.6521 BOND = 1353.1077 ANGLE = 3622.4200 DIHED = 5386.1631 1-4 NB = 1812.3346 1-4 EEL = 24443.0712 VDWAALS = 52905.1565 EELEC = -485611.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 334021.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318039.5453 EKtot = 78227.5970 EPtot = -396267.1424 BOND = 1441.3144 ANGLE = 3660.9636 DIHED = 5420.7116 1-4 NB = 1793.9937 1-4 EEL = 24352.8957 VDWAALS = 52355.6347 EELEC = -485292.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 334022.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318039.2503 EKtot = 78013.8814 EPtot = -396053.1317 BOND = 1401.7446 ANGLE = 3655.2035 DIHED = 5379.6014 1-4 NB = 1793.3782 1-4 EEL = 24441.3351 VDWAALS = 52788.6614 EELEC = -485513.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 334023.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318039.5389 EKtot = 77940.2425 EPtot = -395979.7814 BOND = 1401.8877 ANGLE = 3640.7981 DIHED = 5370.5779 1-4 NB = 1797.3607 1-4 EEL = 24374.2822 VDWAALS = 52390.3537 EELEC = -484955.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 334024.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318039.5086 EKtot = 78131.1319 EPtot = -396170.6406 BOND = 1328.6083 ANGLE = 3649.1829 DIHED = 5375.4118 1-4 NB = 1802.7987 1-4 EEL = 24420.2330 VDWAALS = 53065.6483 EELEC = -485812.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 334025.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318040.7944 EKtot = 77871.8372 EPtot = -395912.6316 BOND = 1418.8491 ANGLE = 3561.0716 DIHED = 5424.3550 1-4 NB = 1774.6698 1-4 EEL = 24377.6380 VDWAALS = 52099.0000 EELEC = -484568.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 334026.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318040.9196 EKtot = 78456.9875 EPtot = -396497.9071 BOND = 1360.1521 ANGLE = 3608.9928 DIHED = 5373.7608 1-4 NB = 1794.0238 1-4 EEL = 24359.8729 VDWAALS = 52710.1425 EELEC = -485704.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 334027.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318040.0410 EKtot = 78050.0385 EPtot = -396090.0794 BOND = 1421.1386 ANGLE = 3669.6433 DIHED = 5355.0432 1-4 NB = 1792.1185 1-4 EEL = 24401.0533 VDWAALS = 52825.6084 EELEC = -485554.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 334028.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318038.5238 EKtot = 77868.1707 EPtot = -395906.6944 BOND = 1397.6420 ANGLE = 3628.9325 DIHED = 5377.0174 1-4 NB = 1796.1879 1-4 EEL = 24375.5984 VDWAALS = 51971.3926 EELEC = -484453.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 334029.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318041.5843 EKtot = 78166.6159 EPtot = -396208.2002 BOND = 1387.9251 ANGLE = 3638.3249 DIHED = 5349.2816 1-4 NB = 1784.6007 1-4 EEL = 24334.2864 VDWAALS = 52822.5718 EELEC = -485525.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 334030.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318038.9837 EKtot = 77963.2643 EPtot = -396002.2480 BOND = 1376.5140 ANGLE = 3670.4566 DIHED = 5381.2622 1-4 NB = 1789.8917 1-4 EEL = 24358.2268 VDWAALS = 52421.7592 EELEC = -485000.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 334031.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318041.6361 EKtot = 78168.5984 EPtot = -396210.2345 BOND = 1409.4362 ANGLE = 3627.2339 DIHED = 5413.7037 1-4 NB = 1815.8741 1-4 EEL = 24371.2234 VDWAALS = 52341.1260 EELEC = -485188.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 334032.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318039.9512 EKtot = 78186.6963 EPtot = -396226.6474 BOND = 1341.1735 ANGLE = 3704.9924 DIHED = 5398.6987 1-4 NB = 1825.1310 1-4 EEL = 24364.1135 VDWAALS = 52161.1236 EELEC = -485021.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 334033.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318039.4082 EKtot = 78094.4633 EPtot = -396133.8715 BOND = 1396.2235 ANGLE = 3689.5565 DIHED = 5398.0878 1-4 NB = 1800.4382 1-4 EEL = 24415.1351 VDWAALS = 52453.8180 EELEC = -485287.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 334034.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318040.5363 EKtot = 78345.8767 EPtot = -396386.4130 BOND = 1356.5059 ANGLE = 3753.8351 DIHED = 5404.1516 1-4 NB = 1743.7380 1-4 EEL = 24338.3000 VDWAALS = 52173.3584 EELEC = -485156.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 334035.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318039.5040 EKtot = 78046.7036 EPtot = -396086.2075 BOND = 1366.1782 ANGLE = 3652.3359 DIHED = 5370.0744 1-4 NB = 1820.7725 1-4 EEL = 24401.5172 VDWAALS = 52449.2427 EELEC = -485146.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 334036.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318040.2797 EKtot = 77900.9521 EPtot = -395941.2318 BOND = 1378.8452 ANGLE = 3715.7882 DIHED = 5422.1587 1-4 NB = 1800.4193 1-4 EEL = 24389.4492 VDWAALS = 51933.8396 EELEC = -484581.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 334037.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318040.9551 EKtot = 78325.6847 EPtot = -396366.6398 BOND = 1364.4300 ANGLE = 3624.9666 DIHED = 5409.9500 1-4 NB = 1797.8042 1-4 EEL = 24327.1184 VDWAALS = 52308.0646 EELEC = -485198.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 334038.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318039.0628 EKtot = 77827.0319 EPtot = -395866.0947 BOND = 1367.3003 ANGLE = 3704.6198 DIHED = 5419.3974 1-4 NB = 1813.0640 1-4 EEL = 24385.2793 VDWAALS = 52419.2422 EELEC = -484974.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 334039.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318040.5877 EKtot = 78098.0738 EPtot = -396138.6616 BOND = 1439.4911 ANGLE = 3647.9023 DIHED = 5408.5600 1-4 NB = 1792.3050 1-4 EEL = 24362.7848 VDWAALS = 52435.2383 EELEC = -485224.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3635E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 334040.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318040.5956 EKtot = 77967.2383 EPtot = -396007.8338 BOND = 1307.6687 ANGLE = 3719.6659 DIHED = 5431.7584 1-4 NB = 1821.5356 1-4 EEL = 24431.6746 VDWAALS = 51874.5190 EELEC = -484594.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 334041.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318039.9816 EKtot = 78284.2583 EPtot = -396324.2398 BOND = 1422.0163 ANGLE = 3672.3635 DIHED = 5422.4290 1-4 NB = 1803.0890 1-4 EEL = 24356.9528 VDWAALS = 52814.1622 EELEC = -485815.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 334042.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318037.9538 EKtot = 78242.0802 EPtot = -396280.0341 BOND = 1387.9592 ANGLE = 3756.6020 DIHED = 5405.6598 1-4 NB = 1767.0937 1-4 EEL = 24384.9621 VDWAALS = 52177.0764 EELEC = -485159.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 334043.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318039.1935 EKtot = 78157.1830 EPtot = -396196.3765 BOND = 1382.4794 ANGLE = 3694.9524 DIHED = 5436.6480 1-4 NB = 1794.9589 1-4 EEL = 24371.7382 VDWAALS = 52307.5965 EELEC = -485184.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 334044.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318039.2806 EKtot = 77923.3827 EPtot = -395962.6633 BOND = 1382.6734 ANGLE = 3695.0293 DIHED = 5401.4589 1-4 NB = 1784.2126 1-4 EEL = 24441.7387 VDWAALS = 51888.1470 EELEC = -484555.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 334045.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318040.0338 EKtot = 78097.9574 EPtot = -396137.9912 BOND = 1418.3913 ANGLE = 3670.0200 DIHED = 5415.6583 1-4 NB = 1799.3283 1-4 EEL = 24382.9229 VDWAALS = 52553.0062 EELEC = -485377.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 334046.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318040.5944 EKtot = 78213.3103 EPtot = -396253.9047 BOND = 1435.3923 ANGLE = 3640.6937 DIHED = 5408.6833 1-4 NB = 1768.4151 1-4 EEL = 24400.5945 VDWAALS = 52835.3544 EELEC = -485743.0381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 334047.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318039.7763 EKtot = 77978.6674 EPtot = -396018.4437 BOND = 1392.4106 ANGLE = 3655.1156 DIHED = 5403.5331 1-4 NB = 1802.3348 1-4 EEL = 24332.6020 VDWAALS = 52078.1611 EELEC = -484682.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 334048.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318040.5178 EKtot = 77979.5009 EPtot = -396020.0187 BOND = 1384.6172 ANGLE = 3678.8500 DIHED = 5364.6847 1-4 NB = 1793.7404 1-4 EEL = 24387.8665 VDWAALS = 52586.8865 EELEC = -485216.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 334049.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318041.1505 EKtot = 78512.9601 EPtot = -396554.1105 BOND = 1345.7222 ANGLE = 3717.4901 DIHED = 5394.6822 1-4 NB = 1797.9144 1-4 EEL = 24409.8510 VDWAALS = 53275.4404 EELEC = -486495.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 334050.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318039.5030 EKtot = 77969.0201 EPtot = -396008.5231 BOND = 1392.9239 ANGLE = 3804.0623 DIHED = 5425.3829 1-4 NB = 1797.8388 1-4 EEL = 24316.6478 VDWAALS = 53193.6158 EELEC = -485938.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 334051.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318039.9047 EKtot = 77926.0118 EPtot = -395965.9166 BOND = 1361.7323 ANGLE = 3672.6904 DIHED = 5425.7848 1-4 NB = 1776.0736 1-4 EEL = 24327.8232 VDWAALS = 52286.1215 EELEC = -484816.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 334052.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318039.8111 EKtot = 77840.8661 EPtot = -395880.6771 BOND = 1340.9833 ANGLE = 3776.4042 DIHED = 5392.9551 1-4 NB = 1780.5641 1-4 EEL = 24344.4346 VDWAALS = 52291.1101 EELEC = -484807.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 334053.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318039.8495 EKtot = 78019.1926 EPtot = -396059.0420 BOND = 1371.9597 ANGLE = 3678.0261 DIHED = 5416.6336 1-4 NB = 1818.0304 1-4 EEL = 24332.2717 VDWAALS = 52400.7677 EELEC = -485076.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 334054.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318039.5328 EKtot = 78003.4370 EPtot = -396042.9698 BOND = 1340.9945 ANGLE = 3573.6165 DIHED = 5394.4990 1-4 NB = 1803.4448 1-4 EEL = 24428.3435 VDWAALS = 52098.5420 EELEC = -484682.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 334055.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318040.1078 EKtot = 78341.6032 EPtot = -396381.7110 BOND = 1346.0490 ANGLE = 3639.9140 DIHED = 5405.5040 1-4 NB = 1800.7122 1-4 EEL = 24370.6296 VDWAALS = 52141.4104 EELEC = -485085.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 334056.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318040.0855 EKtot = 77897.5831 EPtot = -395937.6686 BOND = 1388.2372 ANGLE = 3636.1031 DIHED = 5408.5129 1-4 NB = 1801.4801 1-4 EEL = 24413.0745 VDWAALS = 51986.5334 EELEC = -484571.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 334057.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318040.4373 EKtot = 78173.9858 EPtot = -396214.4231 BOND = 1422.2891 ANGLE = 3658.5673 DIHED = 5411.6162 1-4 NB = 1783.1418 1-4 EEL = 24297.8955 VDWAALS = 52393.1068 EELEC = -485181.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 334058.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318039.5705 EKtot = 78016.5442 EPtot = -396056.1147 BOND = 1392.9431 ANGLE = 3689.8577 DIHED = 5413.7539 1-4 NB = 1782.1949 1-4 EEL = 24333.0297 VDWAALS = 52556.7830 EELEC = -485224.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 334059.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318040.2795 EKtot = 78342.8125 EPtot = -396383.0919 BOND = 1415.1515 ANGLE = 3644.8193 DIHED = 5431.0115 1-4 NB = 1782.6653 1-4 EEL = 24443.3458 VDWAALS = 52588.0658 EELEC = -485688.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 334060.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318040.6218 EKtot = 77967.8810 EPtot = -396008.5028 BOND = 1404.0277 ANGLE = 3659.4291 DIHED = 5389.2888 1-4 NB = 1783.0515 1-4 EEL = 24390.7820 VDWAALS = 52649.9226 EELEC = -485285.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 334061.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318040.7126 EKtot = 77817.1378 EPtot = -395857.8504 BOND = 1401.0721 ANGLE = 3634.2177 DIHED = 5397.8841 1-4 NB = 1778.8207 1-4 EEL = 24385.7402 VDWAALS = 52224.0142 EELEC = -484679.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 334062.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318039.5188 EKtot = 78135.5852 EPtot = -396175.1040 BOND = 1411.2685 ANGLE = 3644.9560 DIHED = 5384.5102 1-4 NB = 1787.1019 1-4 EEL = 24294.6468 VDWAALS = 52024.2310 EELEC = -484721.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 334063.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318040.1584 EKtot = 78141.6844 EPtot = -396181.8428 BOND = 1349.1890 ANGLE = 3666.9231 DIHED = 5413.4149 1-4 NB = 1784.2566 1-4 EEL = 24356.1177 VDWAALS = 52307.6481 EELEC = -485059.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 334064.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318039.1405 EKtot = 78275.5756 EPtot = -396314.7161 BOND = 1388.4842 ANGLE = 3618.5115 DIHED = 5372.0671 1-4 NB = 1795.0757 1-4 EEL = 24340.4231 VDWAALS = 51688.9193 EELEC = -484518.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 334065.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318039.4808 EKtot = 77902.0573 EPtot = -395941.5381 BOND = 1333.0225 ANGLE = 3688.6427 DIHED = 5438.9212 1-4 NB = 1803.8226 1-4 EEL = 24355.3635 VDWAALS = 52491.2631 EELEC = -485052.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 334066.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318039.6396 EKtot = 78094.9387 EPtot = -396134.5783 BOND = 1385.0777 ANGLE = 3697.1341 DIHED = 5405.2879 1-4 NB = 1793.0468 1-4 EEL = 24366.1818 VDWAALS = 52619.9528 EELEC = -485401.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 334067.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.2039 EKtot = 78080.2255 EPtot = -396119.4294 BOND = 1421.3156 ANGLE = 3645.7182 DIHED = 5332.4614 1-4 NB = 1771.4447 1-4 EEL = 24343.8688 VDWAALS = 52638.0311 EELEC = -485272.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 334068.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318040.5517 EKtot = 78269.8555 EPtot = -396310.4072 BOND = 1321.9030 ANGLE = 3673.5705 DIHED = 5409.6378 1-4 NB = 1786.7786 1-4 EEL = 24390.7394 VDWAALS = 52853.4038 EELEC = -485746.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 334069.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318040.0859 EKtot = 78039.0077 EPtot = -396079.0935 BOND = 1451.9479 ANGLE = 3641.1970 DIHED = 5395.0707 1-4 NB = 1784.4748 1-4 EEL = 24341.0876 VDWAALS = 52487.4406 EELEC = -485180.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 334070.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318040.2627 EKtot = 78170.0293 EPtot = -396210.2920 BOND = 1356.2920 ANGLE = 3723.7153 DIHED = 5362.5468 1-4 NB = 1802.3763 1-4 EEL = 24383.7551 VDWAALS = 52220.1248 EELEC = -485059.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 334071.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318039.3747 EKtot = 78187.0927 EPtot = -396226.4674 BOND = 1403.3615 ANGLE = 3694.9574 DIHED = 5379.2064 1-4 NB = 1792.9002 1-4 EEL = 24349.0317 VDWAALS = 52375.8940 EELEC = -485221.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 334072.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318040.0230 EKtot = 78416.1371 EPtot = -396456.1601 BOND = 1436.4246 ANGLE = 3613.0407 DIHED = 5407.9476 1-4 NB = 1782.9361 1-4 EEL = 24356.5487 VDWAALS = 53375.4164 EELEC = -486428.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 334073.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318039.2170 EKtot = 78125.9091 EPtot = -396165.1261 BOND = 1329.0921 ANGLE = 3758.0308 DIHED = 5376.4400 1-4 NB = 1806.3211 1-4 EEL = 24387.8812 VDWAALS = 52313.1529 EELEC = -485136.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 334074.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318039.2722 EKtot = 78201.0671 EPtot = -396240.3394 BOND = 1342.6958 ANGLE = 3707.7440 DIHED = 5395.9485 1-4 NB = 1830.4268 1-4 EEL = 24354.5984 VDWAALS = 52607.2015 EELEC = -485478.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 334075.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318038.8409 EKtot = 78195.2563 EPtot = -396234.0972 BOND = 1404.2585 ANGLE = 3727.0002 DIHED = 5402.6412 1-4 NB = 1758.4310 1-4 EEL = 24384.4629 VDWAALS = 53008.4649 EELEC = -485919.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 334076.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318039.3211 EKtot = 78011.0629 EPtot = -396050.3840 BOND = 1402.1342 ANGLE = 3701.4667 DIHED = 5424.5562 1-4 NB = 1762.1774 1-4 EEL = 24403.2231 VDWAALS = 52701.8519 EELEC = -485445.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 334077.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318039.2973 EKtot = 78448.5614 EPtot = -396487.8588 BOND = 1363.3760 ANGLE = 3678.1580 DIHED = 5372.5670 1-4 NB = 1794.9722 1-4 EEL = 24434.8155 VDWAALS = 52827.7009 EELEC = -485959.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 334078.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318038.3413 EKtot = 78193.3982 EPtot = -396231.7394 BOND = 1421.1250 ANGLE = 3666.8574 DIHED = 5392.1316 1-4 NB = 1794.2499 1-4 EEL = 24294.8698 VDWAALS = 52175.4910 EELEC = -484976.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 334079.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -318041.1241 EKtot = 78575.8976 EPtot = -396617.0217 BOND = 1380.7389 ANGLE = 3622.3044 DIHED = 5408.2695 1-4 NB = 1754.5579 1-4 EEL = 24423.8193 VDWAALS = 53098.0205 EELEC = -486304.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 334080.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318039.7009 EKtot = 78011.5018 EPtot = -396051.2027 BOND = 1383.7962 ANGLE = 3731.0603 DIHED = 5400.7905 1-4 NB = 1805.5039 1-4 EEL = 24330.0245 VDWAALS = 52375.8138 EELEC = -485078.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 334081.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318038.8559 EKtot = 78152.9748 EPtot = -396191.8307 BOND = 1398.6133 ANGLE = 3662.1628 DIHED = 5368.9623 1-4 NB = 1766.7404 1-4 EEL = 24419.7375 VDWAALS = 52491.4529 EELEC = -485299.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 334082.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318039.8936 EKtot = 78025.8736 EPtot = -396065.7671 BOND = 1444.2103 ANGLE = 3654.0149 DIHED = 5397.3052 1-4 NB = 1764.7033 1-4 EEL = 24353.8885 VDWAALS = 52254.6278 EELEC = -484934.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 334083.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318039.5836 EKtot = 78104.8079 EPtot = -396144.3915 BOND = 1449.5287 ANGLE = 3653.6852 DIHED = 5365.5934 1-4 NB = 1785.6015 1-4 EEL = 24360.9782 VDWAALS = 52640.5618 EELEC = -485400.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 334084.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318041.3883 EKtot = 78453.6891 EPtot = -396495.0774 BOND = 1381.2212 ANGLE = 3640.4239 DIHED = 5367.5471 1-4 NB = 1798.5055 1-4 EEL = 24337.6010 VDWAALS = 52524.7248 EELEC = -485545.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 334085.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318041.9029 EKtot = 78146.1304 EPtot = -396188.0333 BOND = 1383.7288 ANGLE = 3668.0419 DIHED = 5409.6036 1-4 NB = 1782.8411 1-4 EEL = 24346.5474 VDWAALS = 52807.7191 EELEC = -485586.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 334086.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318040.9865 EKtot = 78166.8688 EPtot = -396207.8554 BOND = 1439.9859 ANGLE = 3569.8824 DIHED = 5383.3409 1-4 NB = 1812.8984 1-4 EEL = 24318.1530 VDWAALS = 52828.4505 EELEC = -485560.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 334087.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318041.1548 EKtot = 78198.2535 EPtot = -396239.4083 BOND = 1380.2179 ANGLE = 3648.0276 DIHED = 5414.8223 1-4 NB = 1761.9085 1-4 EEL = 24350.3917 VDWAALS = 52976.5574 EELEC = -485771.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 334088.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.3768 EKtot = 78131.6936 EPtot = -396172.0704 BOND = 1390.9516 ANGLE = 3624.7629 DIHED = 5380.0161 1-4 NB = 1783.3556 1-4 EEL = 24398.2911 VDWAALS = 52552.5258 EELEC = -485301.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 334089.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318038.0699 EKtot = 77836.4004 EPtot = -395874.4703 BOND = 1345.2252 ANGLE = 3705.6019 DIHED = 5387.4158 1-4 NB = 1810.2378 1-4 EEL = 24361.8105 VDWAALS = 52639.6803 EELEC = -485124.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 334090.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318038.7360 EKtot = 78103.9006 EPtot = -396142.6366 BOND = 1375.3994 ANGLE = 3692.2181 DIHED = 5419.2692 1-4 NB = 1773.9055 1-4 EEL = 24333.3531 VDWAALS = 52594.9898 EELEC = -485331.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 334091.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318038.6183 EKtot = 78056.6440 EPtot = -396095.2623 BOND = 1400.0603 ANGLE = 3645.4045 DIHED = 5395.8554 1-4 NB = 1787.7657 1-4 EEL = 24371.4776 VDWAALS = 52532.3415 EELEC = -485228.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9012E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 334092.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318039.7345 EKtot = 78427.2074 EPtot = -396466.9420 BOND = 1356.1395 ANGLE = 3725.1970 DIHED = 5367.6301 1-4 NB = 1769.9692 1-4 EEL = 24329.9038 VDWAALS = 52848.7539 EELEC = -485864.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 334093.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318038.6307 EKtot = 77739.0167 EPtot = -395777.6474 BOND = 1367.1454 ANGLE = 3718.7468 DIHED = 5398.9916 1-4 NB = 1813.1507 1-4 EEL = 24369.4157 VDWAALS = 52506.6644 EELEC = -484951.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 334094.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318040.9480 EKtot = 78265.2352 EPtot = -396306.1832 BOND = 1417.7779 ANGLE = 3698.4598 DIHED = 5434.9665 1-4 NB = 1782.1878 1-4 EEL = 24357.6720 VDWAALS = 52253.6787 EELEC = -485250.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 334095.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318041.4415 EKtot = 77848.7759 EPtot = -395890.2175 BOND = 1393.3593 ANGLE = 3698.6302 DIHED = 5424.4481 1-4 NB = 1823.7543 1-4 EEL = 24363.0909 VDWAALS = 52032.3454 EELEC = -484625.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 334096.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318039.4416 EKtot = 78137.6150 EPtot = -396177.0566 BOND = 1357.0610 ANGLE = 3712.0906 DIHED = 5430.5960 1-4 NB = 1829.1839 1-4 EEL = 24468.8111 VDWAALS = 52712.5028 EELEC = -485687.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 334097.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318040.4520 EKtot = 78043.5141 EPtot = -396083.9660 BOND = 1375.1328 ANGLE = 3728.8425 DIHED = 5408.8508 1-4 NB = 1799.3579 1-4 EEL = 24396.4874 VDWAALS = 52453.8375 EELEC = -485246.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 334098.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318039.9460 EKtot = 78054.4665 EPtot = -396094.4125 BOND = 1395.8802 ANGLE = 3760.9345 DIHED = 5405.7191 1-4 NB = 1767.0305 1-4 EEL = 24359.6125 VDWAALS = 52389.9432 EELEC = -485173.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 334099.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318037.8106 EKtot = 77860.1483 EPtot = -395897.9589 BOND = 1393.8066 ANGLE = 3727.5479 DIHED = 5405.7411 1-4 NB = 1809.7987 1-4 EEL = 24375.3996 VDWAALS = 52577.7479 EELEC = -485188.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 334100.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318039.9896 EKtot = 78175.3117 EPtot = -396215.3012 BOND = 1387.5098 ANGLE = 3708.6464 DIHED = 5418.1558 1-4 NB = 1803.7112 1-4 EEL = 24376.0166 VDWAALS = 52166.4032 EELEC = -485075.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 334101.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318039.8147 EKtot = 78077.8391 EPtot = -396117.6537 BOND = 1403.9805 ANGLE = 3738.7552 DIHED = 5419.4167 1-4 NB = 1749.0522 1-4 EEL = 24361.6915 VDWAALS = 52806.0133 EELEC = -485596.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 334102.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318040.1253 EKtot = 78156.5819 EPtot = -396196.7073 BOND = 1425.4652 ANGLE = 3721.8555 DIHED = 5375.2037 1-4 NB = 1793.0156 1-4 EEL = 24361.4316 VDWAALS = 52317.1750 EELEC = -485190.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 334103.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318038.9050 EKtot = 78077.2492 EPtot = -396116.1542 BOND = 1388.2853 ANGLE = 3637.0879 DIHED = 5396.7023 1-4 NB = 1800.3018 1-4 EEL = 24422.3993 VDWAALS = 52176.2596 EELEC = -484937.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 334104.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318039.5203 EKtot = 78184.2845 EPtot = -396223.8048 BOND = 1378.2901 ANGLE = 3693.4974 DIHED = 5367.8607 1-4 NB = 1777.1019 1-4 EEL = 24356.8634 VDWAALS = 52587.3080 EELEC = -485384.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 334105.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318040.5744 EKtot = 78095.8211 EPtot = -396136.3955 BOND = 1351.8267 ANGLE = 3670.1374 DIHED = 5402.6468 1-4 NB = 1809.9225 1-4 EEL = 24374.0917 VDWAALS = 52615.2634 EELEC = -485360.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 334106.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318037.9983 EKtot = 78197.7463 EPtot = -396235.7446 BOND = 1444.9685 ANGLE = 3742.9110 DIHED = 5383.5056 1-4 NB = 1776.8347 1-4 EEL = 24325.3159 VDWAALS = 52119.3189 EELEC = -485028.5992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 334107.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318039.8049 EKtot = 78181.4375 EPtot = -396221.2424 BOND = 1340.9432 ANGLE = 3714.0884 DIHED = 5396.4912 1-4 NB = 1805.2234 1-4 EEL = 24357.7790 VDWAALS = 52507.2650 EELEC = -485343.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 334108.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318038.8865 EKtot = 77884.2822 EPtot = -395923.1687 BOND = 1367.9198 ANGLE = 3728.3692 DIHED = 5425.9199 1-4 NB = 1804.3596 1-4 EEL = 24383.5761 VDWAALS = 52600.6767 EELEC = -485233.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 334109.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318039.7140 EKtot = 77926.7230 EPtot = -395966.4370 BOND = 1466.4984 ANGLE = 3652.9486 DIHED = 5408.0100 1-4 NB = 1776.9135 1-4 EEL = 24420.6488 VDWAALS = 52799.5386 EELEC = -485490.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 334110.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318041.2360 EKtot = 78132.7013 EPtot = -396173.9373 BOND = 1341.0630 ANGLE = 3768.6418 DIHED = 5393.7034 1-4 NB = 1787.6158 1-4 EEL = 24347.8628 VDWAALS = 52568.4148 EELEC = -485381.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 334111.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318040.5472 EKtot = 77995.5033 EPtot = -396036.0505 BOND = 1395.2412 ANGLE = 3683.6947 DIHED = 5357.7269 1-4 NB = 1794.1718 1-4 EEL = 24393.2736 VDWAALS = 52485.7332 EELEC = -485145.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 334112.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318037.8743 EKtot = 78316.3467 EPtot = -396354.2210 BOND = 1426.0502 ANGLE = 3741.2957 DIHED = 5406.1474 1-4 NB = 1787.0362 1-4 EEL = 24271.0674 VDWAALS = 52287.5385 EELEC = -485273.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 334113.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318040.2447 EKtot = 78182.6948 EPtot = -396222.9395 BOND = 1328.8678 ANGLE = 3709.5193 DIHED = 5440.7028 1-4 NB = 1819.6073 1-4 EEL = 24365.3840 VDWAALS = 52306.0369 EELEC = -485193.0576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 334114.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318039.9976 EKtot = 78134.7060 EPtot = -396174.7036 BOND = 1396.4043 ANGLE = 3704.6310 DIHED = 5412.4129 1-4 NB = 1803.4631 1-4 EEL = 24368.7987 VDWAALS = 52669.5662 EELEC = -485529.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 334115.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318039.1344 EKtot = 78220.9528 EPtot = -396260.0872 BOND = 1412.7873 ANGLE = 3680.1230 DIHED = 5408.3939 1-4 NB = 1791.6931 1-4 EEL = 24413.7899 VDWAALS = 51991.5531 EELEC = -484958.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 334116.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318037.3084 EKtot = 77920.2285 EPtot = -395957.5370 BOND = 1420.3604 ANGLE = 3711.6202 DIHED = 5403.1052 1-4 NB = 1769.5438 1-4 EEL = 24344.2383 VDWAALS = 52236.5019 EELEC = -484842.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 334117.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318039.0309 EKtot = 78136.0308 EPtot = -396175.0617 BOND = 1366.5726 ANGLE = 3720.3833 DIHED = 5403.0203 1-4 NB = 1839.4429 1-4 EEL = 24445.7567 VDWAALS = 52444.1628 EELEC = -485394.4003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 334118.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318040.0697 EKtot = 78274.1345 EPtot = -396314.2042 BOND = 1443.4440 ANGLE = 3648.9689 DIHED = 5377.4629 1-4 NB = 1808.6655 1-4 EEL = 24415.3175 VDWAALS = 51915.5989 EELEC = -484923.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 334119.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318039.8874 EKtot = 78484.1625 EPtot = -396524.0499 BOND = 1346.7487 ANGLE = 3724.9571 DIHED = 5366.4788 1-4 NB = 1804.1061 1-4 EEL = 24306.2281 VDWAALS = 52560.1542 EELEC = -485632.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 334120.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318040.4333 EKtot = 78258.2392 EPtot = -396298.6725 BOND = 1389.6484 ANGLE = 3714.0262 DIHED = 5411.8811 1-4 NB = 1776.0138 1-4 EEL = 24364.9794 VDWAALS = 52920.0407 EELEC = -485875.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 334121.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318037.3662 EKtot = 78113.9713 EPtot = -396151.3376 BOND = 1365.4843 ANGLE = 3614.7517 DIHED = 5370.0043 1-4 NB = 1802.7936 1-4 EEL = 24482.0562 VDWAALS = 52914.4958 EELEC = -485700.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 334122.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318040.8989 EKtot = 78275.7798 EPtot = -396316.6786 BOND = 1359.4449 ANGLE = 3767.0131 DIHED = 5427.9325 1-4 NB = 1783.9178 1-4 EEL = 24348.9461 VDWAALS = 52607.6837 EELEC = -485611.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6514E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 334123.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318039.2722 EKtot = 78124.9923 EPtot = -396164.2646 BOND = 1407.2395 ANGLE = 3634.1580 DIHED = 5391.1972 1-4 NB = 1788.4310 1-4 EEL = 24448.1744 VDWAALS = 52906.6625 EELEC = -485740.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 334124.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318038.6897 EKtot = 78078.6928 EPtot = -396117.3825 BOND = 1371.2100 ANGLE = 3662.0062 DIHED = 5400.0875 1-4 NB = 1778.1630 1-4 EEL = 24317.7123 VDWAALS = 52290.5840 EELEC = -484937.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 334125.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318039.5335 EKtot = 78481.6253 EPtot = -396521.1588 BOND = 1366.1412 ANGLE = 3680.7736 DIHED = 5357.0563 1-4 NB = 1815.0320 1-4 EEL = 24372.5950 VDWAALS = 52220.0610 EELEC = -485332.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 334126.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318040.0818 EKtot = 78149.6118 EPtot = -396189.6937 BOND = 1343.0259 ANGLE = 3704.1651 DIHED = 5390.6783 1-4 NB = 1823.0763 1-4 EEL = 24385.2371 VDWAALS = 52333.7625 EELEC = -485169.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 334127.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318039.1509 EKtot = 78252.5113 EPtot = -396291.6622 BOND = 1367.6064 ANGLE = 3711.6194 DIHED = 5399.6899 1-4 NB = 1806.5146 1-4 EEL = 24440.3587 VDWAALS = 52174.8770 EELEC = -485192.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 334128.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318038.8987 EKtot = 78082.4734 EPtot = -396121.3722 BOND = 1306.9567 ANGLE = 3719.5278 DIHED = 5396.3841 1-4 NB = 1817.1810 1-4 EEL = 24406.7917 VDWAALS = 52525.3667 EELEC = -485293.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 334129.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318040.5248 EKtot = 78172.6514 EPtot = -396213.1763 BOND = 1359.0591 ANGLE = 3635.0402 DIHED = 5419.4763 1-4 NB = 1769.2857 1-4 EEL = 24356.8623 VDWAALS = 52340.8760 EELEC = -485093.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 334130.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318039.2057 EKtot = 78222.4756 EPtot = -396261.6813 BOND = 1354.8485 ANGLE = 3617.7538 DIHED = 5416.5850 1-4 NB = 1806.3819 1-4 EEL = 24459.2909 VDWAALS = 52636.0124 EELEC = -485552.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 334131.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318039.8781 EKtot = 78323.4453 EPtot = -396363.3234 BOND = 1389.6377 ANGLE = 3668.4201 DIHED = 5387.8030 1-4 NB = 1798.7184 1-4 EEL = 24324.3399 VDWAALS = 52225.7444 EELEC = -485157.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 334132.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318038.5260 EKtot = 77823.7169 EPtot = -395862.2429 BOND = 1399.0412 ANGLE = 3617.6053 DIHED = 5388.9537 1-4 NB = 1814.4867 1-4 EEL = 24372.6373 VDWAALS = 52551.3396 EELEC = -485006.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 334133.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318039.1557 EKtot = 77779.4612 EPtot = -395818.6169 BOND = 1434.7466 ANGLE = 3696.0234 DIHED = 5446.6209 1-4 NB = 1758.8724 1-4 EEL = 24342.2654 VDWAALS = 52034.2385 EELEC = -484531.3841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 334134.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318038.0534 EKtot = 77870.6822 EPtot = -395908.7356 BOND = 1387.9679 ANGLE = 3676.5447 DIHED = 5373.8057 1-4 NB = 1826.9422 1-4 EEL = 24389.8107 VDWAALS = 52188.3046 EELEC = -484752.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 334135.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318040.3801 EKtot = 78009.9954 EPtot = -396050.3755 BOND = 1408.9042 ANGLE = 3661.2711 DIHED = 5363.5528 1-4 NB = 1777.4104 1-4 EEL = 24398.7449 VDWAALS = 52031.5826 EELEC = -484691.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 334136.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318039.6813 EKtot = 78088.5179 EPtot = -396128.1992 BOND = 1359.5514 ANGLE = 3692.0925 DIHED = 5360.8018 1-4 NB = 1804.3921 1-4 EEL = 24380.2468 VDWAALS = 52435.2777 EELEC = -485160.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 334137.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318040.5995 EKtot = 77977.9113 EPtot = -396018.5108 BOND = 1370.3151 ANGLE = 3636.6822 DIHED = 5392.8427 1-4 NB = 1771.6502 1-4 EEL = 24358.5618 VDWAALS = 52546.8856 EELEC = -485095.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 334138.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318040.3884 EKtot = 78137.5224 EPtot = -396177.9108 BOND = 1381.0410 ANGLE = 3719.0697 DIHED = 5368.6554 1-4 NB = 1781.6450 1-4 EEL = 24402.4574 VDWAALS = 52564.3618 EELEC = -485395.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 334139.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318037.6057 EKtot = 78141.0037 EPtot = -396178.6094 BOND = 1391.4029 ANGLE = 3725.7445 DIHED = 5461.5166 1-4 NB = 1773.6263 1-4 EEL = 24398.1849 VDWAALS = 52476.1779 EELEC = -485405.2626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 334140.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318040.8158 EKtot = 78248.8732 EPtot = -396289.6890 BOND = 1389.0400 ANGLE = 3672.5405 DIHED = 5340.3443 1-4 NB = 1789.8155 1-4 EEL = 24404.9360 VDWAALS = 52221.7198 EELEC = -485108.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 334141.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318039.7633 EKtot = 78072.9347 EPtot = -396112.6980 BOND = 1355.4462 ANGLE = 3665.7634 DIHED = 5359.0866 1-4 NB = 1825.6764 1-4 EEL = 24417.5373 VDWAALS = 52623.8426 EELEC = -485360.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 334142.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318040.0730 EKtot = 77952.9128 EPtot = -395992.9858 BOND = 1406.1195 ANGLE = 3726.9031 DIHED = 5410.4591 1-4 NB = 1795.9354 1-4 EEL = 24342.7525 VDWAALS = 52304.2699 EELEC = -484979.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 334143.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318038.0641 EKtot = 78057.7921 EPtot = -396095.8562 BOND = 1385.3466 ANGLE = 3740.5763 DIHED = 5391.2409 1-4 NB = 1797.7432 1-4 EEL = 24340.8494 VDWAALS = 52236.9435 EELEC = -484988.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7680E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 334144.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318041.1103 EKtot = 77776.8576 EPtot = -395817.9678 BOND = 1389.0530 ANGLE = 3676.3592 DIHED = 5435.3622 1-4 NB = 1781.6389 1-4 EEL = 24408.3315 VDWAALS = 52214.7779 EELEC = -484723.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 334145.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318040.9260 EKtot = 77959.1297 EPtot = -396000.0557 BOND = 1401.5225 ANGLE = 3636.6872 DIHED = 5402.8065 1-4 NB = 1789.2960 1-4 EEL = 24432.1167 VDWAALS = 52182.9856 EELEC = -484845.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5955E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 334146.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318039.8466 EKtot = 78077.4539 EPtot = -396117.3005 BOND = 1371.8939 ANGLE = 3710.7095 DIHED = 5429.3428 1-4 NB = 1801.5059 1-4 EEL = 24347.7387 VDWAALS = 52500.5259 EELEC = -485279.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 334147.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318040.6910 EKtot = 78173.4229 EPtot = -396214.1139 BOND = 1361.7630 ANGLE = 3684.7410 DIHED = 5442.0402 1-4 NB = 1789.3180 1-4 EEL = 24397.2964 VDWAALS = 52494.3779 EELEC = -485383.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 334148.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318038.7582 EKtot = 78228.8240 EPtot = -396267.5822 BOND = 1348.3991 ANGLE = 3699.2766 DIHED = 5457.1532 1-4 NB = 1762.3305 1-4 EEL = 24305.5702 VDWAALS = 52587.6925 EELEC = -485428.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 334149.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318039.1064 EKtot = 78049.0405 EPtot = -396088.1469 BOND = 1388.7271 ANGLE = 3707.0316 DIHED = 5397.2062 1-4 NB = 1795.1520 1-4 EEL = 24345.8665 VDWAALS = 52345.1496 EELEC = -485067.2800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 334150.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318038.9255 EKtot = 78080.1339 EPtot = -396119.0594 BOND = 1379.3226 ANGLE = 3678.5883 DIHED = 5394.6165 1-4 NB = 1834.0565 1-4 EEL = 24442.0984 VDWAALS = 52509.5873 EELEC = -485357.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 334151.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318038.5739 EKtot = 77734.0817 EPtot = -395772.6556 BOND = 1395.4033 ANGLE = 3708.8543 DIHED = 5396.4763 1-4 NB = 1799.3588 1-4 EEL = 24375.7548 VDWAALS = 52646.7968 EELEC = -485095.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 334152.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318038.4591 EKtot = 78207.4073 EPtot = -396245.8664 BOND = 1416.9200 ANGLE = 3658.0625 DIHED = 5380.0639 1-4 NB = 1786.7844 1-4 EEL = 24347.7087 VDWAALS = 52469.3257 EELEC = -485304.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 334153.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318038.2312 EKtot = 78085.8504 EPtot = -396124.0816 BOND = 1412.8487 ANGLE = 3691.6507 DIHED = 5367.9310 1-4 NB = 1804.2663 1-4 EEL = 24359.4413 VDWAALS = 52845.2044 EELEC = -485605.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 334154.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318039.5600 EKtot = 78201.6372 EPtot = -396241.1972 BOND = 1377.2595 ANGLE = 3683.5106 DIHED = 5391.1956 1-4 NB = 1815.3438 1-4 EEL = 24336.8213 VDWAALS = 52874.8116 EELEC = -485720.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 334155.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318039.9073 EKtot = 78258.4988 EPtot = -396298.4061 BOND = 1401.2869 ANGLE = 3643.1047 DIHED = 5390.1606 1-4 NB = 1774.1530 1-4 EEL = 24382.9279 VDWAALS = 52435.7729 EELEC = -485325.8120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 334156.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318038.4491 EKtot = 77892.7063 EPtot = -395931.1554 BOND = 1363.8599 ANGLE = 3677.3747 DIHED = 5369.3617 1-4 NB = 1814.9275 1-4 EEL = 24390.2753 VDWAALS = 51898.8498 EELEC = -484445.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 334157.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318040.1954 EKtot = 78252.4594 EPtot = -396292.6549 BOND = 1399.2382 ANGLE = 3688.9748 DIHED = 5393.4996 1-4 NB = 1809.4634 1-4 EEL = 24339.4879 VDWAALS = 52629.2060 EELEC = -485552.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 334158.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318039.5148 EKtot = 78036.3007 EPtot = -396075.8155 BOND = 1408.7308 ANGLE = 3689.3928 DIHED = 5395.4412 1-4 NB = 1766.6220 1-4 EEL = 24366.2317 VDWAALS = 52334.4892 EELEC = -485036.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 334159.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318039.3284 EKtot = 78035.0353 EPtot = -396074.3637 BOND = 1409.5105 ANGLE = 3689.9353 DIHED = 5403.8283 1-4 NB = 1788.3044 1-4 EEL = 24366.4088 VDWAALS = 52363.5460 EELEC = -485095.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 334160.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318040.3411 EKtot = 78266.5797 EPtot = -396306.9208 BOND = 1434.0320 ANGLE = 3686.2216 DIHED = 5380.1537 1-4 NB = 1792.1345 1-4 EEL = 24303.5773 VDWAALS = 52672.4425 EELEC = -485575.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 334161.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318038.6193 EKtot = 77822.0441 EPtot = -395860.6634 BOND = 1379.1773 ANGLE = 3824.4282 DIHED = 5425.2024 1-4 NB = 1815.8817 1-4 EEL = 24432.5117 VDWAALS = 52482.7419 EELEC = -485220.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 334162.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318039.8723 EKtot = 78155.2949 EPtot = -396195.1672 BOND = 1397.3275 ANGLE = 3737.3285 DIHED = 5421.7559 1-4 NB = 1806.3357 1-4 EEL = 24334.7460 VDWAALS = 52432.0848 EELEC = -485324.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 334163.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318039.7203 EKtot = 78007.4808 EPtot = -396047.2010 BOND = 1385.8239 ANGLE = 3787.5185 DIHED = 5401.4481 1-4 NB = 1770.3528 1-4 EEL = 24310.0786 VDWAALS = 52265.2699 EELEC = -484967.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 334164.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318038.9996 EKtot = 78051.5783 EPtot = -396090.5779 BOND = 1421.1904 ANGLE = 3650.2032 DIHED = 5421.7988 1-4 NB = 1794.6563 1-4 EEL = 24351.8364 VDWAALS = 52283.4101 EELEC = -485013.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 334165.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318041.0264 EKtot = 78054.0065 EPtot = -396095.0329 BOND = 1358.6610 ANGLE = 3675.4599 DIHED = 5368.7290 1-4 NB = 1813.9872 1-4 EEL = 24366.5301 VDWAALS = 52413.3715 EELEC = -485091.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 334166.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318039.4210 EKtot = 78270.1484 EPtot = -396309.5693 BOND = 1342.2323 ANGLE = 3703.4538 DIHED = 5384.1155 1-4 NB = 1826.3483 1-4 EEL = 24427.5875 VDWAALS = 52519.5585 EELEC = -485512.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 334167.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318037.7338 EKtot = 78256.5837 EPtot = -396294.3174 BOND = 1384.4708 ANGLE = 3739.9194 DIHED = 5395.6635 1-4 NB = 1795.0960 1-4 EEL = 24375.6721 VDWAALS = 52632.7963 EELEC = -485617.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 334168.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318039.1259 EKtot = 78099.1928 EPtot = -396138.3188 BOND = 1387.5842 ANGLE = 3653.3092 DIHED = 5377.8461 1-4 NB = 1779.4084 1-4 EEL = 24360.3958 VDWAALS = 52760.6677 EELEC = -485457.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 334169.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318038.1826 EKtot = 78327.3227 EPtot = -396365.5052 BOND = 1357.3563 ANGLE = 3714.8259 DIHED = 5404.9414 1-4 NB = 1798.8819 1-4 EEL = 24324.4481 VDWAALS = 52332.8932 EELEC = -485298.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 334170.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318038.4297 EKtot = 78220.5039 EPtot = -396258.9336 BOND = 1362.0140 ANGLE = 3726.1802 DIHED = 5392.1408 1-4 NB = 1816.5433 1-4 EEL = 24386.3958 VDWAALS = 52897.9170 EELEC = -485840.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 334171.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318039.2374 EKtot = 78255.4810 EPtot = -396294.7184 BOND = 1375.4686 ANGLE = 3704.3149 DIHED = 5379.1349 1-4 NB = 1840.4344 1-4 EEL = 24391.4408 VDWAALS = 51922.1543 EELEC = -484907.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 334172.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318039.9445 EKtot = 77893.1861 EPtot = -395933.1306 BOND = 1438.6031 ANGLE = 3781.6480 DIHED = 5376.0289 1-4 NB = 1794.9112 1-4 EEL = 24384.9925 VDWAALS = 52407.2848 EELEC = -485116.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 334173.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318038.5690 EKtot = 78021.1638 EPtot = -396059.7328 BOND = 1390.8655 ANGLE = 3742.7085 DIHED = 5371.6150 1-4 NB = 1811.1469 1-4 EEL = 24452.6894 VDWAALS = 53004.5313 EELEC = -485833.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 334174.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318038.6379 EKtot = 78071.4040 EPtot = -396110.0419 BOND = 1400.5278 ANGLE = 3746.9046 DIHED = 5369.3327 1-4 NB = 1781.2841 1-4 EEL = 24344.6077 VDWAALS = 52758.5996 EELEC = -485511.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 334175.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318038.8459 EKtot = 78030.0894 EPtot = -396068.9353 BOND = 1402.9698 ANGLE = 3725.3006 DIHED = 5414.5575 1-4 NB = 1793.6397 1-4 EEL = 24365.8993 VDWAALS = 51744.9687 EELEC = -484516.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 334176.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318039.0334 EKtot = 78215.9910 EPtot = -396255.0244 BOND = 1398.7858 ANGLE = 3657.8006 DIHED = 5417.7958 1-4 NB = 1811.4592 1-4 EEL = 24406.1686 VDWAALS = 52946.8667 EELEC = -485893.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 334177.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318038.3040 EKtot = 78183.8688 EPtot = -396222.1728 BOND = 1404.0686 ANGLE = 3743.6896 DIHED = 5395.8541 1-4 NB = 1810.8206 1-4 EEL = 24388.2089 VDWAALS = 52493.0614 EELEC = -485457.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 334178.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318039.2537 EKtot = 78165.6363 EPtot = -396204.8900 BOND = 1419.3286 ANGLE = 3665.9061 DIHED = 5445.8770 1-4 NB = 1804.6186 1-4 EEL = 24344.4276 VDWAALS = 52427.7197 EELEC = -485312.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 334179.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318040.7642 EKtot = 78166.8504 EPtot = -396207.6146 BOND = 1341.5575 ANGLE = 3682.0792 DIHED = 5396.5462 1-4 NB = 1810.5762 1-4 EEL = 24408.9816 VDWAALS = 52246.9270 EELEC = -485094.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 334180.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318039.3426 EKtot = 77977.7908 EPtot = -396017.1334 BOND = 1402.7193 ANGLE = 3558.1182 DIHED = 5375.0957 1-4 NB = 1812.8206 1-4 EEL = 24379.2899 VDWAALS = 52840.5133 EELEC = -485385.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 334181.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318039.6047 EKtot = 78132.3015 EPtot = -396171.9061 BOND = 1362.0994 ANGLE = 3671.9576 DIHED = 5391.5163 1-4 NB = 1824.7986 1-4 EEL = 24336.6020 VDWAALS = 52254.5983 EELEC = -485013.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 334182.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318039.3839 EKtot = 78157.0243 EPtot = -396196.4083 BOND = 1416.3490 ANGLE = 3676.0206 DIHED = 5420.6045 1-4 NB = 1777.7451 1-4 EEL = 24352.1371 VDWAALS = 52178.6338 EELEC = -485017.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 334183.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318041.5372 EKtot = 78288.8946 EPtot = -396330.4317 BOND = 1363.9242 ANGLE = 3723.1288 DIHED = 5413.1261 1-4 NB = 1793.7880 1-4 EEL = 24363.0733 VDWAALS = 52570.2170 EELEC = -485557.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 334184.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318038.8231 EKtot = 77918.1271 EPtot = -395956.9502 BOND = 1407.6267 ANGLE = 3717.1059 DIHED = 5432.0109 1-4 NB = 1777.0183 1-4 EEL = 24349.9272 VDWAALS = 53041.6726 EELEC = -485682.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3961E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 334185.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318039.3317 EKtot = 78166.1647 EPtot = -396205.4964 BOND = 1357.2773 ANGLE = 3700.6925 DIHED = 5406.3938 1-4 NB = 1811.5259 1-4 EEL = 24420.9931 VDWAALS = 52420.2776 EELEC = -485322.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 334186.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318037.3766 EKtot = 78101.1916 EPtot = -396138.5681 BOND = 1488.4436 ANGLE = 3669.9536 DIHED = 5373.6164 1-4 NB = 1775.8581 1-4 EEL = 24398.7527 VDWAALS = 52245.1629 EELEC = -485090.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 334187.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318038.3063 EKtot = 78192.8500 EPtot = -396231.1563 BOND = 1387.0968 ANGLE = 3701.1042 DIHED = 5373.2527 1-4 NB = 1805.1418 1-4 EEL = 24442.5521 VDWAALS = 52415.5275 EELEC = -485355.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 334188.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318040.9760 EKtot = 78552.4117 EPtot = -396593.3877 BOND = 1383.6096 ANGLE = 3622.6761 DIHED = 5409.7792 1-4 NB = 1797.1426 1-4 EEL = 24395.8781 VDWAALS = 52304.3632 EELEC = -485506.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 334189.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318039.2118 EKtot = 77966.7049 EPtot = -396005.9167 BOND = 1419.0476 ANGLE = 3658.0068 DIHED = 5393.5872 1-4 NB = 1810.9902 1-4 EEL = 24341.4724 VDWAALS = 51679.5324 EELEC = -484308.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 334190.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318037.2978 EKtot = 77902.2626 EPtot = -395939.5604 BOND = 1432.8507 ANGLE = 3708.0546 DIHED = 5402.3410 1-4 NB = 1787.0820 1-4 EEL = 24314.3679 VDWAALS = 52055.2573 EELEC = -484639.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 334191.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318038.7408 EKtot = 77902.4061 EPtot = -395941.1469 BOND = 1378.3083 ANGLE = 3672.3629 DIHED = 5389.6933 1-4 NB = 1798.5562 1-4 EEL = 24343.3149 VDWAALS = 52180.7947 EELEC = -484704.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 334192.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318040.8178 EKtot = 78271.4604 EPtot = -396312.2782 BOND = 1422.5609 ANGLE = 3592.4365 DIHED = 5424.4316 1-4 NB = 1790.4113 1-4 EEL = 24394.1068 VDWAALS = 52447.5137 EELEC = -485383.7390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 334193.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318039.3635 EKtot = 78001.2091 EPtot = -396040.5726 BOND = 1346.0009 ANGLE = 3759.1685 DIHED = 5371.8849 1-4 NB = 1803.9128 1-4 EEL = 24363.4914 VDWAALS = 52381.9052 EELEC = -485066.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 334194.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318039.9504 EKtot = 78406.6023 EPtot = -396446.5527 BOND = 1457.8802 ANGLE = 3671.4120 DIHED = 5407.1986 1-4 NB = 1779.9639 1-4 EEL = 24383.7342 VDWAALS = 52854.9323 EELEC = -486001.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 334195.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318040.2410 EKtot = 78129.4232 EPtot = -396169.6642 BOND = 1335.5253 ANGLE = 3684.7700 DIHED = 5423.7968 1-4 NB = 1814.0680 1-4 EEL = 24375.1347 VDWAALS = 52324.1594 EELEC = -485127.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 334196.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318039.9062 EKtot = 77983.9586 EPtot = -396023.8648 BOND = 1386.9706 ANGLE = 3734.4754 DIHED = 5423.4147 1-4 NB = 1807.3978 1-4 EEL = 24337.1341 VDWAALS = 52555.3693 EELEC = -485268.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 334197.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318039.6228 EKtot = 78249.6304 EPtot = -396289.2531 BOND = 1384.5136 ANGLE = 3767.5633 DIHED = 5400.8048 1-4 NB = 1805.2050 1-4 EEL = 24394.4445 VDWAALS = 52697.0113 EELEC = -485738.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 334198.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318039.8074 EKtot = 78320.3201 EPtot = -396360.1275 BOND = 1377.4274 ANGLE = 3697.2939 DIHED = 5387.3855 1-4 NB = 1793.2248 1-4 EEL = 24427.0804 VDWAALS = 52081.7164 EELEC = -485124.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 334199.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318039.9999 EKtot = 78271.9148 EPtot = -396311.9147 BOND = 1454.5123 ANGLE = 3652.7185 DIHED = 5387.5218 1-4 NB = 1808.1700 1-4 EEL = 24398.3089 VDWAALS = 52405.0550 EELEC = -485418.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 334200.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318038.8258 EKtot = 78179.7298 EPtot = -396218.5557 BOND = 1419.6228 ANGLE = 3710.2093 DIHED = 5398.2951 1-4 NB = 1780.0650 1-4 EEL = 24351.3142 VDWAALS = 51803.4915 EELEC = -484681.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 334201.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318039.9056 EKtot = 78388.3417 EPtot = -396428.2473 BOND = 1376.5780 ANGLE = 3707.9458 DIHED = 5378.8001 1-4 NB = 1769.2431 1-4 EEL = 24358.0360 VDWAALS = 52332.0251 EELEC = -485350.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 334202.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318041.6436 EKtot = 78372.9692 EPtot = -396414.6128 BOND = 1349.7015 ANGLE = 3641.1253 DIHED = 5398.1445 1-4 NB = 1794.8291 1-4 EEL = 24326.7998 VDWAALS = 52585.9880 EELEC = -485511.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 334203.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318040.4114 EKtot = 78381.5729 EPtot = -396421.9844 BOND = 1397.3339 ANGLE = 3710.1600 DIHED = 5350.6274 1-4 NB = 1777.2274 1-4 EEL = 24336.9035 VDWAALS = 53166.1307 EELEC = -486160.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 334204.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318039.7982 EKtot = 78198.6137 EPtot = -396238.4119 BOND = 1381.2648 ANGLE = 3663.3463 DIHED = 5341.8573 1-4 NB = 1794.0832 1-4 EEL = 24397.4111 VDWAALS = 52176.0678 EELEC = -484992.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 334205.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318039.5920 EKtot = 78057.0404 EPtot = -396096.6324 BOND = 1362.4491 ANGLE = 3730.3737 DIHED = 5357.6079 1-4 NB = 1773.2516 1-4 EEL = 24348.7968 VDWAALS = 52609.6125 EELEC = -485278.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 334206.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318039.2090 EKtot = 78404.5450 EPtot = -396443.7539 BOND = 1336.3241 ANGLE = 3703.1995 DIHED = 5392.6523 1-4 NB = 1825.4898 1-4 EEL = 24375.4371 VDWAALS = 52524.4482 EELEC = -485601.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 334207.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318039.0463 EKtot = 78217.1612 EPtot = -396256.2075 BOND = 1372.7838 ANGLE = 3733.5318 DIHED = 5392.9361 1-4 NB = 1791.5460 1-4 EEL = 24322.6768 VDWAALS = 52348.1658 EELEC = -485217.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 334208.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318037.4064 EKtot = 77748.0267 EPtot = -395785.4331 BOND = 1353.7637 ANGLE = 3797.6285 DIHED = 5399.0730 1-4 NB = 1797.5889 1-4 EEL = 24289.3193 VDWAALS = 52391.3813 EELEC = -484814.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 334209.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318039.0138 EKtot = 78293.4263 EPtot = -396332.4401 BOND = 1362.7398 ANGLE = 3659.8474 DIHED = 5398.1722 1-4 NB = 1818.8197 1-4 EEL = 24317.9624 VDWAALS = 52681.7130 EELEC = -485571.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9136E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 334210.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318038.8735 EKtot = 78071.3015 EPtot = -396110.1751 BOND = 1374.8402 ANGLE = 3748.5211 DIHED = 5412.6982 1-4 NB = 1783.9332 1-4 EEL = 24386.9302 VDWAALS = 52306.6664 EELEC = -485123.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 334211.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318038.5278 EKtot = 77984.2456 EPtot = -396022.7734 BOND = 1312.4373 ANGLE = 3678.1255 DIHED = 5405.2566 1-4 NB = 1814.8302 1-4 EEL = 24363.0295 VDWAALS = 51801.2687 EELEC = -484397.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 334212.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318038.6454 EKtot = 77992.3017 EPtot = -396030.9471 BOND = 1384.6205 ANGLE = 3715.7502 DIHED = 5371.9348 1-4 NB = 1784.4469 1-4 EEL = 24375.5609 VDWAALS = 52092.8123 EELEC = -484756.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 334213.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318040.7235 EKtot = 78307.7492 EPtot = -396348.4728 BOND = 1368.7980 ANGLE = 3700.7642 DIHED = 5430.2281 1-4 NB = 1807.2095 1-4 EEL = 24345.4135 VDWAALS = 52560.4905 EELEC = -485561.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 334214.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318039.2044 EKtot = 78197.4587 EPtot = -396236.6631 BOND = 1446.4742 ANGLE = 3694.8867 DIHED = 5403.6402 1-4 NB = 1783.0414 1-4 EEL = 24313.9663 VDWAALS = 52715.1786 EELEC = -485593.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 334215.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318040.2346 EKtot = 78218.4324 EPtot = -396258.6670 BOND = 1424.1569 ANGLE = 3718.6991 DIHED = 5404.6215 1-4 NB = 1780.6560 1-4 EEL = 24354.9268 VDWAALS = 52806.2592 EELEC = -485747.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 334216.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318041.0778 EKtot = 78219.4277 EPtot = -396260.5055 BOND = 1401.4620 ANGLE = 3521.5325 DIHED = 5368.2334 1-4 NB = 1799.4981 1-4 EEL = 24391.8426 VDWAALS = 52476.6784 EELEC = -485219.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 334217.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318040.1719 EKtot = 77964.8169 EPtot = -396004.9888 BOND = 1399.1807 ANGLE = 3625.8111 DIHED = 5360.1373 1-4 NB = 1771.4501 1-4 EEL = 24327.1056 VDWAALS = 52051.4045 EELEC = -484540.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 334218.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318041.1981 EKtot = 78364.1310 EPtot = -396405.3291 BOND = 1383.6881 ANGLE = 3606.0679 DIHED = 5346.2128 1-4 NB = 1808.2677 1-4 EEL = 24343.7046 VDWAALS = 52495.6995 EELEC = -485388.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 334219.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318039.5018 EKtot = 78002.1688 EPtot = -396041.6706 BOND = 1409.9914 ANGLE = 3646.2888 DIHED = 5436.0710 1-4 NB = 1768.4511 1-4 EEL = 24377.7259 VDWAALS = 52617.4302 EELEC = -485297.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 334220.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318040.7362 EKtot = 77891.9952 EPtot = -395932.7314 BOND = 1419.1565 ANGLE = 3668.8579 DIHED = 5472.4924 1-4 NB = 1777.0727 1-4 EEL = 24357.4132 VDWAALS = 52131.5063 EELEC = -484759.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 334221.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318042.2380 EKtot = 78255.8584 EPtot = -396298.0964 BOND = 1376.6298 ANGLE = 3578.2727 DIHED = 5368.7628 1-4 NB = 1817.3984 1-4 EEL = 24403.6425 VDWAALS = 52058.2503 EELEC = -484901.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 334222.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318040.3847 EKtot = 78149.2364 EPtot = -396189.6211 BOND = 1356.2614 ANGLE = 3667.5534 DIHED = 5350.2648 1-4 NB = 1790.9709 1-4 EEL = 24395.6987 VDWAALS = 51864.8702 EELEC = -484615.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 334223.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318039.6216 EKtot = 78339.0134 EPtot = -396378.6350 BOND = 1404.3698 ANGLE = 3682.4776 DIHED = 5441.9805 1-4 NB = 1785.5932 1-4 EEL = 24389.5328 VDWAALS = 52649.6365 EELEC = -485732.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 334224.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318041.4238 EKtot = 78373.9741 EPtot = -396415.3979 BOND = 1377.8411 ANGLE = 3700.1679 DIHED = 5375.6358 1-4 NB = 1779.2121 1-4 EEL = 24402.8830 VDWAALS = 52219.4385 EELEC = -485270.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 334225.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318040.1727 EKtot = 78220.6384 EPtot = -396260.8112 BOND = 1420.4795 ANGLE = 3714.0306 DIHED = 5396.9961 1-4 NB = 1797.0892 1-4 EEL = 24269.4121 VDWAALS = 52444.5077 EELEC = -485303.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 334226.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318039.2501 EKtot = 78248.9906 EPtot = -396288.2407 BOND = 1428.5584 ANGLE = 3667.3213 DIHED = 5364.7533 1-4 NB = 1821.3712 1-4 EEL = 24429.3970 VDWAALS = 52512.9420 EELEC = -485512.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 334227.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318039.4736 EKtot = 77915.2108 EPtot = -395954.6844 BOND = 1370.0495 ANGLE = 3746.2449 DIHED = 5349.8880 1-4 NB = 1837.1718 1-4 EEL = 24415.3894 VDWAALS = 52126.6122 EELEC = -484800.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 334228.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318040.3636 EKtot = 78541.6878 EPtot = -396582.0514 BOND = 1413.2661 ANGLE = 3679.0614 DIHED = 5373.7470 1-4 NB = 1765.6640 1-4 EEL = 24331.8674 VDWAALS = 52585.6690 EELEC = -485731.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 334229.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318040.7752 EKtot = 77910.6552 EPtot = -395951.4304 BOND = 1402.3837 ANGLE = 3749.2854 DIHED = 5385.7139 1-4 NB = 1818.1105 1-4 EEL = 24364.2186 VDWAALS = 52318.5824 EELEC = -484989.7249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 334230.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318041.4272 EKtot = 78007.3502 EPtot = -396048.7775 BOND = 1359.6315 ANGLE = 3775.4341 DIHED = 5393.3641 1-4 NB = 1779.7590 1-4 EEL = 24368.3921 VDWAALS = 52315.2340 EELEC = -485040.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 334231.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318041.2585 EKtot = 78170.5086 EPtot = -396211.7670 BOND = 1409.0642 ANGLE = 3676.7004 DIHED = 5368.2499 1-4 NB = 1797.8566 1-4 EEL = 24349.5061 VDWAALS = 52489.2146 EELEC = -485302.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 334232.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318040.5492 EKtot = 77970.7971 EPtot = -396011.3463 BOND = 1373.2248 ANGLE = 3731.8290 DIHED = 5398.8831 1-4 NB = 1813.2729 1-4 EEL = 24349.8199 VDWAALS = 52497.0081 EELEC = -485175.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 334233.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318040.5915 EKtot = 77840.6149 EPtot = -395881.2064 BOND = 1352.3827 ANGLE = 3681.3381 DIHED = 5394.7015 1-4 NB = 1798.2756 1-4 EEL = 24378.9068 VDWAALS = 52926.8175 EELEC = -485413.6286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 334234.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318039.8196 EKtot = 78428.6368 EPtot = -396468.4564 BOND = 1364.9920 ANGLE = 3687.1508 DIHED = 5438.7339 1-4 NB = 1808.9682 1-4 EEL = 24305.9911 VDWAALS = 52526.3131 EELEC = -485600.6055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 334235.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318039.9054 EKtot = 78203.2832 EPtot = -396243.1886 BOND = 1404.2271 ANGLE = 3646.1292 DIHED = 5405.6069 1-4 NB = 1774.4109 1-4 EEL = 24314.8385 VDWAALS = 51691.9738 EELEC = -484480.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 334236.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318039.3230 EKtot = 78172.6528 EPtot = -396211.9758 BOND = 1384.0956 ANGLE = 3617.5213 DIHED = 5369.7371 1-4 NB = 1783.3525 1-4 EEL = 24336.5523 VDWAALS = 52878.2386 EELEC = -485581.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 334237.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318039.5048 EKtot = 78202.8347 EPtot = -396242.3396 BOND = 1356.8555 ANGLE = 3737.3055 DIHED = 5328.6152 1-4 NB = 1799.4978 1-4 EEL = 24394.0481 VDWAALS = 52433.9216 EELEC = -485292.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 334238.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318040.2700 EKtot = 77971.5044 EPtot = -396011.7744 BOND = 1390.4388 ANGLE = 3660.4766 DIHED = 5415.0142 1-4 NB = 1806.8067 1-4 EEL = 24350.2786 VDWAALS = 52335.8007 EELEC = -484970.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 334239.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.5450 EKtot = 78121.2101 EPtot = -396161.7551 BOND = 1343.2932 ANGLE = 3687.2286 DIHED = 5377.9000 1-4 NB = 1765.4213 1-4 EEL = 24375.9696 VDWAALS = 53110.7794 EELEC = -485822.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 334240.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318038.9748 EKtot = 77743.8100 EPtot = -395782.7849 BOND = 1412.6076 ANGLE = 3709.1805 DIHED = 5402.0336 1-4 NB = 1818.5812 1-4 EEL = 24360.8163 VDWAALS = 52216.5870 EELEC = -484702.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 334241.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318041.2082 EKtot = 78147.1406 EPtot = -396188.3488 BOND = 1352.7451 ANGLE = 3709.7822 DIHED = 5387.3821 1-4 NB = 1817.9441 1-4 EEL = 24380.5112 VDWAALS = 52750.4139 EELEC = -485587.1274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 334242.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318040.0082 EKtot = 77696.2324 EPtot = -395736.2406 BOND = 1363.9230 ANGLE = 3660.6336 DIHED = 5372.8792 1-4 NB = 1791.6017 1-4 EEL = 24393.7756 VDWAALS = 52162.3715 EELEC = -484481.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 334243.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318040.7005 EKtot = 78490.7353 EPtot = -396531.4358 BOND = 1388.4370 ANGLE = 3677.6392 DIHED = 5386.9028 1-4 NB = 1803.5685 1-4 EEL = 24345.0943 VDWAALS = 52071.8348 EELEC = -485204.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 334244.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318039.1168 EKtot = 78000.3202 EPtot = -396039.4370 BOND = 1402.2762 ANGLE = 3701.5933 DIHED = 5417.1283 1-4 NB = 1781.0886 1-4 EEL = 24349.7789 VDWAALS = 52745.2217 EELEC = -485436.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 334245.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318039.0646 EKtot = 77815.9910 EPtot = -395855.0556 BOND = 1463.7803 ANGLE = 3642.6167 DIHED = 5398.9553 1-4 NB = 1756.4459 1-4 EEL = 24364.5457 VDWAALS = 52400.2836 EELEC = -484881.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 334246.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318040.2822 EKtot = 78106.2087 EPtot = -396146.4910 BOND = 1442.8581 ANGLE = 3729.7120 DIHED = 5420.3699 1-4 NB = 1790.0514 1-4 EEL = 24249.2208 VDWAALS = 52276.1437 EELEC = -485054.8468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 334247.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318039.3393 EKtot = 78117.5299 EPtot = -396156.8692 BOND = 1394.7477 ANGLE = 3654.7020 DIHED = 5397.3474 1-4 NB = 1778.6180 1-4 EEL = 24302.9205 VDWAALS = 51867.2667 EELEC = -484552.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 334248.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318040.5033 EKtot = 77762.4380 EPtot = -395802.9413 BOND = 1362.3580 ANGLE = 3668.7829 DIHED = 5387.9155 1-4 NB = 1800.5125 1-4 EEL = 24375.9043 VDWAALS = 51963.2206 EELEC = -484361.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 334249.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318039.5920 EKtot = 78214.3124 EPtot = -396253.9044 BOND = 1425.2552 ANGLE = 3686.7962 DIHED = 5422.1091 1-4 NB = 1778.8883 1-4 EEL = 24403.2615 VDWAALS = 52436.6652 EELEC = -485406.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 334250.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318039.1729 EKtot = 77957.7305 EPtot = -395996.9034 BOND = 1368.1993 ANGLE = 3724.5429 DIHED = 5405.2528 1-4 NB = 1786.9301 1-4 EEL = 24375.1624 VDWAALS = 52043.7407 EELEC = -484700.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 334251.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318041.2048 EKtot = 78157.7088 EPtot = -396198.9136 BOND = 1425.0725 ANGLE = 3592.3382 DIHED = 5373.9596 1-4 NB = 1793.0183 1-4 EEL = 24373.3928 VDWAALS = 52364.2036 EELEC = -485120.8987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 334252.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318041.8615 EKtot = 78026.2833 EPtot = -396068.1448 BOND = 1381.0187 ANGLE = 3706.3879 DIHED = 5417.3956 1-4 NB = 1775.5650 1-4 EEL = 24304.9076 VDWAALS = 52429.7315 EELEC = -485083.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 334253.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318040.9020 EKtot = 78315.0028 EPtot = -396355.9048 BOND = 1380.5872 ANGLE = 3672.8656 DIHED = 5405.0846 1-4 NB = 1805.9605 1-4 EEL = 24332.4245 VDWAALS = 52426.9358 EELEC = -485379.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 334254.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318040.8354 EKtot = 78271.7741 EPtot = -396312.6095 BOND = 1358.6649 ANGLE = 3653.9939 DIHED = 5419.9930 1-4 NB = 1804.9894 1-4 EEL = 24363.2093 VDWAALS = 52514.1377 EELEC = -485427.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 334255.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318039.4129 EKtot = 78031.2442 EPtot = -396070.6571 BOND = 1400.2942 ANGLE = 3687.7258 DIHED = 5383.2350 1-4 NB = 1793.8755 1-4 EEL = 24332.1851 VDWAALS = 52508.2230 EELEC = -485176.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 334256.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318040.7168 EKtot = 77966.5146 EPtot = -396007.2315 BOND = 1380.3578 ANGLE = 3682.8694 DIHED = 5379.8499 1-4 NB = 1812.8187 1-4 EEL = 24375.4516 VDWAALS = 52884.4497 EELEC = -485523.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 334257.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318041.1422 EKtot = 78292.9704 EPtot = -396334.1126 BOND = 1344.0545 ANGLE = 3615.6415 DIHED = 5400.9061 1-4 NB = 1809.0451 1-4 EEL = 24333.6858 VDWAALS = 52373.7449 EELEC = -485211.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 334258.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318039.1246 EKtot = 78060.3859 EPtot = -396099.5105 BOND = 1380.8594 ANGLE = 3622.0554 DIHED = 5383.1780 1-4 NB = 1784.9512 1-4 EEL = 24377.1050 VDWAALS = 52329.8112 EELEC = -484977.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 334259.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318039.9581 EKtot = 77992.2586 EPtot = -396032.2167 BOND = 1351.2172 ANGLE = 3620.7390 DIHED = 5414.6206 1-4 NB = 1804.0658 1-4 EEL = 24338.4593 VDWAALS = 52424.9125 EELEC = -484986.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 334260.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318040.9793 EKtot = 78127.1103 EPtot = -396168.0896 BOND = 1437.3067 ANGLE = 3614.2094 DIHED = 5409.9635 1-4 NB = 1806.7593 1-4 EEL = 24369.5762 VDWAALS = 52951.3688 EELEC = -485757.2735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 334261.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318041.2442 EKtot = 78264.0851 EPtot = -396305.3293 BOND = 1352.8085 ANGLE = 3641.4595 DIHED = 5429.3442 1-4 NB = 1799.0983 1-4 EEL = 24385.4345 VDWAALS = 52233.1343 EELEC = -485146.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 334262.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318038.0522 EKtot = 77694.7412 EPtot = -395732.7934 BOND = 1409.6025 ANGLE = 3614.1844 DIHED = 5378.6343 1-4 NB = 1796.0960 1-4 EEL = 24367.0612 VDWAALS = 52143.3919 EELEC = -484441.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 334263.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318040.0588 EKtot = 78213.9393 EPtot = -396253.9982 BOND = 1380.0090 ANGLE = 3690.6155 DIHED = 5377.3694 1-4 NB = 1773.9040 1-4 EEL = 24342.5802 VDWAALS = 52396.1231 EELEC = -485214.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 334264.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318039.9866 EKtot = 78025.3288 EPtot = -396065.3154 BOND = 1388.3206 ANGLE = 3665.8808 DIHED = 5429.0929 1-4 NB = 1799.4449 1-4 EEL = 24392.6540 VDWAALS = 52126.7945 EELEC = -484867.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 334265.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318037.9960 EKtot = 78034.1382 EPtot = -396072.1342 BOND = 1423.0385 ANGLE = 3677.4815 DIHED = 5411.9120 1-4 NB = 1808.4442 1-4 EEL = 24341.2795 VDWAALS = 52566.4539 EELEC = -485300.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 334266.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318039.3363 EKtot = 78116.4556 EPtot = -396155.7919 BOND = 1400.7137 ANGLE = 3721.7215 DIHED = 5422.4385 1-4 NB = 1784.6703 1-4 EEL = 24405.7022 VDWAALS = 52317.5947 EELEC = -485208.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 334267.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318039.0463 EKtot = 78089.4137 EPtot = -396128.4599 BOND = 1323.7050 ANGLE = 3785.7265 DIHED = 5399.8009 1-4 NB = 1805.1125 1-4 EEL = 24419.4254 VDWAALS = 52451.6526 EELEC = -485313.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 334268.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318038.1870 EKtot = 77933.3846 EPtot = -395971.5715 BOND = 1343.1571 ANGLE = 3686.5719 DIHED = 5354.2508 1-4 NB = 1803.4338 1-4 EEL = 24371.8697 VDWAALS = 52721.5561 EELEC = -485252.4110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 334269.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318039.4681 EKtot = 78054.4224 EPtot = -396093.8905 BOND = 1367.9756 ANGLE = 3659.0765 DIHED = 5387.1001 1-4 NB = 1791.8643 1-4 EEL = 24381.1573 VDWAALS = 52658.9298 EELEC = -485339.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 334270.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318041.4359 EKtot = 78168.5733 EPtot = -396210.0092 BOND = 1347.9166 ANGLE = 3749.3071 DIHED = 5391.3490 1-4 NB = 1792.8911 1-4 EEL = 24363.9257 VDWAALS = 52606.6410 EELEC = -485462.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 334271.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318040.6722 EKtot = 78216.9534 EPtot = -396257.6256 BOND = 1403.3035 ANGLE = 3639.6282 DIHED = 5396.8397 1-4 NB = 1821.1593 1-4 EEL = 24408.7973 VDWAALS = 52395.9978 EELEC = -485323.3513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 334272.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318038.4444 EKtot = 78040.3441 EPtot = -396078.7885 BOND = 1359.0511 ANGLE = 3670.6751 DIHED = 5377.9842 1-4 NB = 1810.1989 1-4 EEL = 24360.2343 VDWAALS = 52569.4009 EELEC = -485226.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 334273.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318039.8272 EKtot = 77947.2796 EPtot = -395987.1068 BOND = 1341.1986 ANGLE = 3685.2061 DIHED = 5424.5648 1-4 NB = 1817.9947 1-4 EEL = 24351.8893 VDWAALS = 52627.8272 EELEC = -485235.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 334274.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318039.7477 EKtot = 77984.2966 EPtot = -396024.0443 BOND = 1405.4100 ANGLE = 3669.1584 DIHED = 5405.7291 1-4 NB = 1789.2109 1-4 EEL = 24367.2002 VDWAALS = 52562.4231 EELEC = -485223.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 334275.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318040.7198 EKtot = 78045.1240 EPtot = -396085.8439 BOND = 1362.8928 ANGLE = 3774.5054 DIHED = 5384.5169 1-4 NB = 1787.0224 1-4 EEL = 24343.0935 VDWAALS = 52574.3887 EELEC = -485312.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 334276.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -318040.3426 EKtot = 78561.6522 EPtot = -396601.9948 BOND = 1360.9072 ANGLE = 3695.3024 DIHED = 5337.2260 1-4 NB = 1782.1766 1-4 EEL = 24399.2490 VDWAALS = 52266.4749 EELEC = -485443.3309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 334277.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318039.8415 EKtot = 78056.0152 EPtot = -396095.8567 BOND = 1431.0207 ANGLE = 3610.0105 DIHED = 5390.4010 1-4 NB = 1797.4181 1-4 EEL = 24391.4011 VDWAALS = 52466.9119 EELEC = -485183.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 334278.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318039.0388 EKtot = 78342.6629 EPtot = -396381.7017 BOND = 1434.3116 ANGLE = 3679.1140 DIHED = 5371.3876 1-4 NB = 1769.9320 1-4 EEL = 24347.8744 VDWAALS = 52642.5709 EELEC = -485626.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 334279.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318039.7639 EKtot = 77942.7690 EPtot = -395982.5330 BOND = 1362.3494 ANGLE = 3605.5851 DIHED = 5395.4200 1-4 NB = 1803.7035 1-4 EEL = 24358.8695 VDWAALS = 52429.0164 EELEC = -484937.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 334280.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318039.6806 EKtot = 77888.8396 EPtot = -395928.5202 BOND = 1453.1929 ANGLE = 3731.4487 DIHED = 5418.3574 1-4 NB = 1782.9740 1-4 EEL = 24357.7755 VDWAALS = 52580.1554 EELEC = -485252.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 334281.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318040.7947 EKtot = 78327.6333 EPtot = -396368.4280 BOND = 1404.7599 ANGLE = 3696.8677 DIHED = 5375.3930 1-4 NB = 1774.6773 1-4 EEL = 24339.5476 VDWAALS = 52308.4663 EELEC = -485268.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 334282.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318041.0520 EKtot = 78244.6493 EPtot = -396285.7012 BOND = 1427.6114 ANGLE = 3713.5721 DIHED = 5374.9242 1-4 NB = 1757.9092 1-4 EEL = 24306.1290 VDWAALS = 52536.6808 EELEC = -485402.5278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 334283.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318038.7159 EKtot = 77848.0448 EPtot = -395886.7607 BOND = 1361.8100 ANGLE = 3764.9669 DIHED = 5389.7430 1-4 NB = 1777.2971 1-4 EEL = 24383.0302 VDWAALS = 52708.5365 EELEC = -485272.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 334284.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318040.0558 EKtot = 77964.8225 EPtot = -396004.8783 BOND = 1389.2575 ANGLE = 3751.0938 DIHED = 5459.7674 1-4 NB = 1791.5491 1-4 EEL = 24273.4664 VDWAALS = 52227.4627 EELEC = -484897.4752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 334285.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318038.9593 EKtot = 78296.3119 EPtot = -396335.2712 BOND = 1457.3442 ANGLE = 3712.9047 DIHED = 5378.2864 1-4 NB = 1789.1418 1-4 EEL = 24306.7899 VDWAALS = 52268.1773 EELEC = -485247.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 334286.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318039.7385 EKtot = 78068.5008 EPtot = -396108.2393 BOND = 1352.8503 ANGLE = 3755.8255 DIHED = 5381.7169 1-4 NB = 1802.3098 1-4 EEL = 24330.6979 VDWAALS = 52725.2980 EELEC = -485456.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 334287.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318040.5856 EKtot = 78362.7099 EPtot = -396403.2955 BOND = 1386.6787 ANGLE = 3641.7511 DIHED = 5370.5963 1-4 NB = 1789.4035 1-4 EEL = 24407.7321 VDWAALS = 52862.3212 EELEC = -485861.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 334288.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318040.7211 EKtot = 78047.0845 EPtot = -396087.8056 BOND = 1419.8012 ANGLE = 3716.6364 DIHED = 5406.5061 1-4 NB = 1770.0483 1-4 EEL = 24324.7478 VDWAALS = 52349.1040 EELEC = -485074.6495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 334289.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318041.0976 EKtot = 78187.2428 EPtot = -396228.3404 BOND = 1423.5330 ANGLE = 3633.0043 DIHED = 5416.8634 1-4 NB = 1805.0766 1-4 EEL = 24354.1435 VDWAALS = 52269.2384 EELEC = -485130.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 334290.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318039.8546 EKtot = 77973.8891 EPtot = -396013.7437 BOND = 1440.6299 ANGLE = 3715.0417 DIHED = 5396.3653 1-4 NB = 1776.8392 1-4 EEL = 24361.7944 VDWAALS = 52708.5247 EELEC = -485412.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 334291.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318040.2742 EKtot = 77886.5232 EPtot = -395926.7974 BOND = 1394.3681 ANGLE = 3701.0249 DIHED = 5395.1903 1-4 NB = 1789.3221 1-4 EEL = 24295.0694 VDWAALS = 52602.4415 EELEC = -485104.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 334292.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318040.5276 EKtot = 78002.3524 EPtot = -396042.8800 BOND = 1380.7095 ANGLE = 3673.5104 DIHED = 5357.8108 1-4 NB = 1814.1860 1-4 EEL = 24369.9757 VDWAALS = 52546.7658 EELEC = -485185.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 334293.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318040.2022 EKtot = 78275.6505 EPtot = -396315.8527 BOND = 1401.7751 ANGLE = 3768.6809 DIHED = 5414.8315 1-4 NB = 1778.5888 1-4 EEL = 24259.0084 VDWAALS = 52101.2919 EELEC = -485040.0293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 334294.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318040.9994 EKtot = 78347.0172 EPtot = -396388.0167 BOND = 1398.1088 ANGLE = 3690.0091 DIHED = 5369.9329 1-4 NB = 1787.7248 1-4 EEL = 24275.6499 VDWAALS = 53026.5444 EELEC = -485935.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 334295.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318040.4251 EKtot = 78360.4973 EPtot = -396400.9225 BOND = 1381.3346 ANGLE = 3686.3796 DIHED = 5422.0852 1-4 NB = 1812.8711 1-4 EEL = 24351.7160 VDWAALS = 52587.0435 EELEC = -485642.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 334296.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318039.3139 EKtot = 77709.7798 EPtot = -395749.0937 BOND = 1418.0257 ANGLE = 3673.7449 DIHED = 5355.7191 1-4 NB = 1793.3266 1-4 EEL = 24351.5752 VDWAALS = 53021.3020 EELEC = -485362.7871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 334297.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318041.3030 EKtot = 78105.8135 EPtot = -396147.1165 BOND = 1328.5758 ANGLE = 3742.5069 DIHED = 5374.8979 1-4 NB = 1835.7907 1-4 EEL = 24371.8129 VDWAALS = 52075.6365 EELEC = -484876.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 334298.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318040.3916 EKtot = 78323.7056 EPtot = -396364.0972 BOND = 1366.1816 ANGLE = 3635.2073 DIHED = 5414.2988 1-4 NB = 1830.6818 1-4 EEL = 24406.1044 VDWAALS = 52570.3056 EELEC = -485586.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 334299.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318038.5233 EKtot = 78386.0391 EPtot = -396424.5623 BOND = 1332.7953 ANGLE = 3708.1652 DIHED = 5391.7557 1-4 NB = 1800.7392 1-4 EEL = 24383.3157 VDWAALS = 52999.9926 EELEC = -486041.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 334300.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318040.2880 EKtot = 78226.6626 EPtot = -396266.9506 BOND = 1362.4717 ANGLE = 3760.2038 DIHED = 5329.1275 1-4 NB = 1782.5479 1-4 EEL = 24302.9700 VDWAALS = 52412.1282 EELEC = -485216.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 334301.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318039.8099 EKtot = 78264.2607 EPtot = -396304.0706 BOND = 1390.3661 ANGLE = 3728.4034 DIHED = 5412.3620 1-4 NB = 1805.3050 1-4 EEL = 24384.6378 VDWAALS = 52231.5012 EELEC = -485256.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 334302.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318039.6061 EKtot = 78091.7286 EPtot = -396131.3348 BOND = 1395.9091 ANGLE = 3732.3315 DIHED = 5390.3455 1-4 NB = 1792.3019 1-4 EEL = 24345.0153 VDWAALS = 52191.0204 EELEC = -484978.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 334303.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318039.9573 EKtot = 78018.6791 EPtot = -396058.6363 BOND = 1382.7505 ANGLE = 3731.9973 DIHED = 5406.2709 1-4 NB = 1792.9268 1-4 EEL = 24374.1281 VDWAALS = 52162.0780 EELEC = -484908.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 334304.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318039.7979 EKtot = 78263.8465 EPtot = -396303.6444 BOND = 1367.5902 ANGLE = 3816.2830 DIHED = 5348.7996 1-4 NB = 1791.8951 1-4 EEL = 24337.4381 VDWAALS = 52548.4275 EELEC = -485514.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 334305.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318039.3766 EKtot = 78037.6638 EPtot = -396077.0404 BOND = 1344.9463 ANGLE = 3728.9965 DIHED = 5377.2707 1-4 NB = 1777.4136 1-4 EEL = 24332.5984 VDWAALS = 52865.6147 EELEC = -485503.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 334306.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318041.8166 EKtot = 78148.9351 EPtot = -396190.7517 BOND = 1372.0524 ANGLE = 3637.8980 DIHED = 5392.5486 1-4 NB = 1790.9608 1-4 EEL = 24402.5746 VDWAALS = 52635.2513 EELEC = -485422.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 334307.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318038.9524 EKtot = 77944.0878 EPtot = -395983.0402 BOND = 1458.7147 ANGLE = 3669.3513 DIHED = 5412.5946 1-4 NB = 1791.3161 1-4 EEL = 24308.9943 VDWAALS = 52359.5127 EELEC = -484983.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 334308.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318041.2154 EKtot = 78253.7084 EPtot = -396294.9238 BOND = 1404.8911 ANGLE = 3641.3914 DIHED = 5396.2975 1-4 NB = 1794.1990 1-4 EEL = 24394.0844 VDWAALS = 52181.9875 EELEC = -485107.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 334309.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.7654 EKtot = 78082.7052 EPtot = -396122.4706 BOND = 1431.6247 ANGLE = 3739.5479 DIHED = 5402.2249 1-4 NB = 1774.3564 1-4 EEL = 24285.4954 VDWAALS = 52720.8725 EELEC = -485476.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 334310.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318040.1037 EKtot = 78279.1012 EPtot = -396319.2049 BOND = 1396.0849 ANGLE = 3674.0262 DIHED = 5396.2872 1-4 NB = 1799.0828 1-4 EEL = 24322.2446 VDWAALS = 52929.6382 EELEC = -485836.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 334311.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318039.4055 EKtot = 78090.4577 EPtot = -396129.8632 BOND = 1425.7870 ANGLE = 3757.2767 DIHED = 5434.6142 1-4 NB = 1781.9788 1-4 EEL = 24310.2805 VDWAALS = 52466.8125 EELEC = -485306.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7928E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 334312.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318040.2815 EKtot = 78137.4702 EPtot = -396177.7517 BOND = 1367.5790 ANGLE = 3801.6760 DIHED = 5404.5094 1-4 NB = 1777.2462 1-4 EEL = 24320.2377 VDWAALS = 52356.7775 EELEC = -485205.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 334313.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318039.7047 EKtot = 77816.8649 EPtot = -395856.5697 BOND = 1426.1537 ANGLE = 3691.3943 DIHED = 5441.1605 1-4 NB = 1796.8464 1-4 EEL = 24371.0219 VDWAALS = 51748.1447 EELEC = -484331.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 334314.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318040.4981 EKtot = 78257.1062 EPtot = -396297.6043 BOND = 1374.4636 ANGLE = 3753.0680 DIHED = 5404.9620 1-4 NB = 1787.9788 1-4 EEL = 24284.6179 VDWAALS = 52208.8272 EELEC = -485111.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 334315.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318040.0604 EKtot = 78028.3724 EPtot = -396068.4327 BOND = 1402.6675 ANGLE = 3718.7626 DIHED = 5404.5032 1-4 NB = 1754.9790 1-4 EEL = 24309.7330 VDWAALS = 52497.4543 EELEC = -485156.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 334316.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.4284 EKtot = 78072.9867 EPtot = -396113.4151 BOND = 1371.0566 ANGLE = 3723.6368 DIHED = 5371.1226 1-4 NB = 1774.6806 1-4 EEL = 24329.1193 VDWAALS = 52533.1986 EELEC = -485216.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 334317.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318039.5115 EKtot = 78019.9954 EPtot = -396059.5069 BOND = 1412.3259 ANGLE = 3725.1165 DIHED = 5390.1497 1-4 NB = 1751.3621 1-4 EEL = 24293.3777 VDWAALS = 52167.1321 EELEC = -484798.9710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 334318.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318038.9661 EKtot = 77868.6863 EPtot = -395907.6524 BOND = 1435.3813 ANGLE = 3729.6973 DIHED = 5389.9451 1-4 NB = 1765.5394 1-4 EEL = 24296.6247 VDWAALS = 52245.6512 EELEC = -484770.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 334319.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318038.8215 EKtot = 78070.8212 EPtot = -396109.6428 BOND = 1407.9260 ANGLE = 3700.7817 DIHED = 5407.1000 1-4 NB = 1771.4823 1-4 EEL = 24361.8070 VDWAALS = 52202.6291 EELEC = -484961.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 334320.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318039.2026 EKtot = 78057.4945 EPtot = -396096.6972 BOND = 1370.4416 ANGLE = 3718.1829 DIHED = 5401.8930 1-4 NB = 1814.5401 1-4 EEL = 24359.1696 VDWAALS = 52149.8119 EELEC = -484910.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 334321.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318039.4681 EKtot = 78154.6464 EPtot = -396194.1145 BOND = 1363.0759 ANGLE = 3663.4367 DIHED = 5399.9542 1-4 NB = 1798.7653 1-4 EEL = 24363.9889 VDWAALS = 52787.0374 EELEC = -485570.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 334322.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318037.8257 EKtot = 78032.0000 EPtot = -396069.8257 BOND = 1392.4022 ANGLE = 3734.0173 DIHED = 5401.2429 1-4 NB = 1795.4035 1-4 EEL = 24351.1326 VDWAALS = 52691.3130 EELEC = -485435.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 334323.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318040.4352 EKtot = 78321.6729 EPtot = -396362.1081 BOND = 1337.5628 ANGLE = 3717.5690 DIHED = 5448.7131 1-4 NB = 1763.6925 1-4 EEL = 24338.8444 VDWAALS = 52040.5972 EELEC = -485009.0870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 334324.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318038.3800 EKtot = 78262.5958 EPtot = -396300.9757 BOND = 1405.6844 ANGLE = 3740.4075 DIHED = 5406.3702 1-4 NB = 1784.1209 1-4 EEL = 24370.5539 VDWAALS = 52668.2917 EELEC = -485676.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 334325.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318039.7180 EKtot = 78006.3831 EPtot = -396046.1010 BOND = 1353.8988 ANGLE = 3679.7412 DIHED = 5446.0845 1-4 NB = 1796.7799 1-4 EEL = 24378.5132 VDWAALS = 51937.2898 EELEC = -484638.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 334326.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318037.8537 EKtot = 77954.9859 EPtot = -395992.8396 BOND = 1377.3918 ANGLE = 3752.6957 DIHED = 5431.8446 1-4 NB = 1796.6380 1-4 EEL = 24338.0849 VDWAALS = 52652.4792 EELEC = -485341.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 334327.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318038.8663 EKtot = 78326.9217 EPtot = -396365.7880 BOND = 1413.5698 ANGLE = 3634.4458 DIHED = 5421.7866 1-4 NB = 1787.9267 1-4 EEL = 24348.3927 VDWAALS = 52460.8094 EELEC = -485432.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 334328.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318040.8501 EKtot = 78266.4354 EPtot = -396307.2855 BOND = 1402.7431 ANGLE = 3609.4105 DIHED = 5444.0137 1-4 NB = 1800.1090 1-4 EEL = 24339.0521 VDWAALS = 52466.1945 EELEC = -485368.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5657E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 334329.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318040.3014 EKtot = 78139.3342 EPtot = -396179.6356 BOND = 1344.7691 ANGLE = 3689.0920 DIHED = 5400.1794 1-4 NB = 1812.8093 1-4 EEL = 24427.3303 VDWAALS = 52475.1837 EELEC = -485328.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 334330.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318037.9477 EKtot = 77759.0059 EPtot = -395796.9536 BOND = 1429.1500 ANGLE = 3775.0694 DIHED = 5389.5230 1-4 NB = 1778.8877 1-4 EEL = 24338.3186 VDWAALS = 52504.5177 EELEC = -485012.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 334331.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318039.2170 EKtot = 77965.6451 EPtot = -396004.8621 BOND = 1377.7291 ANGLE = 3728.1921 DIHED = 5397.7259 1-4 NB = 1800.5293 1-4 EEL = 24416.6915 VDWAALS = 52064.2776 EELEC = -484790.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 334332.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318039.2257 EKtot = 77881.4222 EPtot = -395920.6479 BOND = 1368.3052 ANGLE = 3718.5804 DIHED = 5384.6022 1-4 NB = 1801.2656 1-4 EEL = 24366.1907 VDWAALS = 52501.5359 EELEC = -485061.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 334333.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -318039.2046 EKtot = 77699.4040 EPtot = -395738.6086 BOND = 1418.8323 ANGLE = 3701.3732 DIHED = 5356.9472 1-4 NB = 1799.1068 1-4 EEL = 24407.7664 VDWAALS = 52453.4550 EELEC = -484876.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 334334.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318040.1413 EKtot = 78184.0424 EPtot = -396224.1837 BOND = 1361.1354 ANGLE = 3632.3632 DIHED = 5410.8160 1-4 NB = 1782.4553 1-4 EEL = 24356.4726 VDWAALS = 52585.7540 EELEC = -485353.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 334335.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318039.3195 EKtot = 78086.4110 EPtot = -396125.7306 BOND = 1408.8305 ANGLE = 3628.1082 DIHED = 5389.7635 1-4 NB = 1787.6432 1-4 EEL = 24295.1229 VDWAALS = 52689.7507 EELEC = -485324.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 334336.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318038.9104 EKtot = 78195.6623 EPtot = -396234.5728 BOND = 1357.8979 ANGLE = 3616.5576 DIHED = 5351.9252 1-4 NB = 1817.0870 1-4 EEL = 24382.1406 VDWAALS = 52500.6331 EELEC = -485260.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 334337.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318039.2742 EKtot = 78220.0652 EPtot = -396259.3394 BOND = 1402.8054 ANGLE = 3746.9693 DIHED = 5397.3994 1-4 NB = 1776.7329 1-4 EEL = 24303.9374 VDWAALS = 52337.0776 EELEC = -485224.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 334338.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318039.9854 EKtot = 78142.4203 EPtot = -396182.4057 BOND = 1347.6281 ANGLE = 3694.3480 DIHED = 5421.5400 1-4 NB = 1818.7857 1-4 EEL = 24462.7619 VDWAALS = 52970.9102 EELEC = -485898.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 334339.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318040.2389 EKtot = 78066.5990 EPtot = -396106.8379 BOND = 1396.4711 ANGLE = 3639.8988 DIHED = 5380.4219 1-4 NB = 1805.5239 1-4 EEL = 24392.9887 VDWAALS = 51949.6929 EELEC = -484671.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 334340.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318038.6762 EKtot = 78138.6420 EPtot = -396177.3183 BOND = 1386.6698 ANGLE = 3697.2023 DIHED = 5430.2902 1-4 NB = 1792.7553 1-4 EEL = 24410.0521 VDWAALS = 52273.6600 EELEC = -485167.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 334341.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318040.3007 EKtot = 78159.0783 EPtot = -396199.3791 BOND = 1349.0871 ANGLE = 3679.0873 DIHED = 5459.1675 1-4 NB = 1795.0895 1-4 EEL = 24288.2100 VDWAALS = 52541.3510 EELEC = -485311.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 334342.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318040.3914 EKtot = 78188.5654 EPtot = -396228.9569 BOND = 1352.6453 ANGLE = 3703.6608 DIHED = 5435.0857 1-4 NB = 1792.2117 1-4 EEL = 24374.7239 VDWAALS = 52774.3041 EELEC = -485661.5885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 334343.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318039.4560 EKtot = 78185.1082 EPtot = -396224.5642 BOND = 1389.8500 ANGLE = 3690.9686 DIHED = 5405.2763 1-4 NB = 1767.7417 1-4 EEL = 24340.6601 VDWAALS = 52583.2743 EELEC = -485402.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 334344.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318040.2625 EKtot = 78295.1989 EPtot = -396335.4614 BOND = 1357.9159 ANGLE = 3610.1645 DIHED = 5415.9987 1-4 NB = 1832.9784 1-4 EEL = 24407.3385 VDWAALS = 52452.3872 EELEC = -485412.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 334345.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318038.5189 EKtot = 77899.0005 EPtot = -395937.5194 BOND = 1425.7922 ANGLE = 3622.6390 DIHED = 5423.3846 1-4 NB = 1760.8256 1-4 EEL = 24355.0623 VDWAALS = 52220.8604 EELEC = -484746.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 334346.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318040.0997 EKtot = 78069.7857 EPtot = -396109.8854 BOND = 1384.2386 ANGLE = 3677.8582 DIHED = 5400.3244 1-4 NB = 1778.0090 1-4 EEL = 24316.2629 VDWAALS = 52351.7151 EELEC = -485018.2937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 334347.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318040.8906 EKtot = 78238.6816 EPtot = -396279.5721 BOND = 1378.2459 ANGLE = 3645.4270 DIHED = 5428.5633 1-4 NB = 1815.8695 1-4 EEL = 24391.0800 VDWAALS = 52481.0713 EELEC = -485419.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 334348.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318040.4812 EKtot = 78234.0462 EPtot = -396274.5274 BOND = 1349.3652 ANGLE = 3722.0001 DIHED = 5418.2682 1-4 NB = 1786.5720 1-4 EEL = 24337.8372 VDWAALS = 53137.0647 EELEC = -486025.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 334349.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318040.1455 EKtot = 78225.5979 EPtot = -396265.7434 BOND = 1400.2244 ANGLE = 3714.6035 DIHED = 5366.4669 1-4 NB = 1760.7489 1-4 EEL = 24344.4705 VDWAALS = 52213.3234 EELEC = -485065.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9550E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 334350.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318038.5774 EKtot = 78103.2595 EPtot = -396141.8370 BOND = 1376.4727 ANGLE = 3758.3518 DIHED = 5399.8792 1-4 NB = 1789.3144 1-4 EEL = 24388.7057 VDWAALS = 52060.5344 EELEC = -484915.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 334351.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318040.5049 EKtot = 78173.0911 EPtot = -396213.5960 BOND = 1394.1240 ANGLE = 3718.8829 DIHED = 5362.3321 1-4 NB = 1749.9397 1-4 EEL = 24386.4864 VDWAALS = 52624.5668 EELEC = -485449.9279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 334352.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318040.8493 EKtot = 78413.4343 EPtot = -396454.2835 BOND = 1427.8698 ANGLE = 3627.8768 DIHED = 5405.5202 1-4 NB = 1768.6694 1-4 EEL = 24315.9724 VDWAALS = 52261.2325 EELEC = -485261.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 334353.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318038.8914 EKtot = 78208.4465 EPtot = -396247.3379 BOND = 1352.7417 ANGLE = 3665.6231 DIHED = 5392.2674 1-4 NB = 1773.2766 1-4 EEL = 24398.1875 VDWAALS = 52697.2379 EELEC = -485526.6720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 334354.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318040.5824 EKtot = 78023.6864 EPtot = -396064.2688 BOND = 1430.2341 ANGLE = 3652.9514 DIHED = 5370.9437 1-4 NB = 1790.8503 1-4 EEL = 24411.9252 VDWAALS = 53079.9621 EELEC = -485801.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 334355.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.9813 EKtot = 78081.0072 EPtot = -396120.9886 BOND = 1415.0801 ANGLE = 3663.6891 DIHED = 5366.0215 1-4 NB = 1766.2237 1-4 EEL = 24306.1729 VDWAALS = 52301.5966 EELEC = -484939.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 334356.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318040.1872 EKtot = 78048.0978 EPtot = -396088.2849 BOND = 1362.2212 ANGLE = 3684.3358 DIHED = 5432.3936 1-4 NB = 1781.8961 1-4 EEL = 24395.7406 VDWAALS = 52474.8355 EELEC = -485219.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 334357.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.6324 EKtot = 78073.2818 EPtot = -396113.9141 BOND = 1343.7132 ANGLE = 3719.7988 DIHED = 5427.1490 1-4 NB = 1804.2033 1-4 EEL = 24395.7847 VDWAALS = 52159.5479 EELEC = -484964.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 334358.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318040.5715 EKtot = 78204.4123 EPtot = -396244.9838 BOND = 1380.1858 ANGLE = 3664.2998 DIHED = 5364.9431 1-4 NB = 1793.7219 1-4 EEL = 24377.6659 VDWAALS = 52832.5025 EELEC = -485658.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 334359.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318040.1259 EKtot = 78342.8618 EPtot = -396382.9877 BOND = 1385.3057 ANGLE = 3672.8573 DIHED = 5446.0076 1-4 NB = 1792.8564 1-4 EEL = 24249.5080 VDWAALS = 52161.5641 EELEC = -485091.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 334360.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318041.1385 EKtot = 78275.6190 EPtot = -396316.7575 BOND = 1359.7906 ANGLE = 3713.6249 DIHED = 5372.5663 1-4 NB = 1796.5809 1-4 EEL = 24377.8179 VDWAALS = 52701.3367 EELEC = -485638.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 334361.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318039.8055 EKtot = 77938.6051 EPtot = -395978.4105 BOND = 1393.2912 ANGLE = 3688.5515 DIHED = 5362.4388 1-4 NB = 1784.5312 1-4 EEL = 24378.7739 VDWAALS = 52041.5458 EELEC = -484627.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 334362.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318041.1865 EKtot = 78449.8183 EPtot = -396491.0049 BOND = 1372.5600 ANGLE = 3652.5778 DIHED = 5402.8203 1-4 NB = 1827.2214 1-4 EEL = 24358.0629 VDWAALS = 52382.0890 EELEC = -485486.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 334363.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318040.3768 EKtot = 78306.2723 EPtot = -396346.6491 BOND = 1424.5765 ANGLE = 3702.0787 DIHED = 5416.1323 1-4 NB = 1768.8257 1-4 EEL = 24319.7107 VDWAALS = 51895.5243 EELEC = -484873.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 334364.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318041.5651 EKtot = 78222.5015 EPtot = -396264.0666 BOND = 1430.4515 ANGLE = 3551.9651 DIHED = 5362.3589 1-4 NB = 1781.9414 1-4 EEL = 24411.3410 VDWAALS = 52372.2802 EELEC = -485174.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 334365.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318041.4036 EKtot = 78074.9165 EPtot = -396116.3201 BOND = 1414.4410 ANGLE = 3644.0501 DIHED = 5401.1666 1-4 NB = 1776.1872 1-4 EEL = 24374.3729 VDWAALS = 52032.1976 EELEC = -484758.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 334366.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318039.3748 EKtot = 78060.6400 EPtot = -396100.0148 BOND = 1420.7891 ANGLE = 3656.0818 DIHED = 5425.9000 1-4 NB = 1811.1260 1-4 EEL = 24317.5083 VDWAALS = 52408.0478 EELEC = -485139.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 334367.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318040.1991 EKtot = 78033.3380 EPtot = -396073.5371 BOND = 1438.4812 ANGLE = 3686.0719 DIHED = 5402.6912 1-4 NB = 1774.2908 1-4 EEL = 24289.5951 VDWAALS = 52746.9831 EELEC = -485411.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 334368.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318039.3743 EKtot = 78308.2551 EPtot = -396347.6294 BOND = 1384.2074 ANGLE = 3689.8566 DIHED = 5358.9678 1-4 NB = 1772.4313 1-4 EEL = 24357.6116 VDWAALS = 52023.7796 EELEC = -484934.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 334369.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318041.3217 EKtot = 78363.2414 EPtot = -396404.5631 BOND = 1378.8092 ANGLE = 3643.9498 DIHED = 5366.5703 1-4 NB = 1786.3943 1-4 EEL = 24317.3872 VDWAALS = 53113.8489 EELEC = -486011.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 334370.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318039.6565 EKtot = 78207.2914 EPtot = -396246.9479 BOND = 1443.6994 ANGLE = 3692.7957 DIHED = 5399.3294 1-4 NB = 1777.8427 1-4 EEL = 24344.6839 VDWAALS = 52557.8587 EELEC = -485463.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 334371.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318039.2925 EKtot = 77855.7105 EPtot = -395895.0030 BOND = 1397.0961 ANGLE = 3753.9648 DIHED = 5403.4852 1-4 NB = 1775.8284 1-4 EEL = 24416.6347 VDWAALS = 52275.8322 EELEC = -484917.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 334372.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318040.0470 EKtot = 78100.1930 EPtot = -396140.2400 BOND = 1394.9882 ANGLE = 3692.5351 DIHED = 5377.1598 1-4 NB = 1833.2320 1-4 EEL = 24441.6623 VDWAALS = 52257.2936 EELEC = -485137.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 334373.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318039.0828 EKtot = 77910.0816 EPtot = -395949.1644 BOND = 1411.8670 ANGLE = 3765.7212 DIHED = 5434.7462 1-4 NB = 1796.2476 1-4 EEL = 24366.5642 VDWAALS = 52585.1572 EELEC = -485309.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 334374.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -318039.9209 EKtot = 77628.4420 EPtot = -395668.3629 BOND = 1378.5133 ANGLE = 3827.8475 DIHED = 5426.2796 1-4 NB = 1792.8143 1-4 EEL = 24352.9389 VDWAALS = 52046.3395 EELEC = -484493.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 334375.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318041.1270 EKtot = 78139.2048 EPtot = -396180.3318 BOND = 1395.0879 ANGLE = 3766.2868 DIHED = 5373.4645 1-4 NB = 1795.7913 1-4 EEL = 24312.2598 VDWAALS = 52387.2159 EELEC = -485210.4378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 334376.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318042.2220 EKtot = 78176.8266 EPtot = -396219.0486 BOND = 1421.5634 ANGLE = 3745.1376 DIHED = 5448.8071 1-4 NB = 1782.8538 1-4 EEL = 24279.3343 VDWAALS = 52573.5917 EELEC = -485470.3365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 334377.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318041.6712 EKtot = 77954.4833 EPtot = -395996.1545 BOND = 1401.1730 ANGLE = 3689.5697 DIHED = 5420.0326 1-4 NB = 1806.4028 1-4 EEL = 24378.9648 VDWAALS = 52403.7264 EELEC = -485096.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 334378.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318041.7928 EKtot = 78291.7198 EPtot = -396333.5127 BOND = 1418.9411 ANGLE = 3663.7104 DIHED = 5409.5567 1-4 NB = 1796.8076 1-4 EEL = 24338.7514 VDWAALS = 52823.9235 EELEC = -485785.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 334379.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318037.8451 EKtot = 78001.5283 EPtot = -396039.3734 BOND = 1440.0788 ANGLE = 3688.4966 DIHED = 5380.9563 1-4 NB = 1801.8957 1-4 EEL = 24327.8385 VDWAALS = 52238.4862 EELEC = -484917.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 334380.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318040.6329 EKtot = 78380.5520 EPtot = -396421.1849 BOND = 1405.4741 ANGLE = 3675.8163 DIHED = 5382.4176 1-4 NB = 1825.4928 1-4 EEL = 24445.7355 VDWAALS = 52244.5552 EELEC = -485400.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 334381.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318039.9393 EKtot = 78078.2988 EPtot = -396118.2381 BOND = 1437.6414 ANGLE = 3626.0350 DIHED = 5397.1546 1-4 NB = 1782.5795 1-4 EEL = 24393.0458 VDWAALS = 51932.3174 EELEC = -484687.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 334382.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318037.8404 EKtot = 78310.9261 EPtot = -396348.7665 BOND = 1422.5261 ANGLE = 3749.2606 DIHED = 5383.5810 1-4 NB = 1825.3043 1-4 EEL = 24438.5946 VDWAALS = 52605.8074 EELEC = -485773.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 334383.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318038.2945 EKtot = 78306.9541 EPtot = -396345.2486 BOND = 1398.3894 ANGLE = 3747.6004 DIHED = 5439.5075 1-4 NB = 1784.8985 1-4 EEL = 24351.2585 VDWAALS = 52596.4965 EELEC = -485663.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 334384.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318040.4744 EKtot = 78109.4661 EPtot = -396149.9404 BOND = 1398.2323 ANGLE = 3726.5613 DIHED = 5417.5961 1-4 NB = 1758.8262 1-4 EEL = 24312.5752 VDWAALS = 52324.2687 EELEC = -485088.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 334385.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318039.7487 EKtot = 78208.5845 EPtot = -396248.3333 BOND = 1412.5624 ANGLE = 3784.6197 DIHED = 5423.6574 1-4 NB = 1777.6250 1-4 EEL = 24320.6439 VDWAALS = 52532.1178 EELEC = -485499.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 334386.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318041.2461 EKtot = 78335.7522 EPtot = -396376.9983 BOND = 1396.2763 ANGLE = 3679.9903 DIHED = 5429.8377 1-4 NB = 1773.0915 1-4 EEL = 24373.4420 VDWAALS = 52057.1748 EELEC = -485086.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 334387.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318038.9631 EKtot = 78084.3292 EPtot = -396123.2923 BOND = 1387.6924 ANGLE = 3690.5989 DIHED = 5399.6661 1-4 NB = 1786.3306 1-4 EEL = 24378.2955 VDWAALS = 51999.7808 EELEC = -484765.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7944E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 334388.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318039.0672 EKtot = 78308.3802 EPtot = -396347.4474 BOND = 1369.6302 ANGLE = 3691.2394 DIHED = 5450.2683 1-4 NB = 1797.7663 1-4 EEL = 24309.7484 VDWAALS = 52777.4032 EELEC = -485743.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 334389.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318039.9389 EKtot = 78048.5236 EPtot = -396088.4625 BOND = 1418.9125 ANGLE = 3675.7854 DIHED = 5388.8111 1-4 NB = 1746.2472 1-4 EEL = 24304.5305 VDWAALS = 52062.3348 EELEC = -484685.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 334390.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318040.3774 EKtot = 78034.5276 EPtot = -396074.9050 BOND = 1361.5793 ANGLE = 3682.1760 DIHED = 5394.6968 1-4 NB = 1811.2633 1-4 EEL = 24391.1029 VDWAALS = 52333.4207 EELEC = -485049.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 334391.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318037.8070 EKtot = 78167.5680 EPtot = -396205.3750 BOND = 1401.9924 ANGLE = 3722.1804 DIHED = 5370.8170 1-4 NB = 1791.7467 1-4 EEL = 24316.0686 VDWAALS = 52585.4974 EELEC = -485393.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 334392.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318040.5642 EKtot = 78157.2678 EPtot = -396197.8320 BOND = 1366.0673 ANGLE = 3708.3738 DIHED = 5401.0547 1-4 NB = 1800.0623 1-4 EEL = 24418.6206 VDWAALS = 51931.4094 EELEC = -484823.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 334393.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318039.1421 EKtot = 77899.1151 EPtot = -395938.2571 BOND = 1436.8739 ANGLE = 3720.2723 DIHED = 5404.5063 1-4 NB = 1773.5483 1-4 EEL = 24333.4297 VDWAALS = 52935.6304 EELEC = -485542.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 334394.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318038.3143 EKtot = 78326.6904 EPtot = -396365.0047 BOND = 1422.6233 ANGLE = 3649.5431 DIHED = 5353.5882 1-4 NB = 1785.0563 1-4 EEL = 24333.3127 VDWAALS = 52804.0486 EELEC = -485713.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 334395.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318041.2884 EKtot = 78463.7122 EPtot = -396505.0006 BOND = 1385.2999 ANGLE = 3687.6393 DIHED = 5366.3183 1-4 NB = 1779.1128 1-4 EEL = 24346.6208 VDWAALS = 52156.5474 EELEC = -485226.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 334396.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318038.4136 EKtot = 78102.7976 EPtot = -396141.2112 BOND = 1391.2393 ANGLE = 3659.3711 DIHED = 5403.8510 1-4 NB = 1813.1137 1-4 EEL = 24396.8192 VDWAALS = 52531.3221 EELEC = -485336.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 334397.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318040.4159 EKtot = 77905.1702 EPtot = -395945.5861 BOND = 1418.7090 ANGLE = 3726.1507 DIHED = 5410.2399 1-4 NB = 1791.3533 1-4 EEL = 24377.9124 VDWAALS = 52064.3195 EELEC = -484734.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 334398.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318039.4164 EKtot = 78279.7839 EPtot = -396319.2003 BOND = 1399.7328 ANGLE = 3695.6513 DIHED = 5394.4628 1-4 NB = 1784.2237 1-4 EEL = 24393.7921 VDWAALS = 52298.8228 EELEC = -485285.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 334399.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318040.4129 EKtot = 78178.7581 EPtot = -396219.1710 BOND = 1401.5466 ANGLE = 3755.2009 DIHED = 5360.9181 1-4 NB = 1805.4594 1-4 EEL = 24351.1910 VDWAALS = 52800.7486 EELEC = -485694.2356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 334400.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318039.8336 EKtot = 78143.5612 EPtot = -396183.3947 BOND = 1383.0248 ANGLE = 3657.4163 DIHED = 5392.2000 1-4 NB = 1813.6846 1-4 EEL = 24361.1172 VDWAALS = 52806.0957 EELEC = -485596.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 334401.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318039.5827 EKtot = 78137.1956 EPtot = -396176.7782 BOND = 1341.0302 ANGLE = 3687.7761 DIHED = 5378.4676 1-4 NB = 1805.3152 1-4 EEL = 24414.9377 VDWAALS = 52041.4064 EELEC = -484845.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 334402.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318039.4057 EKtot = 78172.9637 EPtot = -396212.3694 BOND = 1409.5119 ANGLE = 3704.7518 DIHED = 5323.6053 1-4 NB = 1801.7958 1-4 EEL = 24340.8704 VDWAALS = 52462.5886 EELEC = -485255.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 334403.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318039.9796 EKtot = 78119.2892 EPtot = -396159.2688 BOND = 1388.4202 ANGLE = 3726.7870 DIHED = 5400.4860 1-4 NB = 1797.3186 1-4 EEL = 24321.5430 VDWAALS = 52678.0347 EELEC = -485471.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 334404.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318040.1011 EKtot = 77762.5115 EPtot = -395802.6126 BOND = 1385.6844 ANGLE = 3622.4349 DIHED = 5412.4051 1-4 NB = 1806.8987 1-4 EEL = 24364.0969 VDWAALS = 52448.6057 EELEC = -484842.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 334405.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318039.2975 EKtot = 77957.9142 EPtot = -395997.2117 BOND = 1401.3361 ANGLE = 3590.4381 DIHED = 5410.6330 1-4 NB = 1794.5521 1-4 EEL = 24371.2563 VDWAALS = 52306.5129 EELEC = -484871.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 334406.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318040.6542 EKtot = 78232.7975 EPtot = -396273.4517 BOND = 1410.7949 ANGLE = 3619.7860 DIHED = 5422.2463 1-4 NB = 1802.1400 1-4 EEL = 24339.5858 VDWAALS = 52416.6631 EELEC = -485284.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 334407.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318040.4803 EKtot = 78030.3970 EPtot = -396070.8773 BOND = 1386.2815 ANGLE = 3647.3126 DIHED = 5427.8498 1-4 NB = 1820.7875 1-4 EEL = 24394.3187 VDWAALS = 52274.8690 EELEC = -485022.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 334408.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318040.4167 EKtot = 78005.2367 EPtot = -396045.6534 BOND = 1368.1358 ANGLE = 3708.2729 DIHED = 5371.7859 1-4 NB = 1800.3410 1-4 EEL = 24345.1367 VDWAALS = 52049.3028 EELEC = -484688.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 334409.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.4584 EKtot = 78150.6872 EPtot = -396191.1456 BOND = 1397.6918 ANGLE = 3711.0722 DIHED = 5403.1476 1-4 NB = 1816.8796 1-4 EEL = 24378.2548 VDWAALS = 52116.7521 EELEC = -485014.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 334410.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318039.0609 EKtot = 78290.2722 EPtot = -396329.3331 BOND = 1363.9283 ANGLE = 3688.4970 DIHED = 5395.7692 1-4 NB = 1788.8882 1-4 EEL = 24471.7459 VDWAALS = 52216.0044 EELEC = -485254.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 334411.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318038.2496 EKtot = 78112.7293 EPtot = -396150.9789 BOND = 1419.0957 ANGLE = 3674.0479 DIHED = 5408.6751 1-4 NB = 1781.3077 1-4 EEL = 24333.4648 VDWAALS = 52271.8087 EELEC = -485039.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 334412.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318039.0391 EKtot = 78065.8193 EPtot = -396104.8584 BOND = 1338.5025 ANGLE = 3734.1504 DIHED = 5381.4069 1-4 NB = 1834.8442 1-4 EEL = 24371.6665 VDWAALS = 52415.3638 EELEC = -485180.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 334413.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318039.5802 EKtot = 78163.5396 EPtot = -396203.1198 BOND = 1373.7968 ANGLE = 3715.2199 DIHED = 5400.5639 1-4 NB = 1795.5070 1-4 EEL = 24407.9723 VDWAALS = 52518.5035 EELEC = -485414.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 334414.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318041.0458 EKtot = 78530.1037 EPtot = -396571.1495 BOND = 1428.7952 ANGLE = 3733.7161 DIHED = 5395.8305 1-4 NB = 1794.8068 1-4 EEL = 24289.8506 VDWAALS = 52236.6906 EELEC = -485450.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 334415.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.2700 EKtot = 78143.7243 EPtot = -396183.9943 BOND = 1347.8812 ANGLE = 3734.7279 DIHED = 5416.6737 1-4 NB = 1832.7781 1-4 EEL = 24373.8562 VDWAALS = 52873.8107 EELEC = -485763.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 334416.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318038.5475 EKtot = 78060.2817 EPtot = -396098.8292 BOND = 1428.4008 ANGLE = 3783.0651 DIHED = 5402.5110 1-4 NB = 1777.7637 1-4 EEL = 24307.5411 VDWAALS = 52612.3649 EELEC = -485410.4758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 334417.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318039.0744 EKtot = 77965.5842 EPtot = -396004.6585 BOND = 1417.8613 ANGLE = 3714.2345 DIHED = 5394.6777 1-4 NB = 1789.3620 1-4 EEL = 24338.0405 VDWAALS = 52569.9643 EELEC = -485228.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 334418.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318037.3374 EKtot = 78235.4300 EPtot = -396272.7674 BOND = 1434.5286 ANGLE = 3694.0771 DIHED = 5382.5421 1-4 NB = 1809.0530 1-4 EEL = 24408.3804 VDWAALS = 51850.3068 EELEC = -484851.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 334419.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318037.9895 EKtot = 78080.5811 EPtot = -396118.5706 BOND = 1377.8198 ANGLE = 3715.8923 DIHED = 5375.8322 1-4 NB = 1783.7883 1-4 EEL = 24349.2444 VDWAALS = 51771.4534 EELEC = -484492.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 334420.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318037.8533 EKtot = 78063.2344 EPtot = -396101.0877 BOND = 1444.8610 ANGLE = 3737.6136 DIHED = 5409.6446 1-4 NB = 1788.7219 1-4 EEL = 24326.4504 VDWAALS = 52973.4648 EELEC = -485781.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 334421.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318039.2083 EKtot = 77923.6947 EPtot = -395962.9030 BOND = 1404.3773 ANGLE = 3802.0916 DIHED = 5373.6814 1-4 NB = 1779.9530 1-4 EEL = 24326.1083 VDWAALS = 52851.6911 EELEC = -485500.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 334422.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318039.0234 EKtot = 78193.6476 EPtot = -396232.6710 BOND = 1400.4322 ANGLE = 3757.3917 DIHED = 5376.8674 1-4 NB = 1781.6458 1-4 EEL = 24315.3597 VDWAALS = 52599.0472 EELEC = -485463.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 334423.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -318037.6070 EKtot = 77668.5443 EPtot = -395706.1513 BOND = 1427.4843 ANGLE = 3693.5847 DIHED = 5408.1746 1-4 NB = 1790.6486 1-4 EEL = 24416.2023 VDWAALS = 52105.4617 EELEC = -484547.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 334424.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318038.6142 EKtot = 78271.3276 EPtot = -396309.9418 BOND = 1356.1018 ANGLE = 3739.0674 DIHED = 5388.9063 1-4 NB = 1776.8942 1-4 EEL = 24329.3545 VDWAALS = 52875.5183 EELEC = -485775.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 334425.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318039.0557 EKtot = 78342.4917 EPtot = -396381.5474 BOND = 1396.0712 ANGLE = 3710.9226 DIHED = 5385.8296 1-4 NB = 1785.7355 1-4 EEL = 24322.9688 VDWAALS = 52954.8491 EELEC = -485937.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 334426.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318038.2835 EKtot = 77682.2432 EPtot = -395720.5267 BOND = 1434.8415 ANGLE = 3727.3069 DIHED = 5411.8017 1-4 NB = 1791.4072 1-4 EEL = 24382.4010 VDWAALS = 52012.3005 EELEC = -484480.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 334427.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318038.7898 EKtot = 77712.8717 EPtot = -395751.6615 BOND = 1368.6697 ANGLE = 3768.0088 DIHED = 5362.3463 1-4 NB = 1813.7501 1-4 EEL = 24435.3703 VDWAALS = 51996.4065 EELEC = -484496.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 334428.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318039.6012 EKtot = 78232.1652 EPtot = -396271.7664 BOND = 1432.9456 ANGLE = 3685.6667 DIHED = 5371.5782 1-4 NB = 1797.3424 1-4 EEL = 24375.0665 VDWAALS = 52581.1464 EELEC = -485515.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 334429.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318039.4137 EKtot = 78223.5675 EPtot = -396262.9812 BOND = 1401.5999 ANGLE = 3666.7590 DIHED = 5392.0592 1-4 NB = 1798.8854 1-4 EEL = 24332.4394 VDWAALS = 52144.0932 EELEC = -484998.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 334430.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318040.2649 EKtot = 78269.5196 EPtot = -396309.7845 BOND = 1407.0217 ANGLE = 3765.8534 DIHED = 5356.9761 1-4 NB = 1807.4349 1-4 EEL = 24339.8019 VDWAALS = 52767.9519 EELEC = -485754.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 334431.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318041.3267 EKtot = 78239.5960 EPtot = -396280.9227 BOND = 1410.7206 ANGLE = 3656.5221 DIHED = 5408.0222 1-4 NB = 1798.6370 1-4 EEL = 24381.2710 VDWAALS = 52858.1058 EELEC = -485794.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 334432.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318038.6577 EKtot = 78184.9416 EPtot = -396223.5993 BOND = 1380.9957 ANGLE = 3742.5950 DIHED = 5369.6632 1-4 NB = 1812.4175 1-4 EEL = 24313.3430 VDWAALS = 52815.5192 EELEC = -485658.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 334433.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318039.1175 EKtot = 78369.4662 EPtot = -396408.5837 BOND = 1416.2931 ANGLE = 3624.7152 DIHED = 5388.6643 1-4 NB = 1799.9553 1-4 EEL = 24426.2608 VDWAALS = 53459.3908 EELEC = -486523.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 334434.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318039.5416 EKtot = 78153.5932 EPtot = -396193.1348 BOND = 1447.1512 ANGLE = 3710.0821 DIHED = 5381.0477 1-4 NB = 1755.8453 1-4 EEL = 24298.8054 VDWAALS = 51731.1369 EELEC = -484517.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 334435.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318040.7835 EKtot = 78371.4441 EPtot = -396412.2276 BOND = 1342.5748 ANGLE = 3662.0894 DIHED = 5387.9770 1-4 NB = 1836.9199 1-4 EEL = 24364.4313 VDWAALS = 51937.7475 EELEC = -484943.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 334436.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318039.2306 EKtot = 78238.2576 EPtot = -396277.4882 BOND = 1410.6206 ANGLE = 3680.7236 DIHED = 5433.7169 1-4 NB = 1815.0999 1-4 EEL = 24328.5804 VDWAALS = 52709.7961 EELEC = -485656.0256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 334437.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318039.8281 EKtot = 78078.6969 EPtot = -396118.5249 BOND = 1402.5476 ANGLE = 3679.5861 DIHED = 5413.1508 1-4 NB = 1782.6134 1-4 EEL = 24465.4954 VDWAALS = 52312.2144 EELEC = -485174.1326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 334438.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318037.8176 EKtot = 78033.1522 EPtot = -396070.9698 BOND = 1424.3815 ANGLE = 3735.4054 DIHED = 5426.1831 1-4 NB = 1780.2083 1-4 EEL = 24331.5550 VDWAALS = 52218.0123 EELEC = -484986.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 334439.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318039.1281 EKtot = 78236.8316 EPtot = -396275.9597 BOND = 1452.2057 ANGLE = 3672.9124 DIHED = 5380.8958 1-4 NB = 1748.8267 1-4 EEL = 24405.3431 VDWAALS = 52099.2609 EELEC = -485035.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 334440.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318037.8412 EKtot = 78041.4275 EPtot = -396079.2687 BOND = 1420.8142 ANGLE = 3614.2185 DIHED = 5391.3745 1-4 NB = 1802.4010 1-4 EEL = 24383.4220 VDWAALS = 52482.0489 EELEC = -485173.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 334441.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318041.3823 EKtot = 78494.7153 EPtot = -396536.0976 BOND = 1390.1325 ANGLE = 3561.9065 DIHED = 5392.6504 1-4 NB = 1790.0915 1-4 EEL = 24386.0916 VDWAALS = 52002.2527 EELEC = -485059.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 334442.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318039.4293 EKtot = 78043.5539 EPtot = -396082.9832 BOND = 1389.8661 ANGLE = 3681.8168 DIHED = 5407.2291 1-4 NB = 1810.3492 1-4 EEL = 24422.3755 VDWAALS = 52592.2122 EELEC = -485386.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 334443.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318037.9893 EKtot = 77988.5437 EPtot = -396026.5331 BOND = 1413.7321 ANGLE = 3720.4360 DIHED = 5424.6981 1-4 NB = 1795.8913 1-4 EEL = 24393.2801 VDWAALS = 52248.3559 EELEC = -485022.9266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 334444.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318040.3762 EKtot = 78328.9366 EPtot = -396369.3128 BOND = 1367.6219 ANGLE = 3688.8388 DIHED = 5415.2237 1-4 NB = 1772.9989 1-4 EEL = 24426.1692 VDWAALS = 52462.1576 EELEC = -485502.3229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 334445.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318038.8953 EKtot = 78453.9365 EPtot = -396492.8318 BOND = 1365.0845 ANGLE = 3709.8699 DIHED = 5428.6377 1-4 NB = 1768.0135 1-4 EEL = 24334.2445 VDWAALS = 53120.1866 EELEC = -486218.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 334446.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318039.5025 EKtot = 78291.6036 EPtot = -396331.1061 BOND = 1378.0847 ANGLE = 3714.1085 DIHED = 5432.5541 1-4 NB = 1787.1798 1-4 EEL = 24422.1854 VDWAALS = 52490.1000 EELEC = -485555.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 334447.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318039.5391 EKtot = 78133.9352 EPtot = -396173.4743 BOND = 1406.1209 ANGLE = 3736.2234 DIHED = 5402.9101 1-4 NB = 1786.6711 1-4 EEL = 24271.9391 VDWAALS = 52435.1946 EELEC = -485212.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 334448.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318039.4021 EKtot = 78216.8842 EPtot = -396256.2864 BOND = 1407.5988 ANGLE = 3694.4709 DIHED = 5393.3861 1-4 NB = 1786.1577 1-4 EEL = 24404.7973 VDWAALS = 52802.7970 EELEC = -485745.4942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 334449.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318041.6479 EKtot = 78307.2379 EPtot = -396348.8858 BOND = 1359.0755 ANGLE = 3685.4186 DIHED = 5382.6633 1-4 NB = 1818.2606 1-4 EEL = 24379.5833 VDWAALS = 52640.7271 EELEC = -485614.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 334450.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318040.8875 EKtot = 78183.9404 EPtot = -396224.8279 BOND = 1421.5990 ANGLE = 3695.8308 DIHED = 5380.3504 1-4 NB = 1792.5981 1-4 EEL = 24333.7645 VDWAALS = 53221.9984 EELEC = -486070.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 334451.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318040.7485 EKtot = 78117.5470 EPtot = -396158.2954 BOND = 1421.5090 ANGLE = 3647.4423 DIHED = 5320.7904 1-4 NB = 1813.9904 1-4 EEL = 24376.3334 VDWAALS = 52614.1664 EELEC = -485352.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 334452.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318040.8699 EKtot = 78156.3781 EPtot = -396197.2481 BOND = 1379.0260 ANGLE = 3745.3815 DIHED = 5409.8254 1-4 NB = 1811.2097 1-4 EEL = 24350.6114 VDWAALS = 52673.4037 EELEC = -485566.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 334453.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318039.2077 EKtot = 77952.0833 EPtot = -395991.2910 BOND = 1414.9137 ANGLE = 3651.5444 DIHED = 5398.1189 1-4 NB = 1818.3772 1-4 EEL = 24353.1162 VDWAALS = 52778.3124 EELEC = -485405.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 334454.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318039.0361 EKtot = 78199.0611 EPtot = -396238.0973 BOND = 1338.9649 ANGLE = 3726.0515 DIHED = 5399.3164 1-4 NB = 1824.7044 1-4 EEL = 24372.9618 VDWAALS = 52157.5745 EELEC = -485057.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 334455.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318039.3149 EKtot = 78103.8519 EPtot = -396143.1668 BOND = 1421.7820 ANGLE = 3687.4361 DIHED = 5356.5938 1-4 NB = 1768.3142 1-4 EEL = 24366.4894 VDWAALS = 52403.4003 EELEC = -485147.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 334456.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318042.0165 EKtot = 78134.2449 EPtot = -396176.2614 BOND = 1328.5538 ANGLE = 3684.8982 DIHED = 5432.4626 1-4 NB = 1800.3070 1-4 EEL = 24388.8887 VDWAALS = 52244.1673 EELEC = -485055.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 334457.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.5689 EKtot = 78081.8322 EPtot = -396121.4012 BOND = 1365.3863 ANGLE = 3663.8435 DIHED = 5371.8797 1-4 NB = 1805.6572 1-4 EEL = 24401.2733 VDWAALS = 52524.6490 EELEC = -485254.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 334458.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318039.1308 EKtot = 78032.7115 EPtot = -396071.8423 BOND = 1421.9328 ANGLE = 3723.4204 DIHED = 5394.1032 1-4 NB = 1791.5961 1-4 EEL = 24330.2238 VDWAALS = 52466.2523 EELEC = -485199.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 334459.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318041.6076 EKtot = 77920.2107 EPtot = -395961.8183 BOND = 1383.6413 ANGLE = 3720.5150 DIHED = 5386.2125 1-4 NB = 1795.5745 1-4 EEL = 24356.2155 VDWAALS = 52707.1141 EELEC = -485311.0913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 334460.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318041.1123 EKtot = 78112.1895 EPtot = -396153.3018 BOND = 1385.5322 ANGLE = 3731.1064 DIHED = 5395.7136 1-4 NB = 1818.7885 1-4 EEL = 24382.3573 VDWAALS = 51956.1346 EELEC = -484822.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 334461.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318039.0894 EKtot = 78191.7302 EPtot = -396230.8197 BOND = 1363.5460 ANGLE = 3723.1651 DIHED = 5430.2643 1-4 NB = 1779.1202 1-4 EEL = 24292.0224 VDWAALS = 52556.7935 EELEC = -485375.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 334462.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -318039.0434 EKtot = 77664.0725 EPtot = -395703.1159 BOND = 1427.3149 ANGLE = 3701.5755 DIHED = 5421.7567 1-4 NB = 1786.0157 1-4 EEL = 24334.9390 VDWAALS = 52081.5866 EELEC = -484456.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 334463.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318039.8061 EKtot = 78212.8075 EPtot = -396252.6136 BOND = 1422.5478 ANGLE = 3686.2063 DIHED = 5408.1925 1-4 NB = 1757.1635 1-4 EEL = 24280.5871 VDWAALS = 52295.0785 EELEC = -485102.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9051E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 334464.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318039.2213 EKtot = 78259.0446 EPtot = -396298.2660 BOND = 1445.4614 ANGLE = 3654.5806 DIHED = 5427.3076 1-4 NB = 1781.5820 1-4 EEL = 24298.4199 VDWAALS = 52703.9326 EELEC = -485609.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 334465.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.0194 EKtot = 78073.7728 EPtot = -396113.7922 BOND = 1353.3746 ANGLE = 3662.9708 DIHED = 5391.2971 1-4 NB = 1812.9722 1-4 EEL = 24393.6353 VDWAALS = 52621.1367 EELEC = -485349.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 334466.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318039.9717 EKtot = 78021.1073 EPtot = -396061.0790 BOND = 1366.5694 ANGLE = 3677.6647 DIHED = 5396.2538 1-4 NB = 1805.8754 1-4 EEL = 24365.9965 VDWAALS = 52712.4251 EELEC = -485385.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 334467.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318037.3715 EKtot = 77828.8629 EPtot = -395866.2344 BOND = 1413.0076 ANGLE = 3695.5351 DIHED = 5405.8606 1-4 NB = 1785.3494 1-4 EEL = 24303.9386 VDWAALS = 52506.6004 EELEC = -484976.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 334468.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318038.6320 EKtot = 78183.7445 EPtot = -396222.3765 BOND = 1416.1719 ANGLE = 3674.4878 DIHED = 5414.1706 1-4 NB = 1785.8408 1-4 EEL = 24344.9822 VDWAALS = 53014.6914 EELEC = -485872.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 334469.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318039.3767 EKtot = 78223.1618 EPtot = -396262.5385 BOND = 1432.0117 ANGLE = 3656.7360 DIHED = 5407.4194 1-4 NB = 1780.8918 1-4 EEL = 24321.3688 VDWAALS = 52961.2483 EELEC = -485822.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9082E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 334470.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318040.4332 EKtot = 78121.5950 EPtot = -396162.0283 BOND = 1409.7347 ANGLE = 3609.7779 DIHED = 5440.1477 1-4 NB = 1824.1545 1-4 EEL = 24465.1280 VDWAALS = 52336.3103 EELEC = -485247.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 334471.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318039.3702 EKtot = 78237.8014 EPtot = -396277.1717 BOND = 1437.0377 ANGLE = 3624.3850 DIHED = 5410.6816 1-4 NB = 1796.8625 1-4 EEL = 24385.8028 VDWAALS = 51971.9143 EELEC = -484903.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 334472.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318040.4639 EKtot = 77924.8857 EPtot = -395965.3496 BOND = 1372.6571 ANGLE = 3755.4364 DIHED = 5433.9675 1-4 NB = 1816.0440 1-4 EEL = 24387.8843 VDWAALS = 52342.8139 EELEC = -485074.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 334473.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318038.5609 EKtot = 78109.6181 EPtot = -396148.1790 BOND = 1392.1569 ANGLE = 3702.7285 DIHED = 5369.5760 1-4 NB = 1800.7483 1-4 EEL = 24408.1175 VDWAALS = 52167.4436 EELEC = -484988.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 334474.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318039.1242 EKtot = 78300.5281 EPtot = -396339.6522 BOND = 1415.3001 ANGLE = 3646.0338 DIHED = 5407.5426 1-4 NB = 1769.6005 1-4 EEL = 24333.8095 VDWAALS = 52879.7873 EELEC = -485791.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 334475.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318039.4251 EKtot = 78219.9033 EPtot = -396259.3284 BOND = 1337.5810 ANGLE = 3745.1289 DIHED = 5397.0528 1-4 NB = 1811.7610 1-4 EEL = 24443.2960 VDWAALS = 52478.8700 EELEC = -485473.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 334476.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318039.7486 EKtot = 77896.2478 EPtot = -395935.9964 BOND = 1380.1269 ANGLE = 3668.1133 DIHED = 5422.4640 1-4 NB = 1814.3329 1-4 EEL = 24394.3762 VDWAALS = 52710.1974 EELEC = -485325.6071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 334477.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318040.1220 EKtot = 78292.0103 EPtot = -396332.1323 BOND = 1403.3653 ANGLE = 3726.9065 DIHED = 5400.0520 1-4 NB = 1754.1316 1-4 EEL = 24260.8420 VDWAALS = 52221.3987 EELEC = -485098.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 334478.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318039.5273 EKtot = 77849.2865 EPtot = -395888.8138 BOND = 1408.5368 ANGLE = 3690.3669 DIHED = 5380.7774 1-4 NB = 1812.3102 1-4 EEL = 24419.6057 VDWAALS = 52613.3255 EELEC = -485213.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 334479.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318040.8497 EKtot = 78180.4767 EPtot = -396221.3264 BOND = 1337.8648 ANGLE = 3663.5675 DIHED = 5419.1574 1-4 NB = 1806.2918 1-4 EEL = 24446.4888 VDWAALS = 52349.8518 EELEC = -485244.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 334480.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318038.6363 EKtot = 78063.7262 EPtot = -396102.3625 BOND = 1366.7528 ANGLE = 3667.9583 DIHED = 5380.7306 1-4 NB = 1779.8911 1-4 EEL = 24318.7533 VDWAALS = 52803.4728 EELEC = -485419.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 334481.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318039.9900 EKtot = 78002.8656 EPtot = -396042.8555 BOND = 1457.2637 ANGLE = 3646.1373 DIHED = 5433.5727 1-4 NB = 1772.3847 1-4 EEL = 24301.2478 VDWAALS = 52215.9464 EELEC = -484869.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 334482.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318041.0223 EKtot = 78473.5044 EPtot = -396514.5267 BOND = 1401.7380 ANGLE = 3644.3592 DIHED = 5404.5038 1-4 NB = 1796.4613 1-4 EEL = 24321.0098 VDWAALS = 52840.0538 EELEC = -485922.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 334483.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318039.2636 EKtot = 78136.5573 EPtot = -396175.8209 BOND = 1359.4300 ANGLE = 3713.1456 DIHED = 5403.5167 1-4 NB = 1783.6590 1-4 EEL = 24342.4484 VDWAALS = 52220.7930 EELEC = -484998.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 334484.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318039.4574 EKtot = 77809.7648 EPtot = -395849.2222 BOND = 1395.9255 ANGLE = 3755.0129 DIHED = 5387.0994 1-4 NB = 1821.2973 1-4 EEL = 24408.6840 VDWAALS = 52697.1313 EELEC = -485314.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 334485.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318039.2278 EKtot = 78046.9037 EPtot = -396086.1315 BOND = 1374.5763 ANGLE = 3806.2560 DIHED = 5419.6525 1-4 NB = 1760.4896 1-4 EEL = 24353.0110 VDWAALS = 52439.9271 EELEC = -485240.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6573E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 334486.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318039.3189 EKtot = 78158.3419 EPtot = -396197.6608 BOND = 1404.9646 ANGLE = 3701.3397 DIHED = 5384.8772 1-4 NB = 1780.3647 1-4 EEL = 24383.5757 VDWAALS = 52472.2466 EELEC = -485325.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 334487.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318038.4953 EKtot = 77873.5530 EPtot = -395912.0483 BOND = 1414.7511 ANGLE = 3684.3244 DIHED = 5380.4884 1-4 NB = 1801.4228 1-4 EEL = 24369.1170 VDWAALS = 52104.0577 EELEC = -484666.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 334488.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318039.2466 EKtot = 78011.6880 EPtot = -396050.9346 BOND = 1396.6717 ANGLE = 3694.2908 DIHED = 5438.0331 1-4 NB = 1795.8820 1-4 EEL = 24341.5396 VDWAALS = 52474.0714 EELEC = -485191.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 334489.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318039.8044 EKtot = 77997.7394 EPtot = -396037.5438 BOND = 1357.5643 ANGLE = 3767.5356 DIHED = 5401.0361 1-4 NB = 1803.9096 1-4 EEL = 24382.2109 VDWAALS = 52475.2545 EELEC = -485225.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 334490.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318040.4922 EKtot = 78320.1213 EPtot = -396360.6135 BOND = 1360.4919 ANGLE = 3731.5374 DIHED = 5434.3293 1-4 NB = 1786.2141 1-4 EEL = 24355.7025 VDWAALS = 52405.9656 EELEC = -485434.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 334491.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318039.5987 EKtot = 77994.2455 EPtot = -396033.8442 BOND = 1392.8855 ANGLE = 3724.9184 DIHED = 5385.6779 1-4 NB = 1796.7987 1-4 EEL = 24349.0100 VDWAALS = 51684.4682 EELEC = -484367.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 334492.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318039.9505 EKtot = 78158.6171 EPtot = -396198.5677 BOND = 1410.7685 ANGLE = 3746.7178 DIHED = 5355.1935 1-4 NB = 1797.3633 1-4 EEL = 24420.7404 VDWAALS = 52287.3706 EELEC = -485216.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 334493.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318040.7830 EKtot = 78052.1311 EPtot = -396092.9141 BOND = 1412.6752 ANGLE = 3785.9884 DIHED = 5421.7931 1-4 NB = 1796.8371 1-4 EEL = 24344.3522 VDWAALS = 52261.7322 EELEC = -485116.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 334494.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318040.2201 EKtot = 77892.5190 EPtot = -395932.7390 BOND = 1404.2807 ANGLE = 3673.5465 DIHED = 5422.6773 1-4 NB = 1812.7734 1-4 EEL = 24392.4020 VDWAALS = 51865.7878 EELEC = -484504.2068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 334495.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318040.3164 EKtot = 78195.8265 EPtot = -396236.1429 BOND = 1434.8897 ANGLE = 3743.4587 DIHED = 5389.1560 1-4 NB = 1788.7169 1-4 EEL = 24323.9454 VDWAALS = 52443.2798 EELEC = -485359.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 334496.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318038.0438 EKtot = 78145.4207 EPtot = -396183.4645 BOND = 1404.2352 ANGLE = 3812.3384 DIHED = 5380.2720 1-4 NB = 1813.2522 1-4 EEL = 24307.0093 VDWAALS = 52640.5440 EELEC = -485541.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 334497.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318036.1464 EKtot = 78049.0682 EPtot = -396085.2146 BOND = 1439.6388 ANGLE = 3798.6421 DIHED = 5435.6510 1-4 NB = 1789.7047 1-4 EEL = 24320.9543 VDWAALS = 52534.4697 EELEC = -485404.2751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 334498.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318039.3631 EKtot = 78208.4472 EPtot = -396247.8104 BOND = 1473.1997 ANGLE = 3750.8107 DIHED = 5370.7381 1-4 NB = 1784.3897 1-4 EEL = 24302.7169 VDWAALS = 52914.0547 EELEC = -485843.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 334499.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318039.7294 EKtot = 78252.2847 EPtot = -396292.0141 BOND = 1437.5551 ANGLE = 3723.6561 DIHED = 5430.1412 1-4 NB = 1773.9448 1-4 EEL = 24327.6789 VDWAALS = 52431.6913 EELEC = -485416.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 334500.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318038.6530 EKtot = 78293.6051 EPtot = -396332.2581 BOND = 1402.2594 ANGLE = 3753.3474 DIHED = 5451.5892 1-4 NB = 1810.8928 1-4 EEL = 24401.1032 VDWAALS = 52881.8331 EELEC = -486033.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 334501.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318040.6384 EKtot = 78529.9955 EPtot = -396570.6339 BOND = 1381.3605 ANGLE = 3728.9692 DIHED = 5433.4468 1-4 NB = 1808.1206 1-4 EEL = 24396.7266 VDWAALS = 52878.0001 EELEC = -486197.2577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 334502.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318040.0750 EKtot = 77911.3477 EPtot = -395951.4227 BOND = 1403.4449 ANGLE = 3710.8721 DIHED = 5463.8435 1-4 NB = 1803.1836 1-4 EEL = 24390.2949 VDWAALS = 52476.8927 EELEC = -485199.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 334503.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318039.0255 EKtot = 77931.3067 EPtot = -395970.3323 BOND = 1393.4444 ANGLE = 3772.6333 DIHED = 5411.5753 1-4 NB = 1766.0628 1-4 EEL = 24286.0615 VDWAALS = 52691.8161 EELEC = -485291.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 334504.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318039.8103 EKtot = 78343.8636 EPtot = -396383.6739 BOND = 1359.8621 ANGLE = 3731.3914 DIHED = 5398.1645 1-4 NB = 1809.8842 1-4 EEL = 24444.1395 VDWAALS = 52250.8842 EELEC = -485377.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 334505.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318040.3588 EKtot = 78217.8129 EPtot = -396258.1717 BOND = 1349.2420 ANGLE = 3732.6868 DIHED = 5411.7540 1-4 NB = 1801.9348 1-4 EEL = 24354.3487 VDWAALS = 52318.2917 EELEC = -485226.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 334506.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318040.8759 EKtot = 78033.2141 EPtot = -396074.0900 BOND = 1465.0149 ANGLE = 3728.1423 DIHED = 5391.3466 1-4 NB = 1792.0310 1-4 EEL = 24359.7054 VDWAALS = 53302.2886 EELEC = -486112.6189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 334507.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318040.8159 EKtot = 78183.3697 EPtot = -396224.1855 BOND = 1363.0223 ANGLE = 3822.9644 DIHED = 5447.3485 1-4 NB = 1772.8393 1-4 EEL = 24346.4651 VDWAALS = 52807.3814 EELEC = -485784.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 334508.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318039.7975 EKtot = 78204.0341 EPtot = -396243.8316 BOND = 1347.2034 ANGLE = 3810.9481 DIHED = 5424.0327 1-4 NB = 1822.3030 1-4 EEL = 24355.5672 VDWAALS = 52147.7253 EELEC = -485151.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 334509.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318039.1507 EKtot = 78087.7940 EPtot = -396126.9447 BOND = 1383.7403 ANGLE = 3658.8129 DIHED = 5386.8326 1-4 NB = 1792.8853 1-4 EEL = 24411.9606 VDWAALS = 52246.1513 EELEC = -485007.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 334510.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318040.1650 EKtot = 78176.7113 EPtot = -396216.8764 BOND = 1383.7965 ANGLE = 3782.2659 DIHED = 5395.1737 1-4 NB = 1778.2375 1-4 EEL = 24353.6697 VDWAALS = 51749.3126 EELEC = -484659.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7344E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 334511.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318040.6283 EKtot = 78193.5364 EPtot = -396234.1647 BOND = 1382.7424 ANGLE = 3705.7882 DIHED = 5379.8520 1-4 NB = 1822.7175 1-4 EEL = 24348.4051 VDWAALS = 52537.1005 EELEC = -485410.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 334512.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318039.6301 EKtot = 77828.8290 EPtot = -395868.4591 BOND = 1351.6550 ANGLE = 3728.8288 DIHED = 5405.8896 1-4 NB = 1829.0716 1-4 EEL = 24392.5098 VDWAALS = 52193.6426 EELEC = -484770.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 334513.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318039.1130 EKtot = 77945.7100 EPtot = -395984.8230 BOND = 1371.1551 ANGLE = 3784.6230 DIHED = 5411.5209 1-4 NB = 1775.4799 1-4 EEL = 24376.5999 VDWAALS = 52600.6929 EELEC = -485304.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 334514.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318040.2624 EKtot = 78041.9480 EPtot = -396082.2105 BOND = 1395.7376 ANGLE = 3669.9371 DIHED = 5467.2892 1-4 NB = 1795.3072 1-4 EEL = 24391.4822 VDWAALS = 52517.7449 EELEC = -485319.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 334515.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318039.3425 EKtot = 78161.7683 EPtot = -396201.1108 BOND = 1318.8917 ANGLE = 3723.5872 DIHED = 5442.6814 1-4 NB = 1802.2007 1-4 EEL = 24334.5581 VDWAALS = 52467.2671 EELEC = -485290.2970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 334516.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318039.0423 EKtot = 78143.7656 EPtot = -396182.8078 BOND = 1396.3695 ANGLE = 3745.9307 DIHED = 5382.7562 1-4 NB = 1813.8353 1-4 EEL = 24366.2397 VDWAALS = 52455.9076 EELEC = -485343.8467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 334517.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318039.0781 EKtot = 78095.3640 EPtot = -396134.4420 BOND = 1390.5854 ANGLE = 3691.8929 DIHED = 5421.0580 1-4 NB = 1797.8585 1-4 EEL = 24401.8179 VDWAALS = 52162.2475 EELEC = -484999.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 334518.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318038.7131 EKtot = 77938.9988 EPtot = -395977.7119 BOND = 1363.0239 ANGLE = 3754.1794 DIHED = 5395.8456 1-4 NB = 1800.1707 1-4 EEL = 24276.7307 VDWAALS = 52275.2112 EELEC = -484842.8735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 334519.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318040.3571 EKtot = 78068.1499 EPtot = -396108.5070 BOND = 1395.7302 ANGLE = 3712.5803 DIHED = 5384.9643 1-4 NB = 1791.0850 1-4 EEL = 24341.2815 VDWAALS = 51950.7579 EELEC = -484684.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6612E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 334520.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318037.8360 EKtot = 77953.6906 EPtot = -395991.5266 BOND = 1395.5600 ANGLE = 3763.5358 DIHED = 5406.1939 1-4 NB = 1787.3566 1-4 EEL = 24335.5996 VDWAALS = 52143.4673 EELEC = -484823.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 334521.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318039.3401 EKtot = 77795.6821 EPtot = -395835.0222 BOND = 1434.7555 ANGLE = 3702.8932 DIHED = 5424.0268 1-4 NB = 1794.4346 1-4 EEL = 24318.3094 VDWAALS = 52300.2081 EELEC = -484809.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 334522.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318039.7930 EKtot = 78514.6636 EPtot = -396554.4567 BOND = 1369.6850 ANGLE = 3756.8980 DIHED = 5437.7693 1-4 NB = 1774.6388 1-4 EEL = 24236.2009 VDWAALS = 52241.4899 EELEC = -485371.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 334523.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318039.8627 EKtot = 78253.4403 EPtot = -396293.3030 BOND = 1379.9646 ANGLE = 3794.2156 DIHED = 5420.6419 1-4 NB = 1789.3141 1-4 EEL = 24294.3079 VDWAALS = 52851.8446 EELEC = -485823.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 334524.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318039.4405 EKtot = 77906.5495 EPtot = -395945.9900 BOND = 1361.2306 ANGLE = 3729.4449 DIHED = 5374.9678 1-4 NB = 1821.0936 1-4 EEL = 24378.9455 VDWAALS = 52563.2221 EELEC = -485174.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 334525.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318039.5039 EKtot = 78344.5609 EPtot = -396384.0648 BOND = 1404.2022 ANGLE = 3672.5966 DIHED = 5379.6374 1-4 NB = 1773.5167 1-4 EEL = 24329.6755 VDWAALS = 52366.3974 EELEC = -485310.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 334526.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318039.4275 EKtot = 78025.9348 EPtot = -396065.3623 BOND = 1403.3395 ANGLE = 3762.2125 DIHED = 5366.3176 1-4 NB = 1807.0650 1-4 EEL = 24386.9384 VDWAALS = 52100.8007 EELEC = -484892.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3430E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 334527.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318038.5077 EKtot = 78062.7974 EPtot = -396101.3051 BOND = 1380.5037 ANGLE = 3704.7711 DIHED = 5405.8488 1-4 NB = 1778.3386 1-4 EEL = 24367.2772 VDWAALS = 52024.9104 EELEC = -484762.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 334528.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318038.7028 EKtot = 77984.8521 EPtot = -396023.5549 BOND = 1406.3933 ANGLE = 3700.7074 DIHED = 5408.6930 1-4 NB = 1754.4923 1-4 EEL = 24287.5088 VDWAALS = 52370.0975 EELEC = -484951.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 334529.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318038.6089 EKtot = 78343.1443 EPtot = -396381.7531 BOND = 1379.9027 ANGLE = 3713.7590 DIHED = 5403.4862 1-4 NB = 1813.1054 1-4 EEL = 24425.4662 VDWAALS = 52361.7301 EELEC = -485479.2027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 334530.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318040.0140 EKtot = 78018.8455 EPtot = -396058.8595 BOND = 1397.6009 ANGLE = 3749.1724 DIHED = 5430.4914 1-4 NB = 1772.6201 1-4 EEL = 24305.0998 VDWAALS = 52412.1503 EELEC = -485125.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 334531.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318038.3689 EKtot = 78171.3907 EPtot = -396209.7597 BOND = 1401.7099 ANGLE = 3771.3575 DIHED = 5417.8227 1-4 NB = 1778.0202 1-4 EEL = 24361.2991 VDWAALS = 52353.1483 EELEC = -485293.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 334532.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318038.4146 EKtot = 78062.3534 EPtot = -396100.7680 BOND = 1386.7252 ANGLE = 3753.4619 DIHED = 5422.9139 1-4 NB = 1794.6234 1-4 EEL = 24341.4667 VDWAALS = 52570.9979 EELEC = -485370.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 334533.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318040.7749 EKtot = 78252.3203 EPtot = -396293.0952 BOND = 1392.7324 ANGLE = 3737.4714 DIHED = 5410.7367 1-4 NB = 1802.0051 1-4 EEL = 24304.0739 VDWAALS = 52291.5434 EELEC = -485231.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 334534.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318041.3448 EKtot = 78259.5743 EPtot = -396300.9191 BOND = 1336.7661 ANGLE = 3670.7210 DIHED = 5402.3101 1-4 NB = 1809.3625 1-4 EEL = 24395.3248 VDWAALS = 51990.8033 EELEC = -484906.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 334535.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318040.0750 EKtot = 78321.0494 EPtot = -396361.1245 BOND = 1408.6292 ANGLE = 3678.9590 DIHED = 5389.8429 1-4 NB = 1797.4684 1-4 EEL = 24396.2126 VDWAALS = 52494.0191 EELEC = -485526.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9059E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 334536.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318040.5657 EKtot = 77945.7959 EPtot = -395986.3617 BOND = 1422.3049 ANGLE = 3719.9638 DIHED = 5406.0460 1-4 NB = 1805.6174 1-4 EEL = 24407.0882 VDWAALS = 52669.6065 EELEC = -485416.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 334537.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318037.1265 EKtot = 78199.2822 EPtot = -396236.4087 BOND = 1386.5000 ANGLE = 3732.6403 DIHED = 5334.2261 1-4 NB = 1775.2416 1-4 EEL = 24387.0588 VDWAALS = 52462.4470 EELEC = -485314.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 334538.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318040.8584 EKtot = 78191.7199 EPtot = -396232.5783 BOND = 1404.2331 ANGLE = 3676.0263 DIHED = 5388.6975 1-4 NB = 1786.6551 1-4 EEL = 24298.3377 VDWAALS = 52565.1961 EELEC = -485351.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 334539.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318040.2936 EKtot = 78028.1024 EPtot = -396068.3960 BOND = 1433.0033 ANGLE = 3667.7585 DIHED = 5425.0378 1-4 NB = 1796.1581 1-4 EEL = 24345.2767 VDWAALS = 51830.0459 EELEC = -484565.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 334540.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318039.2988 EKtot = 78496.2358 EPtot = -396535.5346 BOND = 1421.0064 ANGLE = 3741.5118 DIHED = 5403.5291 1-4 NB = 1782.3032 1-4 EEL = 24323.8891 VDWAALS = 52724.5929 EELEC = -485932.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 334541.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318038.6408 EKtot = 77892.8985 EPtot = -395931.5392 BOND = 1437.8796 ANGLE = 3667.1375 DIHED = 5377.8092 1-4 NB = 1802.2238 1-4 EEL = 24360.4416 VDWAALS = 52189.0509 EELEC = -484766.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 334542.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318040.0779 EKtot = 78288.0091 EPtot = -396328.0870 BOND = 1440.8828 ANGLE = 3662.5409 DIHED = 5364.7573 1-4 NB = 1804.2468 1-4 EEL = 24370.2995 VDWAALS = 51681.8322 EELEC = -484652.6467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5676E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 334543.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318037.2250 EKtot = 77794.5195 EPtot = -395831.7445 BOND = 1397.4450 ANGLE = 3741.5681 DIHED = 5344.2538 1-4 NB = 1812.6007 1-4 EEL = 24392.2848 VDWAALS = 51920.2386 EELEC = -484440.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 334544.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318037.7781 EKtot = 77872.9853 EPtot = -395910.7634 BOND = 1395.1322 ANGLE = 3751.0351 DIHED = 5420.9472 1-4 NB = 1800.5814 1-4 EEL = 24382.7297 VDWAALS = 51945.1613 EELEC = -484606.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 334545.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318041.4995 EKtot = 78002.5104 EPtot = -396044.0099 BOND = 1434.4948 ANGLE = 3733.6790 DIHED = 5386.3856 1-4 NB = 1809.2476 1-4 EEL = 24364.0013 VDWAALS = 52532.4122 EELEC = -485304.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 334546.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318040.3213 EKtot = 78120.1449 EPtot = -396160.4662 BOND = 1414.6924 ANGLE = 3733.7256 DIHED = 5437.5527 1-4 NB = 1819.7236 1-4 EEL = 24387.6714 VDWAALS = 52200.4290 EELEC = -485154.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 334547.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318040.7690 EKtot = 78205.6440 EPtot = -396246.4130 BOND = 1423.0491 ANGLE = 3721.7616 DIHED = 5395.0876 1-4 NB = 1791.6997 1-4 EEL = 24274.4749 VDWAALS = 52557.7592 EELEC = -485410.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 334548.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318038.7737 EKtot = 78367.4819 EPtot = -396406.2557 BOND = 1464.7155 ANGLE = 3690.5087 DIHED = 5381.2635 1-4 NB = 1790.9070 1-4 EEL = 24321.4712 VDWAALS = 52042.8102 EELEC = -485097.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 334549.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318039.2905 EKtot = 78019.2475 EPtot = -396058.5380 BOND = 1419.4292 ANGLE = 3704.3506 DIHED = 5386.0812 1-4 NB = 1805.1838 1-4 EEL = 24384.8147 VDWAALS = 52618.4512 EELEC = -485376.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 334550.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318040.5811 EKtot = 78066.7432 EPtot = -396107.3243 BOND = 1408.4445 ANGLE = 3789.8220 DIHED = 5429.8621 1-4 NB = 1773.6472 1-4 EEL = 24314.3090 VDWAALS = 52332.5449 EELEC = -485155.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 334551.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318039.9734 EKtot = 78038.1683 EPtot = -396078.1417 BOND = 1476.5707 ANGLE = 3684.9233 DIHED = 5390.6137 1-4 NB = 1819.9718 1-4 EEL = 24381.9545 VDWAALS = 52432.6205 EELEC = -485264.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 334552.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318040.9579 EKtot = 78033.8151 EPtot = -396074.7730 BOND = 1422.2862 ANGLE = 3712.3961 DIHED = 5392.5377 1-4 NB = 1777.6367 1-4 EEL = 24340.3771 VDWAALS = 52515.6131 EELEC = -485235.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 334553.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318040.5254 EKtot = 78238.5089 EPtot = -396279.0342 BOND = 1434.8639 ANGLE = 3665.6420 DIHED = 5380.2361 1-4 NB = 1807.4755 1-4 EEL = 24363.8778 VDWAALS = 52301.4578 EELEC = -485232.5873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 334554.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318040.5443 EKtot = 78150.4937 EPtot = -396191.0380 BOND = 1388.9451 ANGLE = 3681.9812 DIHED = 5429.4358 1-4 NB = 1785.7733 1-4 EEL = 24337.9389 VDWAALS = 52165.8805 EELEC = -484980.9927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 334555.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318039.5816 EKtot = 77740.3300 EPtot = -395779.9116 BOND = 1392.4063 ANGLE = 3670.8732 DIHED = 5392.4853 1-4 NB = 1806.5934 1-4 EEL = 24400.1730 VDWAALS = 52360.8345 EELEC = -484803.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 334556.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318040.1632 EKtot = 78347.5855 EPtot = -396387.7488 BOND = 1408.2450 ANGLE = 3799.2745 DIHED = 5404.3290 1-4 NB = 1796.2847 1-4 EEL = 24328.0845 VDWAALS = 52283.1367 EELEC = -485407.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 334557.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318038.5628 EKtot = 77918.0306 EPtot = -395956.5935 BOND = 1403.7321 ANGLE = 3738.2720 DIHED = 5396.3014 1-4 NB = 1770.7700 1-4 EEL = 24323.9394 VDWAALS = 52450.8883 EELEC = -485040.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 334558.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318039.1864 EKtot = 78112.9452 EPtot = -396152.1316 BOND = 1449.6100 ANGLE = 3652.9119 DIHED = 5409.1140 1-4 NB = 1827.3911 1-4 EEL = 24370.8043 VDWAALS = 52553.8994 EELEC = -485415.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 334559.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318039.0724 EKtot = 78182.7606 EPtot = -396221.8329 BOND = 1385.0641 ANGLE = 3724.8801 DIHED = 5453.9177 1-4 NB = 1799.0252 1-4 EEL = 24343.4525 VDWAALS = 52432.8391 EELEC = -485361.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 334560.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318038.8650 EKtot = 78215.6681 EPtot = -396254.5331 BOND = 1376.2276 ANGLE = 3654.8519 DIHED = 5430.0397 1-4 NB = 1780.2259 1-4 EEL = 24337.5919 VDWAALS = 52507.3157 EELEC = -485340.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7251E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 334561.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318038.8584 EKtot = 78035.2823 EPtot = -396074.1407 BOND = 1351.6282 ANGLE = 3712.0907 DIHED = 5380.9747 1-4 NB = 1792.5389 1-4 EEL = 24404.3784 VDWAALS = 52414.7805 EELEC = -485130.5321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 334562.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318038.8902 EKtot = 78248.8486 EPtot = -396287.7389 BOND = 1397.2756 ANGLE = 3691.4157 DIHED = 5428.2643 1-4 NB = 1763.3584 1-4 EEL = 24365.2187 VDWAALS = 52520.5929 EELEC = -485453.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 334563.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318039.4356 EKtot = 78130.8032 EPtot = -396170.2388 BOND = 1412.7838 ANGLE = 3642.0356 DIHED = 5368.5849 1-4 NB = 1777.9519 1-4 EEL = 24311.9336 VDWAALS = 52723.2128 EELEC = -485406.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 334564.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318040.0339 EKtot = 78152.8843 EPtot = -396192.9182 BOND = 1384.8421 ANGLE = 3662.7383 DIHED = 5404.8509 1-4 NB = 1789.0658 1-4 EEL = 24387.3525 VDWAALS = 52412.2378 EELEC = -485234.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 334565.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318039.0910 EKtot = 78113.6212 EPtot = -396152.7123 BOND = 1424.6820 ANGLE = 3685.9616 DIHED = 5446.4501 1-4 NB = 1797.4587 1-4 EEL = 24307.8662 VDWAALS = 52143.9041 EELEC = -484959.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 334566.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318039.5833 EKtot = 78047.7487 EPtot = -396087.3320 BOND = 1429.8927 ANGLE = 3685.0574 DIHED = 5406.5402 1-4 NB = 1817.6984 1-4 EEL = 24371.1411 VDWAALS = 52919.0606 EELEC = -485716.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 334567.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318038.9823 EKtot = 77886.2498 EPtot = -395925.2321 BOND = 1423.6494 ANGLE = 3668.8564 DIHED = 5372.4721 1-4 NB = 1813.0427 1-4 EEL = 24359.2007 VDWAALS = 52351.8226 EELEC = -484914.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 334568.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318040.1197 EKtot = 78187.6082 EPtot = -396227.7279 BOND = 1407.2249 ANGLE = 3688.7319 DIHED = 5373.8483 1-4 NB = 1783.5213 1-4 EEL = 24382.9113 VDWAALS = 52628.9780 EELEC = -485492.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 334569.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318039.8105 EKtot = 78102.0373 EPtot = -396141.8479 BOND = 1357.2502 ANGLE = 3634.9705 DIHED = 5416.2865 1-4 NB = 1820.1128 1-4 EEL = 24400.0431 VDWAALS = 52187.9008 EELEC = -484958.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 334570.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318038.3707 EKtot = 78139.5567 EPtot = -396177.9274 BOND = 1378.4049 ANGLE = 3704.5028 DIHED = 5433.2033 1-4 NB = 1810.8098 1-4 EEL = 24353.1349 VDWAALS = 52151.6030 EELEC = -485009.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 334571.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318040.6019 EKtot = 78038.8563 EPtot = -396079.4582 BOND = 1378.7357 ANGLE = 3707.5516 DIHED = 5394.7283 1-4 NB = 1779.0140 1-4 EEL = 24316.7771 VDWAALS = 52369.2615 EELEC = -485025.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 334572.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318040.5964 EKtot = 78343.5750 EPtot = -396384.1714 BOND = 1368.4455 ANGLE = 3666.8559 DIHED = 5382.1211 1-4 NB = 1798.9727 1-4 EEL = 24339.9624 VDWAALS = 52768.3274 EELEC = -485708.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 334573.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318038.9511 EKtot = 78090.4234 EPtot = -396129.3745 BOND = 1375.9601 ANGLE = 3693.5548 DIHED = 5396.2212 1-4 NB = 1784.8214 1-4 EEL = 24296.4763 VDWAALS = 52202.3174 EELEC = -484878.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 334574.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318039.6990 EKtot = 78095.0603 EPtot = -396134.7593 BOND = 1321.6164 ANGLE = 3762.8257 DIHED = 5454.5581 1-4 NB = 1776.4702 1-4 EEL = 24350.1392 VDWAALS = 52631.4024 EELEC = -485431.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 334575.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318037.9948 EKtot = 78222.2398 EPtot = -396260.2346 BOND = 1338.8320 ANGLE = 3721.5673 DIHED = 5392.7740 1-4 NB = 1781.4445 1-4 EEL = 24427.8668 VDWAALS = 51870.1934 EELEC = -484792.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 334576.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318040.1122 EKtot = 77967.7335 EPtot = -396007.8457 BOND = 1385.6655 ANGLE = 3641.8673 DIHED = 5390.3180 1-4 NB = 1765.4205 1-4 EEL = 24339.3248 VDWAALS = 52416.4917 EELEC = -484946.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 334577.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318040.2257 EKtot = 78118.2909 EPtot = -396158.5167 BOND = 1343.6974 ANGLE = 3720.6862 DIHED = 5412.7301 1-4 NB = 1789.9142 1-4 EEL = 24365.4826 VDWAALS = 52349.6024 EELEC = -485140.6296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 334578.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318039.8685 EKtot = 77831.3439 EPtot = -395871.2124 BOND = 1402.2876 ANGLE = 3633.1096 DIHED = 5418.6328 1-4 NB = 1798.6545 1-4 EEL = 24372.6438 VDWAALS = 52455.8370 EELEC = -484952.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 334579.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318040.6936 EKtot = 78333.8672 EPtot = -396374.5608 BOND = 1391.9774 ANGLE = 3696.4894 DIHED = 5386.6652 1-4 NB = 1785.0577 1-4 EEL = 24359.1241 VDWAALS = 52491.1345 EELEC = -485485.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 334580.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318037.9048 EKtot = 78040.5860 EPtot = -396078.4908 BOND = 1471.5897 ANGLE = 3626.1035 DIHED = 5402.1074 1-4 NB = 1783.6454 1-4 EEL = 24383.1420 VDWAALS = 53174.5600 EELEC = -485919.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 334581.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318038.5864 EKtot = 78010.8574 EPtot = -396049.4439 BOND = 1382.0631 ANGLE = 3688.3142 DIHED = 5424.3149 1-4 NB = 1766.6675 1-4 EEL = 24344.9912 VDWAALS = 52239.6162 EELEC = -484895.4110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 334582.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318039.6171 EKtot = 78055.2596 EPtot = -396094.8767 BOND = 1424.9998 ANGLE = 3673.7318 DIHED = 5410.5949 1-4 NB = 1777.7368 1-4 EEL = 24322.6467 VDWAALS = 52563.0851 EELEC = -485267.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 334583.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318039.2725 EKtot = 78267.5264 EPtot = -396306.7988 BOND = 1327.0908 ANGLE = 3738.9052 DIHED = 5371.1100 1-4 NB = 1799.8103 1-4 EEL = 24372.3317 VDWAALS = 52203.6284 EELEC = -485119.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 334584.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318039.0143 EKtot = 78290.5744 EPtot = -396329.5887 BOND = 1340.8283 ANGLE = 3759.7569 DIHED = 5403.3971 1-4 NB = 1798.1646 1-4 EEL = 24365.6138 VDWAALS = 52856.5691 EELEC = -485853.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 334585.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318039.4926 EKtot = 78165.4696 EPtot = -396204.9621 BOND = 1318.9403 ANGLE = 3675.6465 DIHED = 5395.5862 1-4 NB = 1808.4434 1-4 EEL = 24411.1992 VDWAALS = 52494.9431 EELEC = -485309.7208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 334586.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318039.7273 EKtot = 77953.1941 EPtot = -395992.9215 BOND = 1407.5300 ANGLE = 3634.0848 DIHED = 5445.3770 1-4 NB = 1801.9406 1-4 EEL = 24426.5062 VDWAALS = 52581.5508 EELEC = -485289.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 334587.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318039.9699 EKtot = 78275.2697 EPtot = -396315.2396 BOND = 1340.6302 ANGLE = 3675.0072 DIHED = 5416.8256 1-4 NB = 1790.4338 1-4 EEL = 24433.1868 VDWAALS = 52563.2945 EELEC = -485534.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 334588.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318038.5357 EKtot = 78148.5651 EPtot = -396187.1008 BOND = 1395.1149 ANGLE = 3722.8446 DIHED = 5391.1392 1-4 NB = 1779.9147 1-4 EEL = 24392.7691 VDWAALS = 52606.7544 EELEC = -485475.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 334589.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318038.9989 EKtot = 77928.0831 EPtot = -395967.0820 BOND = 1353.2813 ANGLE = 3699.3597 DIHED = 5402.2209 1-4 NB = 1803.9869 1-4 EEL = 24392.6673 VDWAALS = 51963.1199 EELEC = -484581.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 334590.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318041.1279 EKtot = 78234.4818 EPtot = -396275.6096 BOND = 1376.2711 ANGLE = 3636.1209 DIHED = 5397.7510 1-4 NB = 1808.6628 1-4 EEL = 24330.7277 VDWAALS = 52367.3030 EELEC = -485192.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 334591.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318040.2096 EKtot = 77951.2651 EPtot = -395991.4748 BOND = 1404.3381 ANGLE = 3620.3240 DIHED = 5438.2504 1-4 NB = 1806.3743 1-4 EEL = 24473.0885 VDWAALS = 52293.2337 EELEC = -485027.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 334592.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318040.0462 EKtot = 78412.8356 EPtot = -396452.8818 BOND = 1368.5629 ANGLE = 3724.0013 DIHED = 5399.9519 1-4 NB = 1805.4669 1-4 EEL = 24366.4291 VDWAALS = 52090.5642 EELEC = -485207.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 334593.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318041.6930 EKtot = 78320.3555 EPtot = -396362.0485 BOND = 1388.5647 ANGLE = 3720.0836 DIHED = 5392.5291 1-4 NB = 1779.3530 1-4 EEL = 24311.7677 VDWAALS = 52536.0154 EELEC = -485490.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 334594.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318039.3406 EKtot = 77799.6492 EPtot = -395838.9898 BOND = 1415.8155 ANGLE = 3756.1411 DIHED = 5359.1271 1-4 NB = 1781.1465 1-4 EEL = 24351.2979 VDWAALS = 52448.9784 EELEC = -484951.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 334595.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318039.5051 EKtot = 77878.4798 EPtot = -395917.9849 BOND = 1356.9800 ANGLE = 3711.4110 DIHED = 5404.6096 1-4 NB = 1782.7665 1-4 EEL = 24333.7497 VDWAALS = 52529.8208 EELEC = -485037.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 334596.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318040.4662 EKtot = 78441.4954 EPtot = -396481.9616 BOND = 1353.5361 ANGLE = 3735.5004 DIHED = 5401.7891 1-4 NB = 1800.5433 1-4 EEL = 24340.6147 VDWAALS = 52811.8007 EELEC = -485925.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 334597.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318039.7888 EKtot = 78310.0689 EPtot = -396349.8577 BOND = 1417.9757 ANGLE = 3723.3492 DIHED = 5381.7027 1-4 NB = 1743.7779 1-4 EEL = 24307.2718 VDWAALS = 52417.4693 EELEC = -485341.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 334598.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318038.2994 EKtot = 77855.6286 EPtot = -395893.9280 BOND = 1379.7143 ANGLE = 3721.1670 DIHED = 5396.3901 1-4 NB = 1771.6697 1-4 EEL = 24319.2700 VDWAALS = 52766.3718 EELEC = -485248.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 334599.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318040.5304 EKtot = 78257.6835 EPtot = -396298.2139 BOND = 1394.7639 ANGLE = 3630.2466 DIHED = 5433.2622 1-4 NB = 1818.3849 1-4 EEL = 24330.5891 VDWAALS = 52496.1681 EELEC = -485401.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 334600.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318039.3785 EKtot = 78258.7447 EPtot = -396298.1232 BOND = 1393.2330 ANGLE = 3690.2917 DIHED = 5449.4157 1-4 NB = 1791.1214 1-4 EEL = 24432.1755 VDWAALS = 53079.5666 EELEC = -486133.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 334601.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318039.8709 EKtot = 78324.4679 EPtot = -396364.3388 BOND = 1404.0734 ANGLE = 3728.0392 DIHED = 5404.7642 1-4 NB = 1784.6959 1-4 EEL = 24398.8127 VDWAALS = 52598.0134 EELEC = -485682.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 334602.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318039.5127 EKtot = 78278.1221 EPtot = -396317.6348 BOND = 1406.8837 ANGLE = 3709.7407 DIHED = 5375.2723 1-4 NB = 1775.4229 1-4 EEL = 24371.1717 VDWAALS = 52426.0383 EELEC = -485382.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 334603.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318040.0571 EKtot = 78304.2737 EPtot = -396344.3308 BOND = 1432.5916 ANGLE = 3690.0058 DIHED = 5401.4667 1-4 NB = 1793.6541 1-4 EEL = 24400.9935 VDWAALS = 52535.0372 EELEC = -485598.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 334604.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318040.7046 EKtot = 78058.3040 EPtot = -396099.0086 BOND = 1365.2100 ANGLE = 3697.2099 DIHED = 5382.3110 1-4 NB = 1815.3474 1-4 EEL = 24456.2659 VDWAALS = 52424.2356 EELEC = -485239.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 334605.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318037.7669 EKtot = 77951.7693 EPtot = -395989.5363 BOND = 1404.4418 ANGLE = 3758.0914 DIHED = 5372.3779 1-4 NB = 1776.9130 1-4 EEL = 24319.3285 VDWAALS = 52815.8454 EELEC = -485436.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 334606.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318039.1577 EKtot = 78241.5265 EPtot = -396280.6842 BOND = 1414.7603 ANGLE = 3701.0027 DIHED = 5439.3518 1-4 NB = 1754.0342 1-4 EEL = 24351.4631 VDWAALS = 52978.5864 EELEC = -485919.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 334607.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318039.9078 EKtot = 78128.2764 EPtot = -396168.1843 BOND = 1349.0815 ANGLE = 3701.2221 DIHED = 5410.7322 1-4 NB = 1806.5379 1-4 EEL = 24386.0400 VDWAALS = 52463.5857 EELEC = -485285.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 334608.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.9272 EKtot = 78081.3636 EPtot = -396121.2907 BOND = 1414.3069 ANGLE = 3714.2909 DIHED = 5420.0823 1-4 NB = 1789.3801 1-4 EEL = 24257.6713 VDWAALS = 52363.4631 EELEC = -485080.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 334609.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318040.2047 EKtot = 78220.9129 EPtot = -396261.1176 BOND = 1405.2147 ANGLE = 3717.5845 DIHED = 5392.2268 1-4 NB = 1804.8239 1-4 EEL = 24395.1165 VDWAALS = 52288.5752 EELEC = -485264.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 334610.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318040.3421 EKtot = 78057.2756 EPtot = -396097.6178 BOND = 1395.9843 ANGLE = 3745.3331 DIHED = 5427.4581 1-4 NB = 1803.5041 1-4 EEL = 24361.7548 VDWAALS = 52499.8235 EELEC = -485331.4756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 334611.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318038.6008 EKtot = 77847.8490 EPtot = -395886.4498 BOND = 1409.0706 ANGLE = 3718.9648 DIHED = 5391.3245 1-4 NB = 1795.9881 1-4 EEL = 24382.0479 VDWAALS = 52409.7174 EELEC = -484993.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 334612.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -318041.3749 EKtot = 78604.1413 EPtot = -396645.5161 BOND = 1433.8199 ANGLE = 3697.6126 DIHED = 5381.1930 1-4 NB = 1779.0593 1-4 EEL = 24382.0581 VDWAALS = 52198.7382 EELEC = -485517.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 334613.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318039.9520 EKtot = 78243.1277 EPtot = -396283.0797 BOND = 1429.1605 ANGLE = 3702.4484 DIHED = 5355.2292 1-4 NB = 1798.9914 1-4 EEL = 24352.1894 VDWAALS = 52490.4745 EELEC = -485411.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 334614.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318039.1105 EKtot = 78080.0317 EPtot = -396119.1422 BOND = 1455.8860 ANGLE = 3699.1327 DIHED = 5410.3394 1-4 NB = 1783.9380 1-4 EEL = 24337.5732 VDWAALS = 52167.1427 EELEC = -484973.1541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 334615.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318040.3317 EKtot = 78510.6218 EPtot = -396550.9536 BOND = 1338.5926 ANGLE = 3667.9603 DIHED = 5418.6582 1-4 NB = 1820.4821 1-4 EEL = 24367.5405 VDWAALS = 52803.3127 EELEC = -485967.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 334616.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318040.5175 EKtot = 77976.3650 EPtot = -396016.8825 BOND = 1387.4880 ANGLE = 3774.9169 DIHED = 5373.7422 1-4 NB = 1789.1167 1-4 EEL = 24399.2576 VDWAALS = 52214.8931 EELEC = -484956.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 334617.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318040.5441 EKtot = 78478.5230 EPtot = -396519.0671 BOND = 1389.9176 ANGLE = 3703.8245 DIHED = 5382.8174 1-4 NB = 1807.3855 1-4 EEL = 24355.6442 VDWAALS = 52588.4588 EELEC = -485747.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 334618.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318039.4401 EKtot = 77864.9799 EPtot = -395904.4200 BOND = 1419.6568 ANGLE = 3660.2537 DIHED = 5383.5346 1-4 NB = 1836.9514 1-4 EEL = 24449.4808 VDWAALS = 52344.5502 EELEC = -484998.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 334619.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318036.9985 EKtot = 77829.1539 EPtot = -395866.1524 BOND = 1399.5993 ANGLE = 3704.3481 DIHED = 5404.3631 1-4 NB = 1793.7742 1-4 EEL = 24428.5853 VDWAALS = 52055.4163 EELEC = -484652.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 334620.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318040.1640 EKtot = 77873.9834 EPtot = -395914.1474 BOND = 1421.8295 ANGLE = 3784.8862 DIHED = 5422.9615 1-4 NB = 1784.1826 1-4 EEL = 24291.8173 VDWAALS = 52937.8816 EELEC = -485557.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 334621.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -318039.9397 EKtot = 78688.6849 EPtot = -396728.6245 BOND = 1398.4137 ANGLE = 3779.7836 DIHED = 5370.4096 1-4 NB = 1796.5800 1-4 EEL = 24341.1536 VDWAALS = 52396.1479 EELEC = -485811.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 334622.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318038.7985 EKtot = 77817.6752 EPtot = -395856.4737 BOND = 1445.6653 ANGLE = 3750.3999 DIHED = 5393.9120 1-4 NB = 1785.7336 1-4 EEL = 24358.7796 VDWAALS = 52281.2657 EELEC = -484872.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 334623.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318040.1448 EKtot = 78330.3075 EPtot = -396370.4522 BOND = 1429.2453 ANGLE = 3714.9277 DIHED = 5386.4593 1-4 NB = 1800.0332 1-4 EEL = 24330.1787 VDWAALS = 52418.7207 EELEC = -485450.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 334624.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318041.0279 EKtot = 78341.2172 EPtot = -396382.2451 BOND = 1397.2517 ANGLE = 3692.7482 DIHED = 5405.7834 1-4 NB = 1804.5526 1-4 EEL = 24368.5308 VDWAALS = 52613.6711 EELEC = -485664.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 334625.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318038.2034 EKtot = 78129.5144 EPtot = -396167.7178 BOND = 1423.6184 ANGLE = 3765.3296 DIHED = 5396.9340 1-4 NB = 1813.4844 1-4 EEL = 24335.6831 VDWAALS = 52050.2320 EELEC = -484952.9993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 334626.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318038.0479 EKtot = 78069.4504 EPtot = -396107.4983 BOND = 1422.8749 ANGLE = 3750.7138 DIHED = 5388.2586 1-4 NB = 1780.2162 1-4 EEL = 24383.8901 VDWAALS = 52881.1215 EELEC = -485714.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 334627.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318040.0990 EKtot = 78022.8623 EPtot = -396062.9614 BOND = 1400.9977 ANGLE = 3677.7609 DIHED = 5385.6196 1-4 NB = 1789.1348 1-4 EEL = 24334.2630 VDWAALS = 52451.9794 EELEC = -485102.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 334628.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318039.6538 EKtot = 78079.3632 EPtot = -396119.0170 BOND = 1322.1962 ANGLE = 3736.3758 DIHED = 5392.8726 1-4 NB = 1839.7930 1-4 EEL = 24429.9888 VDWAALS = 52604.6913 EELEC = -485444.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 334629.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318039.5851 EKtot = 78082.2461 EPtot = -396121.8312 BOND = 1332.6187 ANGLE = 3721.4987 DIHED = 5422.8239 1-4 NB = 1764.4560 1-4 EEL = 24470.5651 VDWAALS = 52934.4582 EELEC = -485768.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 334630.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318040.5204 EKtot = 78009.5924 EPtot = -396050.1128 BOND = 1424.8060 ANGLE = 3689.8939 DIHED = 5372.4610 1-4 NB = 1784.4364 1-4 EEL = 24398.5841 VDWAALS = 52362.5656 EELEC = -485082.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 334631.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318038.7221 EKtot = 77695.2371 EPtot = -395733.9592 BOND = 1403.8558 ANGLE = 3781.4822 DIHED = 5370.1719 1-4 NB = 1804.6495 1-4 EEL = 24346.1095 VDWAALS = 52738.8609 EELEC = -485179.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 334632.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318040.0858 EKtot = 78115.0172 EPtot = -396155.1030 BOND = 1350.8833 ANGLE = 3716.4657 DIHED = 5420.0352 1-4 NB = 1816.0375 1-4 EEL = 24386.1030 VDWAALS = 52329.6318 EELEC = -485174.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 334633.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318039.6911 EKtot = 77922.4597 EPtot = -395962.1508 BOND = 1443.7301 ANGLE = 3739.7269 DIHED = 5413.4778 1-4 NB = 1822.6335 1-4 EEL = 24381.9702 VDWAALS = 52322.0340 EELEC = -485085.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 334634.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318039.6539 EKtot = 77835.2073 EPtot = -395874.8612 BOND = 1394.1354 ANGLE = 3699.7721 DIHED = 5442.6040 1-4 NB = 1804.7416 1-4 EEL = 24401.8338 VDWAALS = 52452.6265 EELEC = -485070.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 334635.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318039.4970 EKtot = 78207.4512 EPtot = -396246.9482 BOND = 1428.3270 ANGLE = 3729.7922 DIHED = 5434.0149 1-4 NB = 1814.1139 1-4 EEL = 24405.3542 VDWAALS = 52772.9098 EELEC = -485831.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 334636.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318039.0324 EKtot = 78249.7495 EPtot = -396288.7820 BOND = 1425.8435 ANGLE = 3721.8348 DIHED = 5365.5095 1-4 NB = 1810.9601 1-4 EEL = 24370.3862 VDWAALS = 52303.4736 EELEC = -485286.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 334637.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318039.8713 EKtot = 78336.2991 EPtot = -396376.1703 BOND = 1419.8971 ANGLE = 3662.7736 DIHED = 5455.6417 1-4 NB = 1790.5026 1-4 EEL = 24362.4711 VDWAALS = 52576.8753 EELEC = -485644.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 334638.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318040.4710 EKtot = 78231.1615 EPtot = -396271.6326 BOND = 1360.3121 ANGLE = 3720.2348 DIHED = 5448.5418 1-4 NB = 1784.9197 1-4 EEL = 24448.5897 VDWAALS = 52306.0395 EELEC = -485340.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 334639.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318039.7379 EKtot = 78419.0538 EPtot = -396458.7917 BOND = 1339.6415 ANGLE = 3669.4618 DIHED = 5398.0592 1-4 NB = 1822.4491 1-4 EEL = 24429.3721 VDWAALS = 52692.9656 EELEC = -485810.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 334640.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318039.2983 EKtot = 78098.9606 EPtot = -396138.2589 BOND = 1435.4114 ANGLE = 3679.1103 DIHED = 5399.1003 1-4 NB = 1765.7169 1-4 EEL = 24319.2148 VDWAALS = 51649.9646 EELEC = -484386.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 334641.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318040.0279 EKtot = 78368.9346 EPtot = -396408.9625 BOND = 1377.2417 ANGLE = 3708.1572 DIHED = 5380.9807 1-4 NB = 1810.0542 1-4 EEL = 24392.7854 VDWAALS = 52823.6086 EELEC = -485901.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 334642.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318038.8295 EKtot = 78163.6220 EPtot = -396202.4515 BOND = 1483.0103 ANGLE = 3642.5461 DIHED = 5385.8888 1-4 NB = 1788.2685 1-4 EEL = 24290.6993 VDWAALS = 52862.3497 EELEC = -485655.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 334643.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318039.4067 EKtot = 77865.1043 EPtot = -395904.5110 BOND = 1382.3634 ANGLE = 3713.7749 DIHED = 5339.3990 1-4 NB = 1768.6160 1-4 EEL = 24372.5828 VDWAALS = 52565.6315 EELEC = -485046.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 334644.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318039.1614 EKtot = 78395.7458 EPtot = -396434.9072 BOND = 1402.2233 ANGLE = 3692.6789 DIHED = 5379.5812 1-4 NB = 1789.0176 1-4 EEL = 24347.7367 VDWAALS = 52020.1053 EELEC = -485066.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 334645.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318039.8739 EKtot = 77912.7882 EPtot = -395952.6621 BOND = 1395.1509 ANGLE = 3723.1810 DIHED = 5422.5412 1-4 NB = 1806.0279 1-4 EEL = 24384.8686 VDWAALS = 52349.5032 EELEC = -485033.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 334646.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318039.0982 EKtot = 77964.0506 EPtot = -396003.1487 BOND = 1429.7987 ANGLE = 3718.4462 DIHED = 5384.8631 1-4 NB = 1804.8605 1-4 EEL = 24363.1234 VDWAALS = 52417.5701 EELEC = -485121.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 334647.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318038.9980 EKtot = 78013.5049 EPtot = -396052.5029 BOND = 1358.8204 ANGLE = 3719.9768 DIHED = 5412.3437 1-4 NB = 1821.8913 1-4 EEL = 24373.3444 VDWAALS = 52643.3669 EELEC = -485382.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 334648.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318039.4776 EKtot = 78263.4926 EPtot = -396302.9702 BOND = 1363.6704 ANGLE = 3634.5107 DIHED = 5381.6497 1-4 NB = 1807.4525 1-4 EEL = 24402.2132 VDWAALS = 52132.5088 EELEC = -485024.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 334649.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318038.4225 EKtot = 78037.5111 EPtot = -396075.9337 BOND = 1425.0557 ANGLE = 3734.0465 DIHED = 5387.8020 1-4 NB = 1799.0855 1-4 EEL = 24378.2793 VDWAALS = 53114.0075 EELEC = -485914.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 334650.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318038.5350 EKtot = 78144.0003 EPtot = -396182.5353 BOND = 1404.9382 ANGLE = 3751.4613 DIHED = 5427.8345 1-4 NB = 1801.7756 1-4 EEL = 24350.5030 VDWAALS = 52146.5670 EELEC = -485065.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3731E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 334651.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318039.6093 EKtot = 78582.9704 EPtot = -396622.5797 BOND = 1360.8719 ANGLE = 3713.2671 DIHED = 5409.5070 1-4 NB = 1784.2157 1-4 EEL = 24341.0807 VDWAALS = 52297.1609 EELEC = -485528.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 334652.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318040.0286 EKtot = 78259.3137 EPtot = -396299.3424 BOND = 1358.7952 ANGLE = 3729.0000 DIHED = 5412.3937 1-4 NB = 1794.6385 1-4 EEL = 24409.5857 VDWAALS = 52092.6500 EELEC = -485096.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 334653.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318040.8171 EKtot = 78182.6755 EPtot = -396223.4926 BOND = 1417.4419 ANGLE = 3662.7810 DIHED = 5432.6925 1-4 NB = 1799.3729 1-4 EEL = 24324.1852 VDWAALS = 52133.8645 EELEC = -484993.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 334654.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318040.0943 EKtot = 78087.7287 EPtot = -396127.8229 BOND = 1394.6906 ANGLE = 3651.0775 DIHED = 5377.5455 1-4 NB = 1778.2800 1-4 EEL = 24365.3776 VDWAALS = 52703.9359 EELEC = -485398.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 334655.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318040.4317 EKtot = 78255.9756 EPtot = -396296.4073 BOND = 1410.0930 ANGLE = 3582.8699 DIHED = 5416.9101 1-4 NB = 1789.5175 1-4 EEL = 24381.3795 VDWAALS = 52618.4949 EELEC = -485495.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 334656.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318040.3243 EKtot = 77990.9198 EPtot = -396031.2441 BOND = 1400.8883 ANGLE = 3619.7632 DIHED = 5409.0830 1-4 NB = 1809.0640 1-4 EEL = 24399.9863 VDWAALS = 52562.7342 EELEC = -485232.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 334657.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318041.3960 EKtot = 78518.7657 EPtot = -396560.1617 BOND = 1373.5878 ANGLE = 3695.4306 DIHED = 5433.7330 1-4 NB = 1795.8543 1-4 EEL = 24390.5048 VDWAALS = 52453.6385 EELEC = -485702.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 334658.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318040.3827 EKtot = 78121.5927 EPtot = -396161.9754 BOND = 1433.3229 ANGLE = 3663.8481 DIHED = 5370.1345 1-4 NB = 1755.3136 1-4 EEL = 24385.2116 VDWAALS = 52522.5006 EELEC = -485292.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 334659.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318040.2562 EKtot = 78113.1706 EPtot = -396153.4268 BOND = 1386.7542 ANGLE = 3666.9643 DIHED = 5434.7325 1-4 NB = 1814.1193 1-4 EEL = 24383.4712 VDWAALS = 52224.6978 EELEC = -485064.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 334660.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318041.0588 EKtot = 78491.5609 EPtot = -396532.6197 BOND = 1346.7537 ANGLE = 3719.1955 DIHED = 5417.2589 1-4 NB = 1797.3486 1-4 EEL = 24349.7613 VDWAALS = 52561.9396 EELEC = -485724.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 334661.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318038.4653 EKtot = 77869.5058 EPtot = -395907.9711 BOND = 1361.1056 ANGLE = 3666.2149 DIHED = 5426.4498 1-4 NB = 1818.5890 1-4 EEL = 24399.7258 VDWAALS = 52336.2148 EELEC = -484916.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 334662.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318039.8915 EKtot = 78167.6797 EPtot = -396207.5712 BOND = 1432.8795 ANGLE = 3640.9725 DIHED = 5421.2606 1-4 NB = 1774.6932 1-4 EEL = 24340.4629 VDWAALS = 52288.8016 EELEC = -485106.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 334663.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318040.0884 EKtot = 77996.0934 EPtot = -396036.1818 BOND = 1407.4066 ANGLE = 3750.9044 DIHED = 5410.9396 1-4 NB = 1767.5931 1-4 EEL = 24398.0025 VDWAALS = 52226.7201 EELEC = -484997.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 334664.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318040.4711 EKtot = 78298.6170 EPtot = -396339.0881 BOND = 1368.0274 ANGLE = 3663.3386 DIHED = 5459.2291 1-4 NB = 1782.7570 1-4 EEL = 24340.2633 VDWAALS = 52245.3039 EELEC = -485198.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 334665.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318039.0198 EKtot = 78233.2350 EPtot = -396272.2549 BOND = 1389.4863 ANGLE = 3760.3474 DIHED = 5424.8667 1-4 NB = 1735.8059 1-4 EEL = 24330.6140 VDWAALS = 52590.5693 EELEC = -485503.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 334666.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318038.9492 EKtot = 78168.7252 EPtot = -396207.6744 BOND = 1312.2038 ANGLE = 3698.8592 DIHED = 5412.9583 1-4 NB = 1802.9227 1-4 EEL = 24414.7642 VDWAALS = 52454.7607 EELEC = -485304.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 334667.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318039.6338 EKtot = 78067.5887 EPtot = -396107.2225 BOND = 1405.0747 ANGLE = 3671.4343 DIHED = 5390.1079 1-4 NB = 1805.3422 1-4 EEL = 24352.4129 VDWAALS = 52998.1080 EELEC = -485729.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 334668.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318039.5960 EKtot = 78101.8994 EPtot = -396141.4954 BOND = 1411.8745 ANGLE = 3718.5144 DIHED = 5437.2208 1-4 NB = 1773.2534 1-4 EEL = 24391.2216 VDWAALS = 52378.8708 EELEC = -485252.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 334669.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318038.5481 EKtot = 78158.3530 EPtot = -396196.9010 BOND = 1416.5108 ANGLE = 3770.9827 DIHED = 5414.1814 1-4 NB = 1780.0427 1-4 EEL = 24339.2608 VDWAALS = 52486.4327 EELEC = -485404.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 334670.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318039.0131 EKtot = 77993.1984 EPtot = -396032.2115 BOND = 1429.0305 ANGLE = 3714.7312 DIHED = 5423.0059 1-4 NB = 1799.5467 1-4 EEL = 24387.9572 VDWAALS = 52442.8808 EELEC = -485229.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 334671.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318039.9582 EKtot = 77793.2357 EPtot = -395833.1939 BOND = 1418.8143 ANGLE = 3700.9034 DIHED = 5440.3231 1-4 NB = 1787.3723 1-4 EEL = 24338.9788 VDWAALS = 52274.5698 EELEC = -484794.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 334672.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318039.5635 EKtot = 78192.0194 EPtot = -396231.5829 BOND = 1376.8593 ANGLE = 3683.7034 DIHED = 5383.1423 1-4 NB = 1797.8633 1-4 EEL = 24360.7198 VDWAALS = 52446.4361 EELEC = -485280.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 334673.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318039.2090 EKtot = 78014.4139 EPtot = -396053.6229 BOND = 1431.2322 ANGLE = 3673.3723 DIHED = 5426.6372 1-4 NB = 1784.8836 1-4 EEL = 24357.4771 VDWAALS = 52408.5693 EELEC = -485135.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 334674.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318039.2934 EKtot = 78056.3096 EPtot = -396095.6030 BOND = 1363.8537 ANGLE = 3735.1549 DIHED = 5443.5830 1-4 NB = 1785.2690 1-4 EEL = 24386.8137 VDWAALS = 52121.7934 EELEC = -484932.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 334675.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318041.4902 EKtot = 77987.0640 EPtot = -396028.5543 BOND = 1374.9126 ANGLE = 3700.5808 DIHED = 5410.9761 1-4 NB = 1798.5978 1-4 EEL = 24282.7880 VDWAALS = 51779.0623 EELEC = -484375.4718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 334676.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.5781 EKtot = 78163.5752 EPtot = -396204.1533 BOND = 1400.9015 ANGLE = 3725.3553 DIHED = 5417.6095 1-4 NB = 1775.9381 1-4 EEL = 24348.1467 VDWAALS = 52319.3721 EELEC = -485191.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 334677.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318038.0366 EKtot = 78153.3109 EPtot = -396191.3475 BOND = 1379.5067 ANGLE = 3805.5868 DIHED = 5405.5646 1-4 NB = 1782.4960 1-4 EEL = 24376.9628 VDWAALS = 52264.2439 EELEC = -485205.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 334678.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318038.5484 EKtot = 77885.0576 EPtot = -395923.6059 BOND = 1420.1722 ANGLE = 3687.5337 DIHED = 5407.5723 1-4 NB = 1784.6541 1-4 EEL = 24266.6615 VDWAALS = 52200.0062 EELEC = -484690.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 334679.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318039.9067 EKtot = 77821.2810 EPtot = -395861.1876 BOND = 1396.0402 ANGLE = 3814.3690 DIHED = 5400.3590 1-4 NB = 1813.5995 1-4 EEL = 24357.3453 VDWAALS = 52376.3934 EELEC = -485019.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 334680.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318041.0380 EKtot = 78260.1465 EPtot = -396301.1844 BOND = 1422.0188 ANGLE = 3684.3825 DIHED = 5437.1972 1-4 NB = 1765.9707 1-4 EEL = 24338.4751 VDWAALS = 52453.9222 EELEC = -485403.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 334681.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318040.9251 EKtot = 77950.2464 EPtot = -395991.1715 BOND = 1386.2722 ANGLE = 3685.0020 DIHED = 5416.5006 1-4 NB = 1786.0974 1-4 EEL = 24306.1692 VDWAALS = 52777.1649 EELEC = -485348.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 334682.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318040.2756 EKtot = 78273.9702 EPtot = -396314.2459 BOND = 1441.8432 ANGLE = 3719.9039 DIHED = 5404.0952 1-4 NB = 1766.4274 1-4 EEL = 24324.8562 VDWAALS = 52465.9071 EELEC = -485437.2789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 334683.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318041.7010 EKtot = 78358.2834 EPtot = -396399.9845 BOND = 1418.0410 ANGLE = 3694.3664 DIHED = 5413.3584 1-4 NB = 1780.2658 1-4 EEL = 24283.8817 VDWAALS = 52452.5610 EELEC = -485442.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 334684.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318040.3480 EKtot = 77953.0263 EPtot = -395993.3744 BOND = 1391.0940 ANGLE = 3738.5669 DIHED = 5402.3236 1-4 NB = 1764.9602 1-4 EEL = 24326.4595 VDWAALS = 52140.3246 EELEC = -484757.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 334685.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318039.4344 EKtot = 78125.4288 EPtot = -396164.8632 BOND = 1438.0948 ANGLE = 3646.3131 DIHED = 5432.9179 1-4 NB = 1776.4933 1-4 EEL = 24289.5894 VDWAALS = 52077.3204 EELEC = -484825.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 334686.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318040.1503 EKtot = 78049.9919 EPtot = -396090.1421 BOND = 1402.4547 ANGLE = 3679.5085 DIHED = 5387.8608 1-4 NB = 1766.7557 1-4 EEL = 24350.6260 VDWAALS = 52323.7047 EELEC = -485001.0526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 334687.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318040.9023 EKtot = 78409.5423 EPtot = -396450.4446 BOND = 1426.1558 ANGLE = 3680.6875 DIHED = 5368.3569 1-4 NB = 1783.9348 1-4 EEL = 24333.5073 VDWAALS = 52655.3613 EELEC = -485698.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 334688.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318039.0958 EKtot = 78145.1529 EPtot = -396184.2487 BOND = 1362.0781 ANGLE = 3735.4236 DIHED = 5358.0150 1-4 NB = 1794.0473 1-4 EEL = 24337.8583 VDWAALS = 52666.2815 EELEC = -485437.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 334689.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.4383 EKtot = 78144.6377 EPtot = -396185.0760 BOND = 1383.3423 ANGLE = 3685.4026 DIHED = 5416.8128 1-4 NB = 1806.8216 1-4 EEL = 24300.3362 VDWAALS = 52144.6029 EELEC = -484922.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 334690.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318039.3002 EKtot = 78074.4499 EPtot = -396113.7501 BOND = 1368.2615 ANGLE = 3713.5149 DIHED = 5361.4613 1-4 NB = 1798.2609 1-4 EEL = 24278.9044 VDWAALS = 52439.2937 EELEC = -485073.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 334691.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318038.3463 EKtot = 78168.1202 EPtot = -396206.4665 BOND = 1422.4071 ANGLE = 3671.8490 DIHED = 5427.7506 1-4 NB = 1788.7384 1-4 EEL = 24287.7805 VDWAALS = 52770.3400 EELEC = -485575.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 334692.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318039.7231 EKtot = 78159.1662 EPtot = -396198.8893 BOND = 1441.6254 ANGLE = 3662.5562 DIHED = 5414.6972 1-4 NB = 1771.0656 1-4 EEL = 24341.3168 VDWAALS = 52625.8586 EELEC = -485456.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 334693.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318041.0500 EKtot = 78363.0254 EPtot = -396404.0754 BOND = 1402.2769 ANGLE = 3664.5249 DIHED = 5437.8725 1-4 NB = 1790.6288 1-4 EEL = 24336.3738 VDWAALS = 52374.5266 EELEC = -485410.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 334694.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318039.8947 EKtot = 78074.0677 EPtot = -396113.9624 BOND = 1350.4061 ANGLE = 3738.3422 DIHED = 5397.0333 1-4 NB = 1779.4856 1-4 EEL = 24308.2534 VDWAALS = 52377.8996 EELEC = -485065.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 334695.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318039.6213 EKtot = 77927.2247 EPtot = -395966.8461 BOND = 1384.4823 ANGLE = 3712.9142 DIHED = 5395.9077 1-4 NB = 1801.6646 1-4 EEL = 24381.2566 VDWAALS = 52418.3501 EELEC = -485061.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 334696.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318041.8910 EKtot = 78372.3296 EPtot = -396414.2205 BOND = 1357.9333 ANGLE = 3727.3940 DIHED = 5414.2117 1-4 NB = 1798.4702 1-4 EEL = 24264.6328 VDWAALS = 52297.5230 EELEC = -485274.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 334697.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318038.7857 EKtot = 77926.5444 EPtot = -395965.3302 BOND = 1354.4260 ANGLE = 3708.3673 DIHED = 5396.4738 1-4 NB = 1797.6131 1-4 EEL = 24334.0286 VDWAALS = 52524.0500 EELEC = -485080.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 334698.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318040.4041 EKtot = 78143.8723 EPtot = -396184.2764 BOND = 1411.7151 ANGLE = 3675.3991 DIHED = 5398.4483 1-4 NB = 1794.9055 1-4 EEL = 24342.5931 VDWAALS = 52189.0729 EELEC = -484996.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 334699.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318039.7595 EKtot = 78448.4073 EPtot = -396488.1668 BOND = 1421.2898 ANGLE = 3702.6399 DIHED = 5365.3759 1-4 NB = 1738.0450 1-4 EEL = 24299.8340 VDWAALS = 52525.0234 EELEC = -485540.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 334700.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318039.3554 EKtot = 78380.2802 EPtot = -396419.6355 BOND = 1370.4114 ANGLE = 3740.7733 DIHED = 5440.3804 1-4 NB = 1792.5518 1-4 EEL = 24344.7906 VDWAALS = 52638.8125 EELEC = -485747.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 334701.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318040.6625 EKtot = 78014.8832 EPtot = -396055.5457 BOND = 1388.4327 ANGLE = 3654.8751 DIHED = 5438.2992 1-4 NB = 1784.3551 1-4 EEL = 24405.8636 VDWAALS = 52618.3259 EELEC = -485345.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 334702.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318041.1309 EKtot = 78390.8997 EPtot = -396432.0307 BOND = 1373.1974 ANGLE = 3703.5976 DIHED = 5413.5948 1-4 NB = 1804.2422 1-4 EEL = 24302.9660 VDWAALS = 52172.1079 EELEC = -485201.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 334703.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318040.7320 EKtot = 78070.4771 EPtot = -396111.2091 BOND = 1364.6209 ANGLE = 3705.0289 DIHED = 5383.6206 1-4 NB = 1768.1130 1-4 EEL = 24282.4820 VDWAALS = 52498.4282 EELEC = -485113.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 334704.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318040.8554 EKtot = 78169.4029 EPtot = -396210.2583 BOND = 1390.8424 ANGLE = 3710.0119 DIHED = 5379.2637 1-4 NB = 1781.0759 1-4 EEL = 24316.7968 VDWAALS = 51912.5990 EELEC = -484700.8480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 334705.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318039.8111 EKtot = 77967.0967 EPtot = -396006.9078 BOND = 1362.1388 ANGLE = 3731.5077 DIHED = 5372.3256 1-4 NB = 1761.7866 1-4 EEL = 24254.0485 VDWAALS = 52406.0530 EELEC = -484894.7680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 334706.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318039.4208 EKtot = 78231.9450 EPtot = -396271.3658 BOND = 1404.5430 ANGLE = 3759.8195 DIHED = 5387.3376 1-4 NB = 1750.6827 1-4 EEL = 24316.3045 VDWAALS = 52393.8817 EELEC = -485283.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 334707.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318041.8233 EKtot = 78410.4271 EPtot = -396452.2503 BOND = 1398.2607 ANGLE = 3648.7857 DIHED = 5399.9190 1-4 NB = 1780.2211 1-4 EEL = 24365.9704 VDWAALS = 53031.6297 EELEC = -486077.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 334708.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318040.9709 EKtot = 78201.0428 EPtot = -396242.0137 BOND = 1400.7092 ANGLE = 3677.6702 DIHED = 5363.5666 1-4 NB = 1775.6780 1-4 EEL = 24374.8565 VDWAALS = 52825.1902 EELEC = -485659.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 334709.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318039.2873 EKtot = 77921.9139 EPtot = -395961.2012 BOND = 1363.2183 ANGLE = 3713.8637 DIHED = 5417.3948 1-4 NB = 1789.0483 1-4 EEL = 24301.6773 VDWAALS = 52508.1586 EELEC = -485054.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 334710.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318040.0724 EKtot = 78303.7010 EPtot = -396343.7734 BOND = 1334.9279 ANGLE = 3660.8675 DIHED = 5391.7128 1-4 NB = 1803.9681 1-4 EEL = 24342.8046 VDWAALS = 52336.4152 EELEC = -485214.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 334711.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.0776 EKtot = 78074.1774 EPtot = -396114.2549 BOND = 1368.3998 ANGLE = 3721.1659 DIHED = 5422.0804 1-4 NB = 1804.8847 1-4 EEL = 24360.5485 VDWAALS = 52842.3832 EELEC = -485633.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 334712.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318040.8772 EKtot = 78503.8498 EPtot = -396544.7270 BOND = 1397.0679 ANGLE = 3708.1551 DIHED = 5421.6362 1-4 NB = 1800.2760 1-4 EEL = 24254.9865 VDWAALS = 52505.0161 EELEC = -485631.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 334713.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318039.6600 EKtot = 77975.5768 EPtot = -396015.2368 BOND = 1449.8173 ANGLE = 3690.7534 DIHED = 5353.6551 1-4 NB = 1813.8311 1-4 EEL = 24372.2537 VDWAALS = 52321.5310 EELEC = -485017.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 334714.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318039.7910 EKtot = 78071.7300 EPtot = -396111.5210 BOND = 1369.6920 ANGLE = 3767.1271 DIHED = 5384.8418 1-4 NB = 1813.1246 1-4 EEL = 24293.4132 VDWAALS = 52409.6735 EELEC = -485149.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 334715.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318040.7276 EKtot = 78098.9815 EPtot = -396139.7091 BOND = 1403.7366 ANGLE = 3663.2479 DIHED = 5362.7225 1-4 NB = 1817.4345 1-4 EEL = 24344.3834 VDWAALS = 52122.4156 EELEC = -484853.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 334716.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318041.4140 EKtot = 78396.1409 EPtot = -396437.5549 BOND = 1369.8642 ANGLE = 3724.4237 DIHED = 5402.4110 1-4 NB = 1826.6380 1-4 EEL = 24347.2927 VDWAALS = 52169.4141 EELEC = -485277.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 334717.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318041.0997 EKtot = 78412.7509 EPtot = -396453.8505 BOND = 1396.1912 ANGLE = 3714.3911 DIHED = 5381.5277 1-4 NB = 1798.2981 1-4 EEL = 24267.1231 VDWAALS = 52710.0421 EELEC = -485721.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 334718.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318039.5701 EKtot = 78085.4321 EPtot = -396125.0022 BOND = 1421.8526 ANGLE = 3686.8517 DIHED = 5436.9913 1-4 NB = 1793.1840 1-4 EEL = 24363.1856 VDWAALS = 52472.8048 EELEC = -485299.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 334719.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318042.1427 EKtot = 78455.7913 EPtot = -396497.9340 BOND = 1443.9410 ANGLE = 3739.3830 DIHED = 5391.9281 1-4 NB = 1778.4807 1-4 EEL = 24365.8039 VDWAALS = 51710.5293 EELEC = -484928.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 334720.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318040.5651 EKtot = 78212.7690 EPtot = -396253.3341 BOND = 1483.2446 ANGLE = 3754.8334 DIHED = 5430.3177 1-4 NB = 1781.8647 1-4 EEL = 24279.1538 VDWAALS = 52429.6344 EELEC = -485412.3828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 334721.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318040.9527 EKtot = 78108.7738 EPtot = -396149.7265 BOND = 1411.0635 ANGLE = 3710.7144 DIHED = 5408.1322 1-4 NB = 1787.8361 1-4 EEL = 24331.0263 VDWAALS = 51923.4425 EELEC = -484721.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5970E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 334722.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318040.9696 EKtot = 78073.0699 EPtot = -396114.0395 BOND = 1392.0931 ANGLE = 3744.9107 DIHED = 5416.5457 1-4 NB = 1793.0151 1-4 EEL = 24311.1640 VDWAALS = 52470.5975 EELEC = -485242.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 334723.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318040.3700 EKtot = 78346.5363 EPtot = -396386.9063 BOND = 1416.5543 ANGLE = 3651.9658 DIHED = 5405.7272 1-4 NB = 1784.5396 1-4 EEL = 24338.8431 VDWAALS = 52690.7140 EELEC = -485675.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 334724.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318039.8863 EKtot = 77964.1311 EPtot = -396004.0174 BOND = 1382.7113 ANGLE = 3742.5912 DIHED = 5417.0872 1-4 NB = 1771.4805 1-4 EEL = 24304.1637 VDWAALS = 52508.8409 EELEC = -485130.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 334725.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318040.8274 EKtot = 78125.3454 EPtot = -396166.1728 BOND = 1373.1096 ANGLE = 3691.1222 DIHED = 5473.1716 1-4 NB = 1804.0404 1-4 EEL = 24382.6891 VDWAALS = 52526.2165 EELEC = -485416.5222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 334726.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318039.9028 EKtot = 78147.9182 EPtot = -396187.8210 BOND = 1401.1951 ANGLE = 3720.9110 DIHED = 5413.6045 1-4 NB = 1797.6084 1-4 EEL = 24325.8650 VDWAALS = 52325.8580 EELEC = -485172.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 334727.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318040.6048 EKtot = 78545.9691 EPtot = -396586.5739 BOND = 1376.6418 ANGLE = 3707.8391 DIHED = 5392.9818 1-4 NB = 1790.5776 1-4 EEL = 24386.1049 VDWAALS = 52575.5535 EELEC = -485816.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 334728.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318038.9232 EKtot = 78005.0995 EPtot = -396044.0226 BOND = 1420.6833 ANGLE = 3697.4417 DIHED = 5390.9845 1-4 NB = 1787.9847 1-4 EEL = 24323.0281 VDWAALS = 52307.0894 EELEC = -484971.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 334729.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318038.6171 EKtot = 78207.1870 EPtot = -396245.8042 BOND = 1409.8671 ANGLE = 3699.4469 DIHED = 5444.7258 1-4 NB = 1816.8868 1-4 EEL = 24310.9636 VDWAALS = 52508.9123 EELEC = -485436.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 334730.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318038.4901 EKtot = 77760.8001 EPtot = -395799.2902 BOND = 1409.7359 ANGLE = 3703.1600 DIHED = 5406.5374 1-4 NB = 1809.3174 1-4 EEL = 24407.6968 VDWAALS = 52173.5309 EELEC = -484709.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 334731.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318039.1468 EKtot = 78178.3415 EPtot = -396217.4883 BOND = 1391.3096 ANGLE = 3690.3626 DIHED = 5428.5566 1-4 NB = 1793.7570 1-4 EEL = 24326.2242 VDWAALS = 52538.5664 EELEC = -485386.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 334732.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318039.3360 EKtot = 78145.7222 EPtot = -396185.0582 BOND = 1361.3344 ANGLE = 3697.2479 DIHED = 5445.6495 1-4 NB = 1763.3028 1-4 EEL = 24323.7594 VDWAALS = 52541.7619 EELEC = -485318.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 334733.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318039.4500 EKtot = 77988.9543 EPtot = -396028.4043 BOND = 1362.8627 ANGLE = 3716.2738 DIHED = 5436.9093 1-4 NB = 1789.1258 1-4 EEL = 24288.5708 VDWAALS = 52676.6532 EELEC = -485298.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 334734.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318039.8153 EKtot = 78183.8604 EPtot = -396223.6757 BOND = 1376.5605 ANGLE = 3733.4134 DIHED = 5407.5758 1-4 NB = 1788.9760 1-4 EEL = 24301.5660 VDWAALS = 52661.8899 EELEC = -485493.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 334735.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318039.1740 EKtot = 78070.0393 EPtot = -396109.2133 BOND = 1390.4218 ANGLE = 3703.3598 DIHED = 5389.5426 1-4 NB = 1791.5041 1-4 EEL = 24333.6955 VDWAALS = 52954.5445 EELEC = -485672.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 334736.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318038.6834 EKtot = 77989.1499 EPtot = -396027.8333 BOND = 1428.0925 ANGLE = 3713.9798 DIHED = 5418.7561 1-4 NB = 1774.3191 1-4 EEL = 24351.7924 VDWAALS = 52863.5258 EELEC = -485578.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 334737.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318040.0782 EKtot = 78017.7884 EPtot = -396057.8666 BOND = 1388.4238 ANGLE = 3769.9582 DIHED = 5408.8546 1-4 NB = 1777.5460 1-4 EEL = 24256.2165 VDWAALS = 51717.4799 EELEC = -484376.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 334738.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318040.1646 EKtot = 77962.4153 EPtot = -396002.5799 BOND = 1412.4193 ANGLE = 3730.1111 DIHED = 5413.0620 1-4 NB = 1783.9286 1-4 EEL = 24292.5145 VDWAALS = 52078.1651 EELEC = -484712.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 334739.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318038.7619 EKtot = 77985.5905 EPtot = -396024.3524 BOND = 1393.7769 ANGLE = 3780.6726 DIHED = 5449.6089 1-4 NB = 1790.0462 1-4 EEL = 24305.2598 VDWAALS = 51983.8678 EELEC = -484727.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 334740.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318040.1763 EKtot = 78259.0396 EPtot = -396299.2159 BOND = 1378.1371 ANGLE = 3694.8595 DIHED = 5389.9704 1-4 NB = 1780.3876 1-4 EEL = 24273.1700 VDWAALS = 52594.2909 EELEC = -485410.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 334741.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318041.0364 EKtot = 78297.2302 EPtot = -396338.2666 BOND = 1398.4269 ANGLE = 3738.0236 DIHED = 5373.0662 1-4 NB = 1807.0718 1-4 EEL = 24320.7062 VDWAALS = 52440.4706 EELEC = -485416.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 334742.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318040.1012 EKtot = 77887.8488 EPtot = -395927.9500 BOND = 1416.2322 ANGLE = 3747.3804 DIHED = 5443.1319 1-4 NB = 1771.0291 1-4 EEL = 24310.0592 VDWAALS = 52811.3836 EELEC = -485427.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4367E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 334743.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318039.7343 EKtot = 77737.7552 EPtot = -395777.4894 BOND = 1414.8149 ANGLE = 3713.1573 DIHED = 5393.8430 1-4 NB = 1792.6257 1-4 EEL = 24307.2608 VDWAALS = 52847.4693 EELEC = -485246.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 334744.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318039.6076 EKtot = 78095.2272 EPtot = -396134.8347 BOND = 1442.7596 ANGLE = 3684.1009 DIHED = 5396.4740 1-4 NB = 1806.7942 1-4 EEL = 24410.8259 VDWAALS = 52140.8846 EELEC = -485016.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 334745.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318042.4608 EKtot = 78322.0364 EPtot = -396364.4972 BOND = 1353.4454 ANGLE = 3738.0706 DIHED = 5373.6117 1-4 NB = 1801.1959 1-4 EEL = 24387.4715 VDWAALS = 52154.8672 EELEC = -485173.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 334746.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318040.3142 EKtot = 77874.9994 EPtot = -395915.3136 BOND = 1395.7858 ANGLE = 3745.0703 DIHED = 5456.5947 1-4 NB = 1763.7840 1-4 EEL = 24368.0633 VDWAALS = 52615.3820 EELEC = -485259.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 334747.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318039.8865 EKtot = 78134.0803 EPtot = -396173.9668 BOND = 1386.7840 ANGLE = 3829.8012 DIHED = 5342.9956 1-4 NB = 1795.9889 1-4 EEL = 24303.8124 VDWAALS = 52200.4784 EELEC = -485033.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 334748.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318041.4650 EKtot = 78131.9496 EPtot = -396173.4146 BOND = 1381.5978 ANGLE = 3714.0061 DIHED = 5360.5625 1-4 NB = 1808.1540 1-4 EEL = 24408.0625 VDWAALS = 52427.3828 EELEC = -485273.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 334749.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318041.2876 EKtot = 77976.6832 EPtot = -396017.9708 BOND = 1382.9511 ANGLE = 3704.9164 DIHED = 5388.5470 1-4 NB = 1750.6775 1-4 EEL = 24321.7801 VDWAALS = 51928.2112 EELEC = -484495.0540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 334750.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318041.6533 EKtot = 78273.4443 EPtot = -396315.0976 BOND = 1395.3828 ANGLE = 3692.8274 DIHED = 5367.5828 1-4 NB = 1818.3104 1-4 EEL = 24350.7897 VDWAALS = 52544.0967 EELEC = -485484.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 334751.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318040.6788 EKtot = 78123.3183 EPtot = -396163.9971 BOND = 1395.0514 ANGLE = 3716.2491 DIHED = 5347.6508 1-4 NB = 1805.9238 1-4 EEL = 24344.3794 VDWAALS = 52443.4063 EELEC = -485216.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 334752.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318040.3993 EKtot = 78135.6408 EPtot = -396176.0401 BOND = 1397.7494 ANGLE = 3740.8750 DIHED = 5349.6256 1-4 NB = 1776.3864 1-4 EEL = 24316.4187 VDWAALS = 52120.8036 EELEC = -484877.8989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 334753.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318041.1629 EKtot = 78155.1860 EPtot = -396196.3489 BOND = 1390.9783 ANGLE = 3723.0080 DIHED = 5400.3333 1-4 NB = 1784.1846 1-4 EEL = 24382.2590 VDWAALS = 52781.8544 EELEC = -485658.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 334754.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318040.9790 EKtot = 78147.3137 EPtot = -396188.2927 BOND = 1335.4462 ANGLE = 3675.4647 DIHED = 5365.5451 1-4 NB = 1799.2217 1-4 EEL = 24412.2207 VDWAALS = 52148.2937 EELEC = -484924.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 334755.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318040.0082 EKtot = 78165.4994 EPtot = -396205.5077 BOND = 1415.4046 ANGLE = 3657.8458 DIHED = 5394.3954 1-4 NB = 1779.7475 1-4 EEL = 24244.7635 VDWAALS = 52121.0321 EELEC = -484818.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 334756.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318040.6554 EKtot = 78219.9001 EPtot = -396260.5555 BOND = 1401.4871 ANGLE = 3658.8845 DIHED = 5374.4199 1-4 NB = 1791.3806 1-4 EEL = 24337.3449 VDWAALS = 52477.0540 EELEC = -485301.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 334757.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318040.3991 EKtot = 78155.8263 EPtot = -396196.2254 BOND = 1400.3993 ANGLE = 3681.3982 DIHED = 5427.1619 1-4 NB = 1772.5008 1-4 EEL = 24354.2784 VDWAALS = 52413.8546 EELEC = -485245.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 334758.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318040.7589 EKtot = 78044.7292 EPtot = -396085.4881 BOND = 1349.9267 ANGLE = 3691.5822 DIHED = 5452.9855 1-4 NB = 1763.9911 1-4 EEL = 24293.7514 VDWAALS = 52557.8613 EELEC = -485195.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 334759.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318042.1195 EKtot = 78363.6285 EPtot = -396405.7479 BOND = 1337.1204 ANGLE = 3743.7499 DIHED = 5391.3008 1-4 NB = 1795.6850 1-4 EEL = 24346.1294 VDWAALS = 52488.1707 EELEC = -485507.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9322E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 334760.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318040.7123 EKtot = 78159.1713 EPtot = -396199.8836 BOND = 1393.6754 ANGLE = 3643.9007 DIHED = 5377.3945 1-4 NB = 1797.3709 1-4 EEL = 24340.7494 VDWAALS = 52487.8901 EELEC = -485240.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 334761.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318039.6387 EKtot = 77902.5169 EPtot = -395942.1555 BOND = 1385.7697 ANGLE = 3760.4034 DIHED = 5395.1515 1-4 NB = 1794.0280 1-4 EEL = 24341.7061 VDWAALS = 52154.3444 EELEC = -484773.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 334762.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318039.6630 EKtot = 78049.9227 EPtot = -396089.5857 BOND = 1397.8682 ANGLE = 3798.9525 DIHED = 5446.1338 1-4 NB = 1792.5888 1-4 EEL = 24304.6630 VDWAALS = 52308.3518 EELEC = -485138.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 334763.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318040.5643 EKtot = 78024.7273 EPtot = -396065.2915 BOND = 1369.3509 ANGLE = 3617.6418 DIHED = 5392.4993 1-4 NB = 1789.7556 1-4 EEL = 24383.8002 VDWAALS = 52010.8389 EELEC = -484629.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 334764.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318041.0671 EKtot = 77972.8223 EPtot = -396013.8894 BOND = 1370.2794 ANGLE = 3688.0985 DIHED = 5387.4510 1-4 NB = 1779.4390 1-4 EEL = 24391.8103 VDWAALS = 52390.4963 EELEC = -485021.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 334765.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318038.4574 EKtot = 78167.5239 EPtot = -396205.9813 BOND = 1377.0450 ANGLE = 3726.2610 DIHED = 5398.5646 1-4 NB = 1788.4700 1-4 EEL = 24391.7802 VDWAALS = 52680.0401 EELEC = -485568.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 334766.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318039.1371 EKtot = 77900.3607 EPtot = -395939.4978 BOND = 1403.2550 ANGLE = 3706.4241 DIHED = 5393.3020 1-4 NB = 1768.7759 1-4 EEL = 24336.3920 VDWAALS = 52477.5125 EELEC = -485025.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 334767.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318039.3415 EKtot = 78246.7164 EPtot = -396286.0578 BOND = 1360.6110 ANGLE = 3730.8094 DIHED = 5415.9542 1-4 NB = 1808.9750 1-4 EEL = 24347.6543 VDWAALS = 52757.5153 EELEC = -485707.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 334768.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318039.4624 EKtot = 78083.6896 EPtot = -396123.1521 BOND = 1384.6293 ANGLE = 3664.4999 DIHED = 5381.3535 1-4 NB = 1812.2496 1-4 EEL = 24351.5216 VDWAALS = 52332.2368 EELEC = -485049.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 334769.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318040.6653 EKtot = 78221.0370 EPtot = -396261.7023 BOND = 1417.1496 ANGLE = 3666.5535 DIHED = 5370.0236 1-4 NB = 1775.4343 1-4 EEL = 24308.2693 VDWAALS = 52774.6888 EELEC = -485573.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 334770.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318039.8670 EKtot = 77939.2432 EPtot = -395979.1101 BOND = 1387.9387 ANGLE = 3727.3998 DIHED = 5392.2177 1-4 NB = 1773.6121 1-4 EEL = 24350.1226 VDWAALS = 52059.6159 EELEC = -484670.0170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 334771.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318041.2977 EKtot = 78447.8098 EPtot = -396489.1075 BOND = 1368.2080 ANGLE = 3657.7018 DIHED = 5362.2195 1-4 NB = 1779.0722 1-4 EEL = 24359.9634 VDWAALS = 52918.4953 EELEC = -485934.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 334772.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318039.4986 EKtot = 78041.1157 EPtot = -396080.6144 BOND = 1377.5467 ANGLE = 3639.5380 DIHED = 5415.0573 1-4 NB = 1808.9020 1-4 EEL = 24342.2107 VDWAALS = 52338.8925 EELEC = -485002.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 334773.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318040.2202 EKtot = 78032.2857 EPtot = -396072.5059 BOND = 1400.0173 ANGLE = 3700.9239 DIHED = 5379.3844 1-4 NB = 1790.8075 1-4 EEL = 24273.5218 VDWAALS = 52563.1859 EELEC = -485180.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5662E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 334774.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318040.0302 EKtot = 78284.8288 EPtot = -396324.8590 BOND = 1393.5122 ANGLE = 3733.6402 DIHED = 5421.5988 1-4 NB = 1796.2670 1-4 EEL = 24322.7334 VDWAALS = 52523.0912 EELEC = -485515.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 334775.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318039.6677 EKtot = 78047.7971 EPtot = -396087.4648 BOND = 1390.1666 ANGLE = 3670.3348 DIHED = 5434.9817 1-4 NB = 1757.6289 1-4 EEL = 24264.1734 VDWAALS = 52525.3988 EELEC = -485130.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 334776.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318041.2667 EKtot = 78367.0410 EPtot = -396408.3077 BOND = 1323.7710 ANGLE = 3706.9277 DIHED = 5429.8271 1-4 NB = 1804.6719 1-4 EEL = 24375.9464 VDWAALS = 52358.6688 EELEC = -485408.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 334777.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318039.7379 EKtot = 78246.5333 EPtot = -396286.2712 BOND = 1381.8246 ANGLE = 3718.7700 DIHED = 5358.6253 1-4 NB = 1795.3018 1-4 EEL = 24332.5965 VDWAALS = 52753.8116 EELEC = -485627.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 334778.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318039.7666 EKtot = 78230.0607 EPtot = -396269.8273 BOND = 1396.4194 ANGLE = 3689.6855 DIHED = 5405.5976 1-4 NB = 1792.8720 1-4 EEL = 24328.1184 VDWAALS = 52337.8430 EELEC = -485220.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 334779.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318040.0200 EKtot = 78069.9608 EPtot = -396109.9808 BOND = 1347.7387 ANGLE = 3688.9668 DIHED = 5389.7477 1-4 NB = 1813.0785 1-4 EEL = 24348.3667 VDWAALS = 52008.2287 EELEC = -484706.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 334780.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318040.7844 EKtot = 78421.4920 EPtot = -396462.2764 BOND = 1348.5053 ANGLE = 3721.9919 DIHED = 5437.3271 1-4 NB = 1773.6831 1-4 EEL = 24321.1161 VDWAALS = 52354.4106 EELEC = -485419.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 334781.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318040.9624 EKtot = 78175.7965 EPtot = -396216.7589 BOND = 1317.3653 ANGLE = 3697.7281 DIHED = 5404.7694 1-4 NB = 1812.7069 1-4 EEL = 24373.2218 VDWAALS = 52429.2988 EELEC = -485251.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 334782.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318041.6061 EKtot = 78372.1608 EPtot = -396413.7669 BOND = 1333.6205 ANGLE = 3727.9883 DIHED = 5355.1570 1-4 NB = 1782.5243 1-4 EEL = 24322.3614 VDWAALS = 52685.1386 EELEC = -485620.5569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 334783.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318042.2972 EKtot = 78225.8527 EPtot = -396268.1499 BOND = 1394.6066 ANGLE = 3627.8883 DIHED = 5430.1839 1-4 NB = 1781.3639 1-4 EEL = 24324.7700 VDWAALS = 52536.4191 EELEC = -485363.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 334784.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318040.6950 EKtot = 78184.4512 EPtot = -396225.1463 BOND = 1391.2076 ANGLE = 3704.7271 DIHED = 5409.2161 1-4 NB = 1792.5961 1-4 EEL = 24440.3745 VDWAALS = 52613.9355 EELEC = -485577.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 334785.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318039.0029 EKtot = 78283.6108 EPtot = -396322.6137 BOND = 1427.1527 ANGLE = 3686.6247 DIHED = 5403.4551 1-4 NB = 1758.9393 1-4 EEL = 24325.1362 VDWAALS = 52015.6023 EELEC = -484939.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 334786.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318040.5767 EKtot = 78068.7397 EPtot = -396109.3165 BOND = 1388.4815 ANGLE = 3722.8632 DIHED = 5400.0796 1-4 NB = 1799.0521 1-4 EEL = 24372.7675 VDWAALS = 52390.4890 EELEC = -485183.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 334787.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318040.4282 EKtot = 78057.3864 EPtot = -396097.8146 BOND = 1387.7779 ANGLE = 3723.5889 DIHED = 5398.1275 1-4 NB = 1777.7479 1-4 EEL = 24341.4371 VDWAALS = 52383.5368 EELEC = -485110.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 334788.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318038.4969 EKtot = 77973.2675 EPtot = -396011.7645 BOND = 1422.2921 ANGLE = 3703.3242 DIHED = 5405.2605 1-4 NB = 1780.6581 1-4 EEL = 24304.8554 VDWAALS = 52619.8292 EELEC = -485247.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 334789.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318040.5381 EKtot = 78280.1576 EPtot = -396320.6957 BOND = 1418.2793 ANGLE = 3704.9250 DIHED = 5389.0127 1-4 NB = 1798.4928 1-4 EEL = 24411.8720 VDWAALS = 52371.7277 EELEC = -485415.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 334790.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318040.3573 EKtot = 78098.0295 EPtot = -396138.3868 BOND = 1425.4354 ANGLE = 3620.8793 DIHED = 5424.1533 1-4 NB = 1799.8823 1-4 EEL = 24303.5494 VDWAALS = 52317.3014 EELEC = -485029.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 334791.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318039.1534 EKtot = 77779.9676 EPtot = -395819.1210 BOND = 1393.6577 ANGLE = 3661.1252 DIHED = 5444.4060 1-4 NB = 1797.3133 1-4 EEL = 24354.4393 VDWAALS = 52244.0252 EELEC = -484714.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 334792.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318040.7289 EKtot = 78025.2952 EPtot = -396066.0241 BOND = 1399.6546 ANGLE = 3651.0175 DIHED = 5456.7225 1-4 NB = 1807.7459 1-4 EEL = 24338.2892 VDWAALS = 52398.5584 EELEC = -485118.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 334793.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318040.8411 EKtot = 78384.3359 EPtot = -396425.1770 BOND = 1401.2423 ANGLE = 3729.1031 DIHED = 5422.1191 1-4 NB = 1746.5888 1-4 EEL = 24317.6353 VDWAALS = 52939.2262 EELEC = -485981.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 334794.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318038.8306 EKtot = 77815.2189 EPtot = -395854.0496 BOND = 1392.3337 ANGLE = 3769.5325 DIHED = 5398.9642 1-4 NB = 1801.7969 1-4 EEL = 24388.5986 VDWAALS = 52367.3133 EELEC = -484972.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 334795.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318039.4231 EKtot = 78106.6332 EPtot = -396146.0562 BOND = 1382.6590 ANGLE = 3668.8731 DIHED = 5390.4202 1-4 NB = 1763.4330 1-4 EEL = 24369.4272 VDWAALS = 52206.1793 EELEC = -484927.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 334796.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318041.5118 EKtot = 78172.5748 EPtot = -396214.0866 BOND = 1401.9028 ANGLE = 3671.7003 DIHED = 5448.5163 1-4 NB = 1804.6245 1-4 EEL = 24419.5721 VDWAALS = 52231.5057 EELEC = -485191.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 334797.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318040.2954 EKtot = 78339.4080 EPtot = -396379.7034 BOND = 1377.8727 ANGLE = 3644.3175 DIHED = 5387.1135 1-4 NB = 1787.4428 1-4 EEL = 24401.9985 VDWAALS = 52496.4618 EELEC = -485474.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 334798.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318040.8166 EKtot = 77894.6262 EPtot = -395935.4428 BOND = 1380.6983 ANGLE = 3647.2172 DIHED = 5409.8440 1-4 NB = 1806.3255 1-4 EEL = 24416.0812 VDWAALS = 52666.9279 EELEC = -485262.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 334799.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318040.2431 EKtot = 78362.1871 EPtot = -396402.4301 BOND = 1381.0957 ANGLE = 3662.7400 DIHED = 5436.4159 1-4 NB = 1771.3913 1-4 EEL = 24335.6380 VDWAALS = 52291.9081 EELEC = -485281.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 334800.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318040.3853 EKtot = 78261.3970 EPtot = -396301.7823 BOND = 1369.0656 ANGLE = 3615.6528 DIHED = 5467.9043 1-4 NB = 1803.5543 1-4 EEL = 24391.5547 VDWAALS = 52722.4910 EELEC = -485672.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9992E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 334800.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318039.9342 EKtot = 78128.0764 EPtot = -396168.0106 BOND = 1391.6049 ANGLE = 3698.0560 DIHED = 5400.4300 1-4 NB = 1793.7461 1-4 EEL = 24365.9623 VDWAALS = 52451.2532 EELEC = -485269.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7723E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 334800.000 TEMP(K) = 0.67 PRESS = 0.0 Etot = 1.0364 EKtot = 174.6823 EPtot = 175.0210 BOND = 30.7790 ANGLE = 46.0500 DIHED = 24.9355 1-4 NB = 17.7583 1-4 EEL = 44.3006 VDWAALS = 299.5181 EELEC = 368.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1767 Ewald error estimate: 0.4569E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 8432.62 29.22 | Nonbond 19673.88 68.17 | Bond 4.10 0.01 | Angle 29.76 0.10 | Dihedral 119.33 0.41 | Shake 169.17 0.59 | RunMD 427.87 1.48 | Other 1.20 0.00 | ------------------------------ | Total 28857.95 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.89 3.11 | Build List 920.43 3.19 | --------------------------------- | Total 1817.31 6.30 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11385.55 39.45 | Exclude Masked 255.28 0.88 | Other 1264.01 4.38 | --------------------------------- | Total 12904.83 44.72 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 337.78 1.17 | Grid Charges 276.28 0.96 | Scalar Sum 1304.94 4.52 | Gradient Sum 454.60 1.58 | FFT 2522.13 8.74 | --------------------------------- | Total 4895.73 16.96 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.17 0.16 | Image Reassign 9.26 0.03 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 55.48 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 30392.98 seconds | Master Total CPU time: 30393.98 seconds 8.44 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 30476 seconds | Master Total wall time: 30478 seconds 8.47 hours