------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/09/2009 at 19:52:54 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod355.out | INPCRD: 123_1SVT_chainA_apo_prod354.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod355.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod355.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 =348800.000 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) = 348801.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7304 EKtot = 78267.8121 EPtot = -396295.5425 BOND = 1414.6313 ANGLE = 3728.0841 DIHED = 5414.6179 1-4 NB = 1805.5496 1-4 EEL = 24352.3007 VDWAALS = 52066.9933 EELEC = -485077.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4263E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 348802.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318026.3726 EKtot = 78209.3744 EPtot = -396235.7470 BOND = 1367.6261 ANGLE = 3740.5490 DIHED = 5330.6639 1-4 NB = 1797.3190 1-4 EEL = 24418.7134 VDWAALS = 52235.9141 EELEC = -485126.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 348803.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318027.9583 EKtot = 78027.2473 EPtot = -396055.2056 BOND = 1352.6366 ANGLE = 3704.0538 DIHED = 5344.0015 1-4 NB = 1812.3591 1-4 EEL = 24414.7979 VDWAALS = 52371.3126 EELEC = -485054.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 348804.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318026.1858 EKtot = 78026.4351 EPtot = -396052.6209 BOND = 1355.5223 ANGLE = 3760.4421 DIHED = 5413.4860 1-4 NB = 1800.9449 1-4 EEL = 24374.8197 VDWAALS = 52462.1564 EELEC = -485219.9923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 348805.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318026.2618 EKtot = 77949.2207 EPtot = -395975.4826 BOND = 1415.9293 ANGLE = 3647.3105 DIHED = 5413.9873 1-4 NB = 1777.8222 1-4 EEL = 24310.7002 VDWAALS = 52535.8013 EELEC = -485077.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 348806.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318027.0302 EKtot = 78226.5040 EPtot = -396253.5342 BOND = 1388.7104 ANGLE = 3637.4929 DIHED = 5338.4489 1-4 NB = 1845.0297 1-4 EEL = 24354.4685 VDWAALS = 52446.5985 EELEC = -485264.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 348807.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318027.6305 EKtot = 78115.8790 EPtot = -396143.5095 BOND = 1437.8417 ANGLE = 3642.2358 DIHED = 5374.4957 1-4 NB = 1767.7540 1-4 EEL = 24354.5521 VDWAALS = 52618.8236 EELEC = -485339.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 348808.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318026.6257 EKtot = 78030.5180 EPtot = -396057.1437 BOND = 1417.0294 ANGLE = 3698.8320 DIHED = 5384.8884 1-4 NB = 1793.5806 1-4 EEL = 24383.0164 VDWAALS = 52396.9038 EELEC = -485131.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 348809.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318027.7360 EKtot = 78076.9961 EPtot = -396104.7322 BOND = 1367.2883 ANGLE = 3704.7427 DIHED = 5386.6743 1-4 NB = 1783.5593 1-4 EEL = 24349.2814 VDWAALS = 52763.3134 EELEC = -485459.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 348810.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318025.8966 EKtot = 77962.0904 EPtot = -395987.9870 BOND = 1367.3447 ANGLE = 3786.9292 DIHED = 5394.6636 1-4 NB = 1776.4391 1-4 EEL = 24278.1601 VDWAALS = 52429.0505 EELEC = -485020.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 348811.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318026.6862 EKtot = 78014.2833 EPtot = -396040.9696 BOND = 1357.4967 ANGLE = 3771.1035 DIHED = 5395.8922 1-4 NB = 1799.6665 1-4 EEL = 24284.8042 VDWAALS = 52169.0209 EELEC = -484818.9535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 348812.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318027.1541 EKtot = 78395.4744 EPtot = -396422.6285 BOND = 1409.7815 ANGLE = 3671.2401 DIHED = 5426.7803 1-4 NB = 1784.4224 1-4 EEL = 24357.2693 VDWAALS = 52415.4830 EELEC = -485487.6051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 348813.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318025.4141 EKtot = 78426.7060 EPtot = -396452.1202 BOND = 1402.1871 ANGLE = 3713.5684 DIHED = 5344.5416 1-4 NB = 1815.7405 1-4 EEL = 24364.8925 VDWAALS = 52794.0708 EELEC = -485887.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 348814.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318026.3663 EKtot = 77969.8192 EPtot = -395996.1855 BOND = 1402.5622 ANGLE = 3734.6703 DIHED = 5378.3159 1-4 NB = 1780.9555 1-4 EEL = 24389.8484 VDWAALS = 52362.6318 EELEC = -485045.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 348815.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318026.5085 EKtot = 77834.7094 EPtot = -395861.2179 BOND = 1390.1029 ANGLE = 3688.4417 DIHED = 5391.7212 1-4 NB = 1822.3581 1-4 EEL = 24368.6060 VDWAALS = 52509.5454 EELEC = -485031.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 348816.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318026.0457 EKtot = 78205.4251 EPtot = -396231.4709 BOND = 1385.2758 ANGLE = 3652.7420 DIHED = 5401.5764 1-4 NB = 1802.0621 1-4 EEL = 24455.8777 VDWAALS = 52808.8834 EELEC = -485737.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 348817.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318026.0854 EKtot = 78369.1815 EPtot = -396395.2669 BOND = 1388.9068 ANGLE = 3784.6141 DIHED = 5376.2189 1-4 NB = 1792.4039 1-4 EEL = 24354.1726 VDWAALS = 52538.5064 EELEC = -485630.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 348818.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318025.9716 EKtot = 78014.0565 EPtot = -396040.0280 BOND = 1366.1142 ANGLE = 3697.4727 DIHED = 5394.7923 1-4 NB = 1780.5755 1-4 EEL = 24400.6350 VDWAALS = 52198.0337 EELEC = -484877.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 348819.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318027.0145 EKtot = 78430.1234 EPtot = -396457.1379 BOND = 1375.6495 ANGLE = 3649.8333 DIHED = 5402.5956 1-4 NB = 1803.1834 1-4 EEL = 24372.2132 VDWAALS = 52387.7499 EELEC = -485448.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 348820.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318028.0553 EKtot = 78189.3054 EPtot = -396217.3607 BOND = 1360.3804 ANGLE = 3701.7779 DIHED = 5354.7653 1-4 NB = 1812.0617 1-4 EEL = 24379.0480 VDWAALS = 52172.8292 EELEC = -484998.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 348821.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318025.6324 EKtot = 77862.7473 EPtot = -395888.3797 BOND = 1386.4624 ANGLE = 3654.9892 DIHED = 5359.0249 1-4 NB = 1801.0243 1-4 EEL = 24433.4204 VDWAALS = 52226.5573 EELEC = -484749.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 348822.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.1622 EKtot = 78061.7360 EPtot = -396089.8982 BOND = 1361.9550 ANGLE = 3615.6419 DIHED = 5357.8468 1-4 NB = 1805.7623 1-4 EEL = 24408.5166 VDWAALS = 52548.4992 EELEC = -485188.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 348823.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318025.4585 EKtot = 78107.5735 EPtot = -396133.0320 BOND = 1417.0234 ANGLE = 3706.0676 DIHED = 5412.1432 1-4 NB = 1790.2593 1-4 EEL = 24366.7015 VDWAALS = 52127.4282 EELEC = -484952.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 348824.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318024.9699 EKtot = 77843.6792 EPtot = -395868.6491 BOND = 1411.4727 ANGLE = 3679.3588 DIHED = 5366.8642 1-4 NB = 1809.2903 1-4 EEL = 24402.8078 VDWAALS = 52473.6106 EELEC = -485012.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 348825.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318027.4897 EKtot = 78211.8112 EPtot = -396239.3009 BOND = 1383.0217 ANGLE = 3679.3240 DIHED = 5351.9054 1-4 NB = 1823.8336 1-4 EEL = 24298.8100 VDWAALS = 53047.2320 EELEC = -485823.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 348826.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318027.8603 EKtot = 78196.9248 EPtot = -396224.7851 BOND = 1371.6478 ANGLE = 3591.5423 DIHED = 5393.2091 1-4 NB = 1789.9860 1-4 EEL = 24346.1993 VDWAALS = 52501.8663 EELEC = -485219.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 348827.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318026.5279 EKtot = 78230.0007 EPtot = -396256.5286 BOND = 1376.8672 ANGLE = 3759.6331 DIHED = 5403.8120 1-4 NB = 1792.3108 1-4 EEL = 24324.9292 VDWAALS = 52267.4075 EELEC = -485181.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 348828.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318027.7420 EKtot = 77971.3686 EPtot = -395999.1106 BOND = 1366.6989 ANGLE = 3669.5559 DIHED = 5409.3200 1-4 NB = 1805.5190 1-4 EEL = 24365.9545 VDWAALS = 52361.9452 EELEC = -484978.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 348829.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318026.9262 EKtot = 78059.2808 EPtot = -396086.2070 BOND = 1386.1947 ANGLE = 3784.6271 DIHED = 5424.9594 1-4 NB = 1777.8736 1-4 EEL = 24192.8318 VDWAALS = 52344.2978 EELEC = -484996.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 348830.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318026.4145 EKtot = 78176.6402 EPtot = -396203.0547 BOND = 1406.5119 ANGLE = 3684.8676 DIHED = 5397.1004 1-4 NB = 1802.4011 1-4 EEL = 24381.2259 VDWAALS = 52649.5982 EELEC = -485524.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 348831.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318028.1643 EKtot = 78331.0533 EPtot = -396359.2176 BOND = 1408.8775 ANGLE = 3671.3780 DIHED = 5369.1189 1-4 NB = 1807.8889 1-4 EEL = 24280.3694 VDWAALS = 52230.5651 EELEC = -485127.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 348832.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318026.6590 EKtot = 78388.1458 EPtot = -396414.8048 BOND = 1377.1513 ANGLE = 3708.7668 DIHED = 5386.4492 1-4 NB = 1805.8464 1-4 EEL = 24419.7714 VDWAALS = 52190.9643 EELEC = -485303.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 348833.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318026.5551 EKtot = 78032.0435 EPtot = -396058.5986 BOND = 1410.7974 ANGLE = 3734.3728 DIHED = 5398.6540 1-4 NB = 1767.3035 1-4 EEL = 24291.9422 VDWAALS = 52989.9517 EELEC = -485651.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 348834.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318027.6316 EKtot = 78233.5528 EPtot = -396261.1844 BOND = 1394.0032 ANGLE = 3748.7878 DIHED = 5399.6552 1-4 NB = 1790.8855 1-4 EEL = 24399.6898 VDWAALS = 52466.4413 EELEC = -485460.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 348835.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318026.3710 EKtot = 78177.6760 EPtot = -396204.0470 BOND = 1456.1512 ANGLE = 3746.4900 DIHED = 5424.3933 1-4 NB = 1762.6025 1-4 EEL = 24294.2122 VDWAALS = 52517.8599 EELEC = -485405.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 348836.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318026.8419 EKtot = 78189.1023 EPtot = -396215.9442 BOND = 1405.6265 ANGLE = 3700.0016 DIHED = 5377.1620 1-4 NB = 1824.3912 1-4 EEL = 24320.7339 VDWAALS = 52443.7257 EELEC = -485287.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 348837.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318027.7715 EKtot = 78261.1523 EPtot = -396288.9238 BOND = 1430.0236 ANGLE = 3762.1327 DIHED = 5379.3499 1-4 NB = 1786.5175 1-4 EEL = 24364.0036 VDWAALS = 52369.7964 EELEC = -485380.7475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 348838.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318026.9172 EKtot = 78335.0128 EPtot = -396361.9300 BOND = 1436.9151 ANGLE = 3764.6466 DIHED = 5405.7749 1-4 NB = 1789.2969 1-4 EEL = 24307.8139 VDWAALS = 52965.5048 EELEC = -486031.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 348839.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318026.9511 EKtot = 78177.5354 EPtot = -396204.4865 BOND = 1396.4815 ANGLE = 3766.1722 DIHED = 5422.1809 1-4 NB = 1793.3007 1-4 EEL = 24286.1961 VDWAALS = 52602.8263 EELEC = -485471.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 348840.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318028.8960 EKtot = 78102.9598 EPtot = -396131.8558 BOND = 1358.0157 ANGLE = 3689.4875 DIHED = 5384.5503 1-4 NB = 1826.0926 1-4 EEL = 24340.4274 VDWAALS = 52238.6042 EELEC = -484969.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 348841.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318027.3208 EKtot = 78437.9646 EPtot = -396465.2854 BOND = 1447.9902 ANGLE = 3632.3829 DIHED = 5366.8037 1-4 NB = 1776.5547 1-4 EEL = 24326.8819 VDWAALS = 52240.9438 EELEC = -485256.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 348842.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318026.7610 EKtot = 78272.2537 EPtot = -396299.0146 BOND = 1404.2577 ANGLE = 3746.9169 DIHED = 5374.0308 1-4 NB = 1753.8509 1-4 EEL = 24226.5540 VDWAALS = 52617.1559 EELEC = -485421.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 348843.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318026.6543 EKtot = 78294.9635 EPtot = -396321.6178 BOND = 1393.6240 ANGLE = 3697.9616 DIHED = 5408.5861 1-4 NB = 1811.4892 1-4 EEL = 24291.0278 VDWAALS = 52614.5679 EELEC = -485538.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 348844.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318026.7501 EKtot = 78010.3598 EPtot = -396037.1099 BOND = 1359.8749 ANGLE = 3674.9713 DIHED = 5392.9665 1-4 NB = 1792.3197 1-4 EEL = 24336.9700 VDWAALS = 52353.7114 EELEC = -484947.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 348845.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318027.1092 EKtot = 78521.5083 EPtot = -396548.6175 BOND = 1410.5189 ANGLE = 3663.1839 DIHED = 5443.3614 1-4 NB = 1819.6686 1-4 EEL = 24331.2440 VDWAALS = 52311.5588 EELEC = -485528.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 348846.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318026.4316 EKtot = 78457.8421 EPtot = -396484.2737 BOND = 1399.4031 ANGLE = 3605.1495 DIHED = 5369.2372 1-4 NB = 1799.5782 1-4 EEL = 24340.5994 VDWAALS = 52539.6304 EELEC = -485537.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 348847.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318026.7973 EKtot = 77972.7597 EPtot = -395999.5570 BOND = 1371.6969 ANGLE = 3717.9248 DIHED = 5370.1863 1-4 NB = 1820.2202 1-4 EEL = 24341.4409 VDWAALS = 52382.8384 EELEC = -485003.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 348848.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318028.1716 EKtot = 77959.6099 EPtot = -395987.7815 BOND = 1425.3873 ANGLE = 3710.9578 DIHED = 5364.5631 1-4 NB = 1796.0729 1-4 EEL = 24359.6109 VDWAALS = 51883.7951 EELEC = -484528.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 348849.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318026.0249 EKtot = 78258.9755 EPtot = -396285.0005 BOND = 1353.6410 ANGLE = 3673.3742 DIHED = 5409.1202 1-4 NB = 1798.8133 1-4 EEL = 24338.4863 VDWAALS = 52679.1854 EELEC = -485537.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9510E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 348850.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318027.6210 EKtot = 78078.1519 EPtot = -396105.7728 BOND = 1381.2433 ANGLE = 3714.4340 DIHED = 5346.1201 1-4 NB = 1770.0079 1-4 EEL = 24300.8033 VDWAALS = 51868.7047 EELEC = -484487.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 348851.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318027.0560 EKtot = 78143.7703 EPtot = -396170.8263 BOND = 1355.9821 ANGLE = 3735.1695 DIHED = 5367.8136 1-4 NB = 1802.7294 1-4 EEL = 24279.4686 VDWAALS = 52185.3433 EELEC = -484897.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 348852.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318027.7279 EKtot = 78170.9832 EPtot = -396198.7111 BOND = 1377.9798 ANGLE = 3631.9304 DIHED = 5371.0099 1-4 NB = 1787.4378 1-4 EEL = 24345.0603 VDWAALS = 52983.8862 EELEC = -485696.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 348853.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318024.8905 EKtot = 78518.1064 EPtot = -396542.9970 BOND = 1388.8722 ANGLE = 3785.0591 DIHED = 5350.6171 1-4 NB = 1754.4097 1-4 EEL = 24308.8262 VDWAALS = 51958.4840 EELEC = -485089.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 348854.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318027.9607 EKtot = 78076.7316 EPtot = -396104.6924 BOND = 1418.8010 ANGLE = 3643.3595 DIHED = 5398.7703 1-4 NB = 1787.8782 1-4 EEL = 24354.0521 VDWAALS = 52038.2096 EELEC = -484745.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 348855.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318027.8503 EKtot = 78202.4714 EPtot = -396230.3217 BOND = 1434.4215 ANGLE = 3670.6385 DIHED = 5385.2876 1-4 NB = 1759.3375 1-4 EEL = 24334.9354 VDWAALS = 53085.9444 EELEC = -485900.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 348856.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318026.9971 EKtot = 78268.2521 EPtot = -396295.2492 BOND = 1374.5036 ANGLE = 3677.2599 DIHED = 5401.2578 1-4 NB = 1774.8094 1-4 EEL = 24352.7848 VDWAALS = 52398.0746 EELEC = -485273.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 348857.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318026.4591 EKtot = 78251.4714 EPtot = -396277.9306 BOND = 1406.7190 ANGLE = 3751.4208 DIHED = 5410.9568 1-4 NB = 1791.3037 1-4 EEL = 24392.0217 VDWAALS = 52137.7419 EELEC = -485168.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 348858.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318026.3960 EKtot = 78201.9131 EPtot = -396228.3091 BOND = 1385.2697 ANGLE = 3812.5887 DIHED = 5416.6364 1-4 NB = 1795.2231 1-4 EEL = 24314.3742 VDWAALS = 53142.0654 EELEC = -486094.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 348859.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318025.4063 EKtot = 78167.8559 EPtot = -396193.2622 BOND = 1364.5745 ANGLE = 3678.0876 DIHED = 5409.6904 1-4 NB = 1800.9820 1-4 EEL = 24386.4783 VDWAALS = 52952.1518 EELEC = -485785.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 348860.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318026.3077 EKtot = 77953.8562 EPtot = -395980.1638 BOND = 1396.9374 ANGLE = 3720.4718 DIHED = 5355.9622 1-4 NB = 1793.4072 1-4 EEL = 24341.3100 VDWAALS = 52624.7700 EELEC = -485213.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 348861.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318026.7937 EKtot = 78150.0401 EPtot = -396176.8338 BOND = 1447.3483 ANGLE = 3797.1670 DIHED = 5350.3526 1-4 NB = 1741.6669 1-4 EEL = 24306.3503 VDWAALS = 52665.4503 EELEC = -485485.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 348862.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318027.6572 EKtot = 78387.7310 EPtot = -396415.3882 BOND = 1423.1995 ANGLE = 3776.4828 DIHED = 5336.8435 1-4 NB = 1788.2347 1-4 EEL = 24274.8770 VDWAALS = 52417.1835 EELEC = -485432.2092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 348863.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318025.8310 EKtot = 78002.1879 EPtot = -396028.0189 BOND = 1405.1463 ANGLE = 3772.7399 DIHED = 5406.6554 1-4 NB = 1784.5641 1-4 EEL = 24337.5585 VDWAALS = 52659.4427 EELEC = -485394.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 348864.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318025.7635 EKtot = 78094.4277 EPtot = -396120.1912 BOND = 1423.9406 ANGLE = 3749.4944 DIHED = 5351.1211 1-4 NB = 1808.0345 1-4 EEL = 24347.3925 VDWAALS = 52655.2041 EELEC = -485455.3784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 348865.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318026.6307 EKtot = 78034.7386 EPtot = -396061.3693 BOND = 1378.9870 ANGLE = 3767.1200 DIHED = 5382.1788 1-4 NB = 1788.5102 1-4 EEL = 24364.8503 VDWAALS = 51807.9619 EELEC = -484550.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 348866.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318027.4567 EKtot = 78336.8624 EPtot = -396364.3191 BOND = 1396.7372 ANGLE = 3683.2078 DIHED = 5359.9820 1-4 NB = 1775.1080 1-4 EEL = 24389.1664 VDWAALS = 52285.0580 EELEC = -485253.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 348867.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.6487 EKtot = 78231.4217 EPtot = -396259.0704 BOND = 1413.1815 ANGLE = 3688.4698 DIHED = 5382.8150 1-4 NB = 1812.7065 1-4 EEL = 24424.1462 VDWAALS = 51963.5974 EELEC = -484943.9868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 348868.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318025.2476 EKtot = 78335.4916 EPtot = -396360.7392 BOND = 1464.9890 ANGLE = 3771.1005 DIHED = 5353.1658 1-4 NB = 1767.6797 1-4 EEL = 24284.5710 VDWAALS = 52137.9471 EELEC = -485140.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 348869.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318027.9088 EKtot = 78431.0548 EPtot = -396458.9636 BOND = 1416.7289 ANGLE = 3652.5141 DIHED = 5433.5160 1-4 NB = 1752.0141 1-4 EEL = 24293.0889 VDWAALS = 52754.9774 EELEC = -485761.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 348870.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318025.8524 EKtot = 78092.9235 EPtot = -396118.7759 BOND = 1405.7746 ANGLE = 3702.3465 DIHED = 5395.1040 1-4 NB = 1813.4246 1-4 EEL = 24382.0409 VDWAALS = 52797.3059 EELEC = -485614.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 348871.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318026.4203 EKtot = 78144.7579 EPtot = -396171.1782 BOND = 1402.5035 ANGLE = 3681.1074 DIHED = 5356.9136 1-4 NB = 1817.1035 1-4 EEL = 24342.4929 VDWAALS = 52566.0831 EELEC = -485337.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 348872.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318027.1475 EKtot = 78360.5859 EPtot = -396387.7334 BOND = 1385.0102 ANGLE = 3729.6682 DIHED = 5454.3098 1-4 NB = 1808.9636 1-4 EEL = 24385.3412 VDWAALS = 52720.2934 EELEC = -485871.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 348873.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318027.2961 EKtot = 77961.9838 EPtot = -395989.2799 BOND = 1375.8114 ANGLE = 3746.6810 DIHED = 5391.4010 1-4 NB = 1793.7716 1-4 EEL = 24340.2985 VDWAALS = 52641.9060 EELEC = -485279.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 348874.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318026.2150 EKtot = 78187.4161 EPtot = -396213.6311 BOND = 1435.5451 ANGLE = 3702.0206 DIHED = 5419.1507 1-4 NB = 1801.2905 1-4 EEL = 24350.0494 VDWAALS = 52370.1068 EELEC = -485291.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 348875.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318025.6718 EKtot = 78280.5477 EPtot = -396306.2195 BOND = 1413.4786 ANGLE = 3752.3081 DIHED = 5372.9855 1-4 NB = 1794.7173 1-4 EEL = 24323.2271 VDWAALS = 52712.4615 EELEC = -485675.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 348876.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318025.3083 EKtot = 77875.8346 EPtot = -395901.1429 BOND = 1389.8755 ANGLE = 3695.7576 DIHED = 5421.4537 1-4 NB = 1793.2703 1-4 EEL = 24329.6727 VDWAALS = 52427.8720 EELEC = -484959.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 348877.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318027.2490 EKtot = 78044.6007 EPtot = -396071.8497 BOND = 1359.9279 ANGLE = 3734.5838 DIHED = 5393.6116 1-4 NB = 1796.7171 1-4 EEL = 24350.8327 VDWAALS = 52420.5561 EELEC = -485128.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 348878.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318026.7786 EKtot = 77811.0728 EPtot = -395837.8514 BOND = 1402.9779 ANGLE = 3754.3269 DIHED = 5408.5744 1-4 NB = 1810.3360 1-4 EEL = 24373.5933 VDWAALS = 52900.3819 EELEC = -485488.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 348879.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318027.9227 EKtot = 78243.8979 EPtot = -396271.8207 BOND = 1405.6656 ANGLE = 3685.4717 DIHED = 5429.2609 1-4 NB = 1800.8542 1-4 EEL = 24369.1713 VDWAALS = 52041.9243 EELEC = -485004.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 348880.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318026.1486 EKtot = 78280.7917 EPtot = -396306.9403 BOND = 1401.1172 ANGLE = 3662.2792 DIHED = 5350.1379 1-4 NB = 1802.0095 1-4 EEL = 24362.9048 VDWAALS = 52587.6656 EELEC = -485473.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 348881.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318025.9357 EKtot = 77996.3743 EPtot = -396022.3101 BOND = 1366.9688 ANGLE = 3725.7938 DIHED = 5413.4902 1-4 NB = 1782.2661 1-4 EEL = 24371.3944 VDWAALS = 52387.6068 EELEC = -485069.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 348882.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318028.2690 EKtot = 78057.6045 EPtot = -396085.8735 BOND = 1406.0667 ANGLE = 3708.9718 DIHED = 5398.2329 1-4 NB = 1800.7104 1-4 EEL = 24382.1659 VDWAALS = 52649.3541 EELEC = -485431.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 348883.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318028.0457 EKtot = 78308.6514 EPtot = -396336.6971 BOND = 1407.4573 ANGLE = 3716.8599 DIHED = 5410.8846 1-4 NB = 1746.4978 1-4 EEL = 24347.2133 VDWAALS = 51776.2667 EELEC = -484741.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 348884.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318028.0643 EKtot = 78311.1792 EPtot = -396339.2435 BOND = 1439.2189 ANGLE = 3696.9714 DIHED = 5383.5316 1-4 NB = 1776.8762 1-4 EEL = 24310.4839 VDWAALS = 52995.7205 EELEC = -485942.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 348885.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318026.9226 EKtot = 78178.3571 EPtot = -396205.2797 BOND = 1361.3879 ANGLE = 3776.3611 DIHED = 5410.2813 1-4 NB = 1803.6860 1-4 EEL = 24415.4256 VDWAALS = 52607.1117 EELEC = -485579.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 348886.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.0871 EKtot = 78150.7758 EPtot = -396177.8629 BOND = 1380.3170 ANGLE = 3723.5523 DIHED = 5414.8983 1-4 NB = 1792.9812 1-4 EEL = 24355.0905 VDWAALS = 52796.3969 EELEC = -485641.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 348887.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318027.1040 EKtot = 78141.9326 EPtot = -396169.0366 BOND = 1401.7905 ANGLE = 3705.0567 DIHED = 5365.5011 1-4 NB = 1810.0419 1-4 EEL = 24343.0207 VDWAALS = 52375.3425 EELEC = -485169.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 348888.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318026.8023 EKtot = 78370.5573 EPtot = -396397.3596 BOND = 1410.3635 ANGLE = 3770.3332 DIHED = 5430.3578 1-4 NB = 1780.4735 1-4 EEL = 24325.7950 VDWAALS = 52597.2782 EELEC = -485711.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 348889.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318026.7039 EKtot = 78314.4260 EPtot = -396341.1299 BOND = 1388.2249 ANGLE = 3812.0439 DIHED = 5362.7951 1-4 NB = 1756.8048 1-4 EEL = 24360.8798 VDWAALS = 52249.6420 EELEC = -485271.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 348890.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318027.5082 EKtot = 78351.4162 EPtot = -396378.9244 BOND = 1431.8972 ANGLE = 3569.2238 DIHED = 5383.0686 1-4 NB = 1791.7384 1-4 EEL = 24321.7772 VDWAALS = 51624.9962 EELEC = -484501.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 348891.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.3879 EKtot = 78230.8307 EPtot = -396258.2186 BOND = 1433.9781 ANGLE = 3728.7905 DIHED = 5369.2262 1-4 NB = 1785.1857 1-4 EEL = 24345.2304 VDWAALS = 51806.4095 EELEC = -484727.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 348892.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318027.3363 EKtot = 77966.6917 EPtot = -395994.0280 BOND = 1425.6156 ANGLE = 3730.3765 DIHED = 5380.5156 1-4 NB = 1809.1844 1-4 EEL = 24367.9905 VDWAALS = 52414.8397 EELEC = -485122.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 348893.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318025.6627 EKtot = 78006.5788 EPtot = -396032.2415 BOND = 1419.7609 ANGLE = 3691.4878 DIHED = 5420.3215 1-4 NB = 1796.4483 1-4 EEL = 24291.9577 VDWAALS = 52437.0865 EELEC = -485089.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 348894.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318026.6202 EKtot = 77988.4252 EPtot = -396015.0454 BOND = 1346.9818 ANGLE = 3700.8841 DIHED = 5420.6921 1-4 NB = 1818.2595 1-4 EEL = 24359.1357 VDWAALS = 52606.6002 EELEC = -485267.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 348895.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318026.3666 EKtot = 78194.7593 EPtot = -396221.1259 BOND = 1418.2042 ANGLE = 3711.1779 DIHED = 5384.6929 1-4 NB = 1785.9594 1-4 EEL = 24428.6394 VDWAALS = 52446.9263 EELEC = -485396.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 348896.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318027.0450 EKtot = 78080.5402 EPtot = -396107.5852 BOND = 1420.6286 ANGLE = 3776.9357 DIHED = 5383.6621 1-4 NB = 1782.4890 1-4 EEL = 24387.1119 VDWAALS = 52723.9379 EELEC = -485582.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 348897.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318026.9735 EKtot = 78183.2624 EPtot = -396210.2359 BOND = 1412.4979 ANGLE = 3740.9414 DIHED = 5374.0560 1-4 NB = 1759.1537 1-4 EEL = 24302.1100 VDWAALS = 52531.2941 EELEC = -485330.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 348898.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318027.1302 EKtot = 78223.8831 EPtot = -396251.0134 BOND = 1428.0116 ANGLE = 3657.2262 DIHED = 5403.8513 1-4 NB = 1817.4135 1-4 EEL = 24468.1425 VDWAALS = 52145.3298 EELEC = -485170.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 348899.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318027.4270 EKtot = 78171.9307 EPtot = -396199.3577 BOND = 1400.6512 ANGLE = 3711.2034 DIHED = 5428.8143 1-4 NB = 1785.4410 1-4 EEL = 24399.4912 VDWAALS = 52204.5752 EELEC = -485129.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 348900.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318027.6761 EKtot = 78168.6343 EPtot = -396196.3104 BOND = 1415.1511 ANGLE = 3686.8022 DIHED = 5359.7112 1-4 NB = 1793.7628 1-4 EEL = 24384.7604 VDWAALS = 52290.7242 EELEC = -485127.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 348901.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318026.1247 EKtot = 78100.5015 EPtot = -396126.6261 BOND = 1387.5850 ANGLE = 3748.9218 DIHED = 5388.9266 1-4 NB = 1811.0182 1-4 EEL = 24424.1195 VDWAALS = 52555.5798 EELEC = -485442.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 348902.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318025.8389 EKtot = 77922.2360 EPtot = -395948.0749 BOND = 1404.4322 ANGLE = 3663.2871 DIHED = 5434.5801 1-4 NB = 1788.7630 1-4 EEL = 24425.3245 VDWAALS = 52080.6023 EELEC = -484745.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 348903.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318026.6611 EKtot = 77795.7338 EPtot = -395822.3948 BOND = 1439.4319 ANGLE = 3704.1087 DIHED = 5390.9336 1-4 NB = 1795.4719 1-4 EEL = 24447.9816 VDWAALS = 52759.4087 EELEC = -485359.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 348904.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318026.5555 EKtot = 78207.4381 EPtot = -396233.9936 BOND = 1416.6858 ANGLE = 3746.2351 DIHED = 5392.8319 1-4 NB = 1761.2467 1-4 EEL = 24313.0948 VDWAALS = 52441.3096 EELEC = -485305.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 348905.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318026.5491 EKtot = 78008.3718 EPtot = -396034.9209 BOND = 1425.2988 ANGLE = 3716.3835 DIHED = 5415.0374 1-4 NB = 1777.5699 1-4 EEL = 24390.4818 VDWAALS = 52238.6260 EELEC = -484998.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 348906.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318027.1516 EKtot = 78060.9286 EPtot = -396088.0801 BOND = 1463.2600 ANGLE = 3820.7949 DIHED = 5340.3068 1-4 NB = 1758.6744 1-4 EEL = 24412.9941 VDWAALS = 52644.0635 EELEC = -485528.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 348907.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318027.0626 EKtot = 78252.1163 EPtot = -396279.1789 BOND = 1409.5879 ANGLE = 3711.0227 DIHED = 5370.2301 1-4 NB = 1823.3539 1-4 EEL = 24395.8391 VDWAALS = 52609.7622 EELEC = -485598.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 348908.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318028.5349 EKtot = 78453.6089 EPtot = -396482.1438 BOND = 1373.3239 ANGLE = 3710.5028 DIHED = 5378.4647 1-4 NB = 1766.8532 1-4 EEL = 24327.2508 VDWAALS = 52381.0121 EELEC = -485419.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 348909.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318026.8454 EKtot = 78002.9682 EPtot = -396029.8136 BOND = 1374.3625 ANGLE = 3637.7179 DIHED = 5438.7731 1-4 NB = 1798.9249 1-4 EEL = 24422.4443 VDWAALS = 52014.3965 EELEC = -484716.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 348910.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318024.8204 EKtot = 77813.1645 EPtot = -395837.9849 BOND = 1409.6265 ANGLE = 3728.7145 DIHED = 5435.1413 1-4 NB = 1789.1375 1-4 EEL = 24420.1843 VDWAALS = 52931.1346 EELEC = -485551.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 348911.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318028.0353 EKtot = 78168.8169 EPtot = -396196.8521 BOND = 1395.1575 ANGLE = 3677.4096 DIHED = 5356.3598 1-4 NB = 1795.2370 1-4 EEL = 24425.5125 VDWAALS = 52485.1136 EELEC = -485331.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 348912.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318027.1631 EKtot = 78024.9781 EPtot = -396052.1412 BOND = 1381.2117 ANGLE = 3708.2138 DIHED = 5450.7203 1-4 NB = 1795.8114 1-4 EEL = 24374.2838 VDWAALS = 52149.7519 EELEC = -484912.1341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 348913.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.5365 EKtot = 78274.5291 EPtot = -396301.0656 BOND = 1416.4877 ANGLE = 3717.7306 DIHED = 5362.5634 1-4 NB = 1788.0476 1-4 EEL = 24360.6746 VDWAALS = 52245.4491 EELEC = -485192.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 348914.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318025.8505 EKtot = 78207.8991 EPtot = -396233.7495 BOND = 1407.6477 ANGLE = 3744.8074 DIHED = 5388.1458 1-4 NB = 1786.2178 1-4 EEL = 24355.3082 VDWAALS = 52543.4679 EELEC = -485459.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 348915.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318026.5746 EKtot = 78125.7715 EPtot = -396152.3460 BOND = 1435.1489 ANGLE = 3725.7750 DIHED = 5386.6327 1-4 NB = 1771.0410 1-4 EEL = 24394.3453 VDWAALS = 52452.6302 EELEC = -485317.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 348916.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318026.2414 EKtot = 78073.0935 EPtot = -396099.3348 BOND = 1375.3872 ANGLE = 3699.5170 DIHED = 5406.3120 1-4 NB = 1812.7601 1-4 EEL = 24440.6108 VDWAALS = 52194.0087 EELEC = -485027.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 348917.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318026.1936 EKtot = 78127.8720 EPtot = -396154.0656 BOND = 1410.4412 ANGLE = 3770.1056 DIHED = 5401.1296 1-4 NB = 1816.2809 1-4 EEL = 24426.7145 VDWAALS = 52832.7932 EELEC = -485811.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 348918.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318026.3768 EKtot = 77828.9665 EPtot = -395855.3433 BOND = 1427.8066 ANGLE = 3738.7356 DIHED = 5424.4021 1-4 NB = 1770.7904 1-4 EEL = 24407.1393 VDWAALS = 52632.2670 EELEC = -485256.4844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 348919.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318026.9296 EKtot = 78235.9957 EPtot = -396262.9253 BOND = 1392.1298 ANGLE = 3713.5839 DIHED = 5429.9441 1-4 NB = 1792.7801 1-4 EEL = 24387.0825 VDWAALS = 51609.2468 EELEC = -484587.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 348920.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318026.7449 EKtot = 78326.0840 EPtot = -396352.8289 BOND = 1367.0316 ANGLE = 3744.7333 DIHED = 5380.9729 1-4 NB = 1787.6850 1-4 EEL = 24377.8780 VDWAALS = 52360.9438 EELEC = -485372.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 348921.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318026.1217 EKtot = 78182.5286 EPtot = -396208.6503 BOND = 1426.1596 ANGLE = 3673.0629 DIHED = 5415.0966 1-4 NB = 1803.0460 1-4 EEL = 24403.5983 VDWAALS = 52635.2140 EELEC = -485564.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 348922.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318026.7749 EKtot = 78292.3039 EPtot = -396319.0788 BOND = 1417.6455 ANGLE = 3718.5744 DIHED = 5383.0153 1-4 NB = 1789.2509 1-4 EEL = 24348.3432 VDWAALS = 52677.9488 EELEC = -485653.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 348923.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318025.8995 EKtot = 78064.5099 EPtot = -396090.4094 BOND = 1384.6543 ANGLE = 3696.8688 DIHED = 5417.0370 1-4 NB = 1817.3003 1-4 EEL = 24441.6512 VDWAALS = 52604.8575 EELEC = -485452.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 348924.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.4143 EKtot = 78151.8497 EPtot = -396179.2640 BOND = 1446.5625 ANGLE = 3717.3646 DIHED = 5400.4320 1-4 NB = 1764.3432 1-4 EEL = 24359.0392 VDWAALS = 52483.1187 EELEC = -485350.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 348925.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318027.4009 EKtot = 78308.0924 EPtot = -396335.4932 BOND = 1394.1909 ANGLE = 3695.5684 DIHED = 5399.8774 1-4 NB = 1785.4824 1-4 EEL = 24376.9322 VDWAALS = 52569.2233 EELEC = -485556.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 348926.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318026.1156 EKtot = 78185.4734 EPtot = -396211.5889 BOND = 1433.7742 ANGLE = 3728.0124 DIHED = 5379.6833 1-4 NB = 1775.3180 1-4 EEL = 24395.2801 VDWAALS = 52515.7418 EELEC = -485439.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 348927.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318024.9947 EKtot = 78102.4117 EPtot = -396127.4064 BOND = 1373.7369 ANGLE = 3764.6830 DIHED = 5392.8774 1-4 NB = 1787.8311 1-4 EEL = 24372.9793 VDWAALS = 52763.1815 EELEC = -485582.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 348928.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.5131 EKtot = 78224.0823 EPtot = -396250.5955 BOND = 1396.1353 ANGLE = 3630.6260 DIHED = 5427.2687 1-4 NB = 1819.2456 1-4 EEL = 24375.6633 VDWAALS = 52076.3670 EELEC = -484975.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 348929.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318026.8573 EKtot = 78415.8116 EPtot = -396442.6688 BOND = 1383.2483 ANGLE = 3664.5043 DIHED = 5385.9801 1-4 NB = 1790.6696 1-4 EEL = 24371.6242 VDWAALS = 52743.5611 EELEC = -485782.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 348930.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318025.5399 EKtot = 78385.8274 EPtot = -396411.3674 BOND = 1389.0183 ANGLE = 3737.3472 DIHED = 5388.7487 1-4 NB = 1827.3091 1-4 EEL = 24327.4713 VDWAALS = 52475.7471 EELEC = -485557.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 348931.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318024.6063 EKtot = 78090.5503 EPtot = -396115.1566 BOND = 1461.5050 ANGLE = 3718.8774 DIHED = 5361.4543 1-4 NB = 1780.7826 1-4 EEL = 24387.9318 VDWAALS = 52571.1392 EELEC = -485396.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 348932.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318027.6538 EKtot = 78369.6690 EPtot = -396397.3228 BOND = 1424.7797 ANGLE = 3727.1119 DIHED = 5404.3058 1-4 NB = 1797.2343 1-4 EEL = 24386.7997 VDWAALS = 52696.7881 EELEC = -485834.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 348933.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318025.9240 EKtot = 78367.4765 EPtot = -396393.4005 BOND = 1397.3642 ANGLE = 3737.4833 DIHED = 5390.1642 1-4 NB = 1783.7005 1-4 EEL = 24467.2067 VDWAALS = 52421.2368 EELEC = -485590.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 348934.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318025.7083 EKtot = 78237.9751 EPtot = -396263.6834 BOND = 1475.2755 ANGLE = 3736.8872 DIHED = 5472.7151 1-4 NB = 1759.4406 1-4 EEL = 24328.3134 VDWAALS = 52361.1753 EELEC = -485397.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 348935.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318027.5321 EKtot = 78319.2385 EPtot = -396346.7706 BOND = 1453.7959 ANGLE = 3706.9237 DIHED = 5431.7929 1-4 NB = 1773.9664 1-4 EEL = 24381.2593 VDWAALS = 51926.6953 EELEC = -485021.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 348936.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318025.7112 EKtot = 77916.6181 EPtot = -395942.3294 BOND = 1361.6935 ANGLE = 3718.3063 DIHED = 5410.9207 1-4 NB = 1803.4863 1-4 EEL = 24390.3989 VDWAALS = 52426.2750 EELEC = -485053.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 348937.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318025.2915 EKtot = 78153.3008 EPtot = -396178.5924 BOND = 1365.1185 ANGLE = 3760.6109 DIHED = 5366.9563 1-4 NB = 1776.5350 1-4 EEL = 24342.0763 VDWAALS = 52585.4246 EELEC = -485375.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 348938.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318026.8265 EKtot = 78239.3420 EPtot = -396266.1685 BOND = 1411.9454 ANGLE = 3680.5533 DIHED = 5390.1294 1-4 NB = 1787.2544 1-4 EEL = 24434.9118 VDWAALS = 52180.8318 EELEC = -485151.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 348939.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318026.6981 EKtot = 78145.1444 EPtot = -396171.8425 BOND = 1442.6417 ANGLE = 3670.7649 DIHED = 5387.5542 1-4 NB = 1776.9901 1-4 EEL = 24382.0782 VDWAALS = 53004.8393 EELEC = -485836.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 348940.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318026.5051 EKtot = 78198.4640 EPtot = -396224.9692 BOND = 1378.5183 ANGLE = 3759.8060 DIHED = 5432.2916 1-4 NB = 1789.8631 1-4 EEL = 24377.8522 VDWAALS = 52542.3372 EELEC = -485505.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 348941.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318026.7567 EKtot = 77875.0247 EPtot = -395901.7814 BOND = 1431.5451 ANGLE = 3698.4415 DIHED = 5396.2555 1-4 NB = 1781.8956 1-4 EEL = 24412.4496 VDWAALS = 52921.2704 EELEC = -485543.6392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 348942.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318025.9089 EKtot = 78283.6006 EPtot = -396309.5095 BOND = 1365.8269 ANGLE = 3743.1134 DIHED = 5402.8724 1-4 NB = 1783.0503 1-4 EEL = 24336.9445 VDWAALS = 52794.9353 EELEC = -485736.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 348943.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318025.4275 EKtot = 78181.5272 EPtot = -396206.9547 BOND = 1437.4396 ANGLE = 3736.3093 DIHED = 5386.2109 1-4 NB = 1789.2925 1-4 EEL = 24367.7141 VDWAALS = 52331.9050 EELEC = -485255.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 348944.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318026.4248 EKtot = 78378.3263 EPtot = -396404.7511 BOND = 1416.1312 ANGLE = 3706.4789 DIHED = 5388.4082 1-4 NB = 1846.7009 1-4 EEL = 24413.2643 VDWAALS = 52224.6661 EELEC = -485400.4008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 348945.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318025.3066 EKtot = 78372.8468 EPtot = -396398.1534 BOND = 1414.8490 ANGLE = 3812.7798 DIHED = 5423.6670 1-4 NB = 1776.6862 1-4 EEL = 24337.4231 VDWAALS = 52645.8471 EELEC = -485809.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 348946.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318028.4189 EKtot = 77999.2373 EPtot = -396027.6562 BOND = 1426.1274 ANGLE = 3736.4549 DIHED = 5407.8756 1-4 NB = 1759.9908 1-4 EEL = 24327.7481 VDWAALS = 52041.6800 EELEC = -484727.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 348947.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318027.9160 EKtot = 77940.0670 EPtot = -395967.9831 BOND = 1420.6292 ANGLE = 3619.2926 DIHED = 5428.3759 1-4 NB = 1796.2828 1-4 EEL = 24394.8866 VDWAALS = 52255.7706 EELEC = -484883.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 348948.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318026.7207 EKtot = 78253.9870 EPtot = -396280.7077 BOND = 1376.2433 ANGLE = 3670.1169 DIHED = 5410.6209 1-4 NB = 1802.2118 1-4 EEL = 24377.8936 VDWAALS = 52134.0342 EELEC = -485051.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 348949.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318025.4836 EKtot = 77949.3997 EPtot = -395974.8832 BOND = 1434.0391 ANGLE = 3698.2979 DIHED = 5370.2003 1-4 NB = 1790.5221 1-4 EEL = 24382.5346 VDWAALS = 52277.7862 EELEC = -484928.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1939E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 348950.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318028.2769 EKtot = 78551.2398 EPtot = -396579.5167 BOND = 1340.0400 ANGLE = 3678.9809 DIHED = 5382.3885 1-4 NB = 1800.6578 1-4 EEL = 24356.6699 VDWAALS = 52430.0361 EELEC = -485568.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 348951.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318026.7715 EKtot = 78301.4072 EPtot = -396328.1786 BOND = 1318.8671 ANGLE = 3704.8305 DIHED = 5404.4958 1-4 NB = 1809.7120 1-4 EEL = 24376.0449 VDWAALS = 52443.6756 EELEC = -485385.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 348952.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318025.9421 EKtot = 78213.6647 EPtot = -396239.6068 BOND = 1394.4980 ANGLE = 3711.4649 DIHED = 5376.7116 1-4 NB = 1820.1082 1-4 EEL = 24405.1560 VDWAALS = 52321.3888 EELEC = -485268.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 348953.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318026.2533 EKtot = 78237.2329 EPtot = -396263.4861 BOND = 1390.2598 ANGLE = 3780.7535 DIHED = 5387.2949 1-4 NB = 1782.4851 1-4 EEL = 24385.6006 VDWAALS = 52692.1060 EELEC = -485681.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 348954.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318026.1073 EKtot = 78127.6327 EPtot = -396153.7400 BOND = 1371.5174 ANGLE = 3648.9004 DIHED = 5449.8100 1-4 NB = 1823.5510 1-4 EEL = 24391.8368 VDWAALS = 52205.4406 EELEC = -485044.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 348955.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318027.0075 EKtot = 78187.1256 EPtot = -396214.1331 BOND = 1414.3581 ANGLE = 3691.4112 DIHED = 5466.9928 1-4 NB = 1774.3045 1-4 EEL = 24321.3049 VDWAALS = 52421.0747 EELEC = -485303.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 348956.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318027.3447 EKtot = 78360.4229 EPtot = -396387.7676 BOND = 1417.2113 ANGLE = 3660.6661 DIHED = 5467.6708 1-4 NB = 1788.1089 1-4 EEL = 24373.4223 VDWAALS = 52489.5678 EELEC = -485584.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 348957.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318027.5823 EKtot = 78284.0529 EPtot = -396311.6351 BOND = 1399.5672 ANGLE = 3751.4082 DIHED = 5470.5257 1-4 NB = 1813.8634 1-4 EEL = 24297.1147 VDWAALS = 52247.5907 EELEC = -485291.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 348958.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318025.3722 EKtot = 78119.8751 EPtot = -396145.2474 BOND = 1470.6002 ANGLE = 3683.9870 DIHED = 5417.6593 1-4 NB = 1779.2843 1-4 EEL = 24342.4612 VDWAALS = 52162.8286 EELEC = -485002.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 348959.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318026.3109 EKtot = 78052.2103 EPtot = -396078.5212 BOND = 1402.5638 ANGLE = 3615.1634 DIHED = 5385.1864 1-4 NB = 1796.2800 1-4 EEL = 24393.6895 VDWAALS = 52232.3607 EELEC = -484903.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 348960.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318025.9244 EKtot = 77999.4286 EPtot = -396025.3530 BOND = 1383.9008 ANGLE = 3682.3432 DIHED = 5411.3852 1-4 NB = 1789.1441 1-4 EEL = 24417.4289 VDWAALS = 52462.9115 EELEC = -485172.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 348961.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318025.4411 EKtot = 78078.1024 EPtot = -396103.5435 BOND = 1387.1611 ANGLE = 3759.5935 DIHED = 5371.3238 1-4 NB = 1826.1227 1-4 EEL = 24383.3767 VDWAALS = 52160.9453 EELEC = -484992.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 348962.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318027.4106 EKtot = 77939.1531 EPtot = -395966.5637 BOND = 1427.0201 ANGLE = 3722.7853 DIHED = 5333.1354 1-4 NB = 1799.1588 1-4 EEL = 24334.0929 VDWAALS = 52326.5698 EELEC = -484909.3259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 348963.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318026.4310 EKtot = 77960.3748 EPtot = -395986.8058 BOND = 1455.0677 ANGLE = 3729.7271 DIHED = 5393.4019 1-4 NB = 1780.6430 1-4 EEL = 24297.0954 VDWAALS = 52251.8770 EELEC = -484894.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 348964.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318027.0724 EKtot = 78150.7939 EPtot = -396177.8663 BOND = 1346.1365 ANGLE = 3743.3753 DIHED = 5377.3007 1-4 NB = 1837.3619 1-4 EEL = 24432.2353 VDWAALS = 52402.8436 EELEC = -485317.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 348965.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318028.5242 EKtot = 78239.0149 EPtot = -396267.5391 BOND = 1410.4779 ANGLE = 3648.2686 DIHED = 5398.5231 1-4 NB = 1763.8208 1-4 EEL = 24384.0105 VDWAALS = 52116.4206 EELEC = -484989.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 348966.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318026.5117 EKtot = 77900.6484 EPtot = -395927.1601 BOND = 1434.3141 ANGLE = 3686.3491 DIHED = 5351.7324 1-4 NB = 1775.2993 1-4 EEL = 24318.1108 VDWAALS = 51363.3476 EELEC = -483856.3134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 348967.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.4915 EKtot = 78156.8014 EPtot = -396183.2929 BOND = 1366.8298 ANGLE = 3702.6225 DIHED = 5398.6240 1-4 NB = 1779.7857 1-4 EEL = 24391.6199 VDWAALS = 52359.5659 EELEC = -485182.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 348968.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318026.2593 EKtot = 78354.7672 EPtot = -396381.0265 BOND = 1405.1143 ANGLE = 3760.0659 DIHED = 5339.2311 1-4 NB = 1780.9055 1-4 EEL = 24357.1582 VDWAALS = 52545.6052 EELEC = -485569.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 348969.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318028.1207 EKtot = 77816.3651 EPtot = -395844.4858 BOND = 1396.8748 ANGLE = 3725.8006 DIHED = 5396.4474 1-4 NB = 1814.8480 1-4 EEL = 24343.3045 VDWAALS = 52216.3050 EELEC = -484738.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 348970.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318025.4833 EKtot = 78064.1412 EPtot = -396089.6245 BOND = 1437.7835 ANGLE = 3682.6484 DIHED = 5363.8984 1-4 NB = 1814.5103 1-4 EEL = 24405.4620 VDWAALS = 52446.2197 EELEC = -485240.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 348971.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318027.6735 EKtot = 78121.7722 EPtot = -396149.4457 BOND = 1388.4150 ANGLE = 3729.4584 DIHED = 5390.1760 1-4 NB = 1803.7318 1-4 EEL = 24410.2631 VDWAALS = 52955.5899 EELEC = -485827.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 348972.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.1786 EKtot = 78054.1970 EPtot = -396081.3757 BOND = 1384.4540 ANGLE = 3728.3173 DIHED = 5366.9778 1-4 NB = 1768.9827 1-4 EEL = 24314.7997 VDWAALS = 52158.5820 EELEC = -484803.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 348973.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318025.8551 EKtot = 78115.8238 EPtot = -396141.6789 BOND = 1408.4248 ANGLE = 3747.7868 DIHED = 5398.5994 1-4 NB = 1770.4883 1-4 EEL = 24334.9891 VDWAALS = 52870.5942 EELEC = -485672.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 348974.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318027.7482 EKtot = 78172.8061 EPtot = -396200.5543 BOND = 1399.8249 ANGLE = 3643.9394 DIHED = 5405.4072 1-4 NB = 1834.7709 1-4 EEL = 24410.6370 VDWAALS = 52620.6084 EELEC = -485515.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 348975.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318025.3438 EKtot = 78075.0034 EPtot = -396100.3471 BOND = 1414.8574 ANGLE = 3787.6154 DIHED = 5358.1846 1-4 NB = 1791.1256 1-4 EEL = 24388.8375 VDWAALS = 52200.1814 EELEC = -485041.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 348976.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318025.4524 EKtot = 78211.0768 EPtot = -396236.5293 BOND = 1384.1311 ANGLE = 3771.5103 DIHED = 5395.4354 1-4 NB = 1795.2810 1-4 EEL = 24406.0261 VDWAALS = 52517.3600 EELEC = -485506.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 348977.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318024.7330 EKtot = 77904.3520 EPtot = -395929.0851 BOND = 1388.4723 ANGLE = 3743.0040 DIHED = 5381.0709 1-4 NB = 1773.1148 1-4 EEL = 24347.6860 VDWAALS = 52002.9192 EELEC = -484565.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 348978.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318027.3594 EKtot = 78028.1677 EPtot = -396055.5272 BOND = 1437.1214 ANGLE = 3702.5362 DIHED = 5391.3198 1-4 NB = 1770.4847 1-4 EEL = 24418.2502 VDWAALS = 52365.7214 EELEC = -485140.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 348979.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318027.0886 EKtot = 78237.4609 EPtot = -396264.5496 BOND = 1410.0461 ANGLE = 3734.2854 DIHED = 5439.3647 1-4 NB = 1781.1971 1-4 EEL = 24381.7300 VDWAALS = 52817.4829 EELEC = -485828.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 348980.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318027.3209 EKtot = 78090.4270 EPtot = -396117.7479 BOND = 1409.1507 ANGLE = 3642.2226 DIHED = 5419.2713 1-4 NB = 1800.9290 1-4 EEL = 24494.6274 VDWAALS = 52920.9811 EELEC = -485804.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 348981.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318027.6869 EKtot = 77955.2701 EPtot = -395982.9570 BOND = 1334.9659 ANGLE = 3754.4675 DIHED = 5400.7025 1-4 NB = 1822.1205 1-4 EEL = 24395.5996 VDWAALS = 52463.6277 EELEC = -485154.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 348982.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318026.3548 EKtot = 78073.3116 EPtot = -396099.6664 BOND = 1360.9710 ANGLE = 3731.2970 DIHED = 5417.6581 1-4 NB = 1804.2830 1-4 EEL = 24417.4369 VDWAALS = 52041.0492 EELEC = -484872.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 348983.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318026.6002 EKtot = 78418.9493 EPtot = -396445.5494 BOND = 1424.1873 ANGLE = 3755.3296 DIHED = 5332.5896 1-4 NB = 1815.4017 1-4 EEL = 24415.6288 VDWAALS = 52776.0246 EELEC = -485964.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 348984.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318026.8864 EKtot = 78072.5091 EPtot = -396099.3955 BOND = 1390.8188 ANGLE = 3801.5543 DIHED = 5385.1078 1-4 NB = 1810.3818 1-4 EEL = 24369.4874 VDWAALS = 52393.5693 EELEC = -485250.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 348985.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318025.5110 EKtot = 78071.5244 EPtot = -396097.0354 BOND = 1410.6413 ANGLE = 3752.9152 DIHED = 5391.7900 1-4 NB = 1808.9261 1-4 EEL = 24346.5395 VDWAALS = 52564.7416 EELEC = -485372.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 348986.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318026.3377 EKtot = 78262.0638 EPtot = -396288.4016 BOND = 1379.7792 ANGLE = 3712.9269 DIHED = 5372.3519 1-4 NB = 1798.6334 1-4 EEL = 24397.3943 VDWAALS = 52492.3992 EELEC = -485441.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 348987.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318025.9185 EKtot = 78148.6863 EPtot = -396174.6048 BOND = 1394.9194 ANGLE = 3744.1407 DIHED = 5364.4941 1-4 NB = 1791.2976 1-4 EEL = 24326.0995 VDWAALS = 52633.0474 EELEC = -485428.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 348988.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318027.4872 EKtot = 78277.1728 EPtot = -396304.6599 BOND = 1385.5657 ANGLE = 3734.9920 DIHED = 5414.9297 1-4 NB = 1798.9549 1-4 EEL = 24395.6488 VDWAALS = 52445.7850 EELEC = -485480.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 348989.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318026.0345 EKtot = 77759.6452 EPtot = -395785.6797 BOND = 1400.8891 ANGLE = 3716.4608 DIHED = 5423.7723 1-4 NB = 1810.1191 1-4 EEL = 24423.9757 VDWAALS = 52701.6363 EELEC = -485262.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 348990.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318027.1410 EKtot = 78097.8324 EPtot = -396124.9735 BOND = 1413.5878 ANGLE = 3639.2564 DIHED = 5420.7140 1-4 NB = 1799.0568 1-4 EEL = 24413.8476 VDWAALS = 52159.0504 EELEC = -484970.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 348991.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318027.7202 EKtot = 78227.7169 EPtot = -396255.4371 BOND = 1426.7303 ANGLE = 3653.0102 DIHED = 5387.6480 1-4 NB = 1783.2215 1-4 EEL = 24435.6827 VDWAALS = 52875.5714 EELEC = -485817.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 348992.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318027.6867 EKtot = 78059.8524 EPtot = -396087.5391 BOND = 1405.4319 ANGLE = 3698.8707 DIHED = 5380.9890 1-4 NB = 1804.8316 1-4 EEL = 24387.9893 VDWAALS = 52046.3001 EELEC = -484811.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 348993.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318026.5908 EKtot = 78014.4021 EPtot = -396040.9929 BOND = 1360.3038 ANGLE = 3743.7225 DIHED = 5370.4224 1-4 NB = 1842.8068 1-4 EEL = 24380.8540 VDWAALS = 52273.4054 EELEC = -485012.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 348994.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318024.8371 EKtot = 78017.7802 EPtot = -396042.6173 BOND = 1388.6310 ANGLE = 3775.0854 DIHED = 5371.8374 1-4 NB = 1824.8180 1-4 EEL = 24454.7986 VDWAALS = 52432.6848 EELEC = -485290.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 348995.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318025.9837 EKtot = 77945.5199 EPtot = -395971.5036 BOND = 1399.2995 ANGLE = 3704.4876 DIHED = 5415.6635 1-4 NB = 1811.3966 1-4 EEL = 24389.2416 VDWAALS = 52245.8637 EELEC = -484937.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 348996.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318025.6582 EKtot = 77906.7926 EPtot = -395932.4508 BOND = 1414.9499 ANGLE = 3736.0093 DIHED = 5395.6585 1-4 NB = 1798.0505 1-4 EEL = 24381.9469 VDWAALS = 52465.1288 EELEC = -485124.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 348997.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318026.3150 EKtot = 78456.9433 EPtot = -396483.2583 BOND = 1371.9856 ANGLE = 3750.8833 DIHED = 5423.6966 1-4 NB = 1780.7925 1-4 EEL = 24372.1573 VDWAALS = 52448.0670 EELEC = -485630.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 348998.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318025.6155 EKtot = 78086.8536 EPtot = -396112.4690 BOND = 1416.4705 ANGLE = 3757.7655 DIHED = 5385.9554 1-4 NB = 1754.7667 1-4 EEL = 24365.2002 VDWAALS = 52036.3214 EELEC = -484828.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 348999.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.2481 EKtot = 78111.1065 EPtot = -396138.3546 BOND = 1395.6523 ANGLE = 3700.0936 DIHED = 5408.3587 1-4 NB = 1794.2386 1-4 EEL = 24409.9532 VDWAALS = 52590.3705 EELEC = -485437.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 349000.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318026.3851 EKtot = 77986.4943 EPtot = -396012.8794 BOND = 1376.4456 ANGLE = 3709.3081 DIHED = 5380.1122 1-4 NB = 1774.9421 1-4 EEL = 24434.0196 VDWAALS = 52673.7271 EELEC = -485361.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 349001.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318025.0797 EKtot = 77969.2931 EPtot = -395994.3728 BOND = 1390.1048 ANGLE = 3711.8099 DIHED = 5442.8076 1-4 NB = 1807.3045 1-4 EEL = 24364.2912 VDWAALS = 52144.7177 EELEC = -484855.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 349002.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318025.1674 EKtot = 77942.3647 EPtot = -395967.5322 BOND = 1403.0756 ANGLE = 3697.4833 DIHED = 5414.7943 1-4 NB = 1804.2183 1-4 EEL = 24414.1885 VDWAALS = 52182.7259 EELEC = -484884.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 349003.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318027.2846 EKtot = 78089.3073 EPtot = -396116.5919 BOND = 1402.3452 ANGLE = 3663.7701 DIHED = 5401.3942 1-4 NB = 1803.1079 1-4 EEL = 24445.5456 VDWAALS = 52265.3573 EELEC = -485098.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 349004.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318025.8378 EKtot = 77952.6878 EPtot = -395978.5256 BOND = 1362.9317 ANGLE = 3626.0090 DIHED = 5420.6721 1-4 NB = 1760.0056 1-4 EEL = 24331.4135 VDWAALS = 53081.7227 EELEC = -485561.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 349005.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318026.1758 EKtot = 78456.2607 EPtot = -396482.4364 BOND = 1409.9255 ANGLE = 3713.0278 DIHED = 5381.9244 1-4 NB = 1796.1225 1-4 EEL = 24380.3015 VDWAALS = 52271.8727 EELEC = -485435.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 349006.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318026.3176 EKtot = 78171.1937 EPtot = -396197.5113 BOND = 1394.2977 ANGLE = 3662.7016 DIHED = 5367.8628 1-4 NB = 1777.6990 1-4 EEL = 24406.7746 VDWAALS = 52333.7067 EELEC = -485140.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 349007.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318025.3375 EKtot = 77984.1718 EPtot = -396009.5092 BOND = 1422.1967 ANGLE = 3744.3773 DIHED = 5388.0401 1-4 NB = 1757.6241 1-4 EEL = 24327.4988 VDWAALS = 51969.4069 EELEC = -484618.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 349008.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318026.7195 EKtot = 77782.0042 EPtot = -395808.7238 BOND = 1386.0581 ANGLE = 3662.7551 DIHED = 5371.4571 1-4 NB = 1788.0009 1-4 EEL = 24399.5260 VDWAALS = 52029.3286 EELEC = -484445.8495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 349009.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318027.2679 EKtot = 78159.2490 EPtot = -396186.5170 BOND = 1338.7201 ANGLE = 3631.0696 DIHED = 5388.1346 1-4 NB = 1796.2838 1-4 EEL = 24365.0039 VDWAALS = 52121.0564 EELEC = -484826.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 349010.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318027.6554 EKtot = 78395.8747 EPtot = -396423.5301 BOND = 1375.0299 ANGLE = 3666.0977 DIHED = 5387.1853 1-4 NB = 1802.9187 1-4 EEL = 24436.0658 VDWAALS = 51884.7636 EELEC = -484975.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 349011.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318026.5947 EKtot = 78203.8292 EPtot = -396230.4239 BOND = 1336.9639 ANGLE = 3685.4721 DIHED = 5338.1247 1-4 NB = 1817.3503 1-4 EEL = 24457.9980 VDWAALS = 52392.7864 EELEC = -485259.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 349012.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.4629 EKtot = 78136.3494 EPtot = -396163.8123 BOND = 1327.4425 ANGLE = 3737.0896 DIHED = 5418.8235 1-4 NB = 1804.2290 1-4 EEL = 24345.2858 VDWAALS = 52568.7313 EELEC = -485365.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 349013.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318028.3126 EKtot = 78325.5858 EPtot = -396353.8984 BOND = 1354.0702 ANGLE = 3739.0758 DIHED = 5398.0580 1-4 NB = 1763.9597 1-4 EEL = 24334.1629 VDWAALS = 52417.9963 EELEC = -485361.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 349014.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318028.1459 EKtot = 78054.3198 EPtot = -396082.4657 BOND = 1381.6008 ANGLE = 3656.4987 DIHED = 5388.0229 1-4 NB = 1790.2135 1-4 EEL = 24396.2620 VDWAALS = 52193.2779 EELEC = -484888.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 349015.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318025.7785 EKtot = 77899.7184 EPtot = -395925.4968 BOND = 1347.6744 ANGLE = 3715.4267 DIHED = 5382.8213 1-4 NB = 1793.2593 1-4 EEL = 24379.3410 VDWAALS = 52035.3438 EELEC = -484579.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 349016.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318027.4608 EKtot = 77902.8869 EPtot = -395930.3477 BOND = 1389.4920 ANGLE = 3683.0170 DIHED = 5407.5238 1-4 NB = 1778.3317 1-4 EEL = 24388.1916 VDWAALS = 52156.0166 EELEC = -484732.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 349017.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318026.1232 EKtot = 78020.4293 EPtot = -396046.5526 BOND = 1431.5673 ANGLE = 3627.5581 DIHED = 5389.0020 1-4 NB = 1833.5757 1-4 EEL = 24432.6425 VDWAALS = 52478.1625 EELEC = -485239.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 349018.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318025.5492 EKtot = 77979.4363 EPtot = -396004.9855 BOND = 1436.2554 ANGLE = 3655.5641 DIHED = 5411.4884 1-4 NB = 1819.7546 1-4 EEL = 24394.5968 VDWAALS = 51997.0449 EELEC = -484719.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 349019.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318026.7186 EKtot = 78425.8268 EPtot = -396452.5454 BOND = 1390.5286 ANGLE = 3716.7586 DIHED = 5487.4745 1-4 NB = 1782.6035 1-4 EEL = 24390.5787 VDWAALS = 52729.3126 EELEC = -485949.8019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 349020.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318028.1010 EKtot = 78110.6450 EPtot = -396138.7460 BOND = 1424.0194 ANGLE = 3667.8711 DIHED = 5404.4857 1-4 NB = 1803.3147 1-4 EEL = 24408.1401 VDWAALS = 52357.3481 EELEC = -485203.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 349021.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318027.2964 EKtot = 78184.6953 EPtot = -396211.9917 BOND = 1443.2639 ANGLE = 3689.1637 DIHED = 5350.1006 1-4 NB = 1748.9042 1-4 EEL = 24346.0940 VDWAALS = 52486.1136 EELEC = -485275.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 349022.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318028.2640 EKtot = 78225.5950 EPtot = -396253.8590 BOND = 1379.1416 ANGLE = 3715.1103 DIHED = 5363.5189 1-4 NB = 1793.3271 1-4 EEL = 24365.2442 VDWAALS = 52691.3079 EELEC = -485561.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 349023.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318027.4779 EKtot = 78013.0146 EPtot = -396040.4924 BOND = 1413.0906 ANGLE = 3682.6833 DIHED = 5411.3163 1-4 NB = 1805.5325 1-4 EEL = 24386.8675 VDWAALS = 52279.1739 EELEC = -485019.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 349024.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318027.4691 EKtot = 78204.5276 EPtot = -396231.9966 BOND = 1354.4766 ANGLE = 3746.2251 DIHED = 5413.1915 1-4 NB = 1822.4409 1-4 EEL = 24427.7626 VDWAALS = 51844.5886 EELEC = -484840.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 349025.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318026.3459 EKtot = 78162.6273 EPtot = -396188.9732 BOND = 1409.9879 ANGLE = 3666.3080 DIHED = 5400.8132 1-4 NB = 1813.4222 1-4 EEL = 24409.3442 VDWAALS = 52552.5224 EELEC = -485441.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 349026.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318027.1912 EKtot = 77898.3998 EPtot = -395925.5910 BOND = 1328.7383 ANGLE = 3720.4765 DIHED = 5379.2208 1-4 NB = 1833.1038 1-4 EEL = 24377.3697 VDWAALS = 52408.1258 EELEC = -484972.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 349027.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318026.2085 EKtot = 77761.5267 EPtot = -395787.7352 BOND = 1398.2766 ANGLE = 3680.7518 DIHED = 5394.0785 1-4 NB = 1795.1949 1-4 EEL = 24333.5683 VDWAALS = 52409.4077 EELEC = -484799.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 349028.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318027.7407 EKtot = 78471.5177 EPtot = -396499.2584 BOND = 1378.3035 ANGLE = 3682.7277 DIHED = 5363.4749 1-4 NB = 1815.8596 1-4 EEL = 24454.4382 VDWAALS = 53075.0512 EELEC = -486269.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 349029.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318027.1661 EKtot = 78312.6628 EPtot = -396339.8289 BOND = 1373.2184 ANGLE = 3693.8380 DIHED = 5419.3109 1-4 NB = 1797.1712 1-4 EEL = 24274.4960 VDWAALS = 52514.5546 EELEC = -485412.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 349030.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318025.3081 EKtot = 78326.7852 EPtot = -396352.0933 BOND = 1385.2017 ANGLE = 3821.1370 DIHED = 5391.8283 1-4 NB = 1787.4601 1-4 EEL = 24381.5222 VDWAALS = 52466.8385 EELEC = -485586.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 349031.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318025.6285 EKtot = 77856.1264 EPtot = -395881.7549 BOND = 1362.2919 ANGLE = 3734.6966 DIHED = 5413.6211 1-4 NB = 1786.3899 1-4 EEL = 24368.5598 VDWAALS = 52317.6401 EELEC = -484864.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 349032.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318028.0354 EKtot = 78440.0232 EPtot = -396468.0587 BOND = 1375.0943 ANGLE = 3712.0242 DIHED = 5370.4600 1-4 NB = 1775.2287 1-4 EEL = 24357.0554 VDWAALS = 52583.4195 EELEC = -485641.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 349033.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318026.0033 EKtot = 78238.3394 EPtot = -396264.3427 BOND = 1418.5290 ANGLE = 3712.7318 DIHED = 5379.7444 1-4 NB = 1819.5893 1-4 EEL = 24348.0137 VDWAALS = 52045.3048 EELEC = -484988.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 349034.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318026.7673 EKtot = 78034.5753 EPtot = -396061.3426 BOND = 1361.3406 ANGLE = 3721.5907 DIHED = 5429.8799 1-4 NB = 1782.1010 1-4 EEL = 24392.8393 VDWAALS = 51678.0858 EELEC = -484427.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 349035.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318026.8920 EKtot = 77997.0957 EPtot = -396023.9877 BOND = 1422.0543 ANGLE = 3724.0876 DIHED = 5382.5758 1-4 NB = 1790.7315 1-4 EEL = 24336.3407 VDWAALS = 52643.5983 EELEC = -485323.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 349036.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.7918 EKtot = 78038.5728 EPtot = -396066.3646 BOND = 1358.5072 ANGLE = 3719.5782 DIHED = 5382.1017 1-4 NB = 1774.7712 1-4 EEL = 24310.6178 VDWAALS = 52644.1447 EELEC = -485256.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 349037.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318026.6741 EKtot = 78139.8042 EPtot = -396166.4783 BOND = 1402.9360 ANGLE = 3646.7408 DIHED = 5395.2822 1-4 NB = 1780.3287 1-4 EEL = 24326.3142 VDWAALS = 51841.1849 EELEC = -484559.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 349038.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318026.3142 EKtot = 78070.9469 EPtot = -396097.2611 BOND = 1407.5955 ANGLE = 3680.7046 DIHED = 5385.1464 1-4 NB = 1783.1917 1-4 EEL = 24363.1513 VDWAALS = 52057.6334 EELEC = -484774.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 349039.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318026.8241 EKtot = 77837.6709 EPtot = -395864.4950 BOND = 1354.9469 ANGLE = 3712.0489 DIHED = 5386.8040 1-4 NB = 1791.0621 1-4 EEL = 24334.6258 VDWAALS = 52439.3721 EELEC = -484883.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 349040.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318026.3034 EKtot = 77994.9750 EPtot = -396021.2784 BOND = 1430.9314 ANGLE = 3694.6418 DIHED = 5394.3176 1-4 NB = 1771.7936 1-4 EEL = 24369.8316 VDWAALS = 52093.1237 EELEC = -484775.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 349041.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318027.3381 EKtot = 78225.3142 EPtot = -396252.6523 BOND = 1428.6739 ANGLE = 3678.9606 DIHED = 5367.9340 1-4 NB = 1805.0983 1-4 EEL = 24345.8777 VDWAALS = 52377.0431 EELEC = -485256.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 349042.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318028.4342 EKtot = 78199.2494 EPtot = -396227.6836 BOND = 1373.5172 ANGLE = 3681.4415 DIHED = 5391.6082 1-4 NB = 1784.9883 1-4 EEL = 24421.7220 VDWAALS = 52301.6388 EELEC = -485182.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 349043.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318025.7935 EKtot = 77876.5698 EPtot = -395902.3633 BOND = 1375.7263 ANGLE = 3754.0177 DIHED = 5415.7734 1-4 NB = 1806.9023 1-4 EEL = 24326.7458 VDWAALS = 52184.1294 EELEC = -484765.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 349044.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318025.1036 EKtot = 78214.8239 EPtot = -396239.9275 BOND = 1436.1400 ANGLE = 3672.9253 DIHED = 5381.3847 1-4 NB = 1816.9373 1-4 EEL = 24401.8432 VDWAALS = 52180.4469 EELEC = -485129.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 349045.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318026.9424 EKtot = 78225.1938 EPtot = -396252.1362 BOND = 1414.1760 ANGLE = 3632.7804 DIHED = 5410.9444 1-4 NB = 1800.0948 1-4 EEL = 24385.4452 VDWAALS = 52604.3961 EELEC = -485499.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 349046.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -318027.5407 EKtot = 78558.6533 EPtot = -396586.1940 BOND = 1408.5400 ANGLE = 3680.4082 DIHED = 5378.5653 1-4 NB = 1806.9650 1-4 EEL = 24426.6002 VDWAALS = 53014.9064 EELEC = -486302.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 349047.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318026.6709 EKtot = 78296.4333 EPtot = -396323.1042 BOND = 1404.7703 ANGLE = 3735.6685 DIHED = 5401.5079 1-4 NB = 1774.4083 1-4 EEL = 24318.4211 VDWAALS = 52707.6552 EELEC = -485665.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 349048.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318027.4206 EKtot = 78398.3830 EPtot = -396425.8036 BOND = 1371.8955 ANGLE = 3670.3717 DIHED = 5387.8482 1-4 NB = 1790.7662 1-4 EEL = 24357.1028 VDWAALS = 52806.2593 EELEC = -485810.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 349049.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318026.2710 EKtot = 78184.2014 EPtot = -396210.4724 BOND = 1395.2689 ANGLE = 3687.8117 DIHED = 5380.3352 1-4 NB = 1798.0671 1-4 EEL = 24368.2367 VDWAALS = 52287.2327 EELEC = -485127.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 349050.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318028.1267 EKtot = 78286.6963 EPtot = -396314.8229 BOND = 1370.0254 ANGLE = 3764.5657 DIHED = 5393.4710 1-4 NB = 1786.4861 1-4 EEL = 24321.5895 VDWAALS = 52193.1700 EELEC = -485144.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 349051.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318028.3739 EKtot = 78364.2716 EPtot = -396392.6455 BOND = 1394.1486 ANGLE = 3671.0303 DIHED = 5415.5158 1-4 NB = 1801.7454 1-4 EEL = 24357.9820 VDWAALS = 52475.8116 EELEC = -485508.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 349052.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318026.6735 EKtot = 78024.9092 EPtot = -396051.5827 BOND = 1417.2871 ANGLE = 3726.9518 DIHED = 5394.2063 1-4 NB = 1780.9754 1-4 EEL = 24343.4160 VDWAALS = 52604.7063 EELEC = -485319.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 349053.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318027.9272 EKtot = 78248.2470 EPtot = -396276.1742 BOND = 1408.2908 ANGLE = 3677.0236 DIHED = 5397.6518 1-4 NB = 1801.5346 1-4 EEL = 24411.7127 VDWAALS = 52724.0371 EELEC = -485696.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 349054.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.1698 EKtot = 78031.0322 EPtot = -396058.2019 BOND = 1390.6635 ANGLE = 3755.1133 DIHED = 5369.5008 1-4 NB = 1791.0407 1-4 EEL = 24386.8841 VDWAALS = 51984.4130 EELEC = -484735.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 349055.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318027.1647 EKtot = 78341.5687 EPtot = -396368.7334 BOND = 1379.5555 ANGLE = 3761.7612 DIHED = 5398.7786 1-4 NB = 1812.7786 1-4 EEL = 24397.8836 VDWAALS = 52204.3566 EELEC = -485323.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 349056.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318026.8435 EKtot = 78454.3417 EPtot = -396481.1852 BOND = 1423.5455 ANGLE = 3746.3930 DIHED = 5422.1992 1-4 NB = 1781.4690 1-4 EEL = 24407.5116 VDWAALS = 52649.4479 EELEC = -485911.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 349057.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318027.9098 EKtot = 78042.0079 EPtot = -396069.9177 BOND = 1386.0680 ANGLE = 3656.6986 DIHED = 5376.0218 1-4 NB = 1812.4875 1-4 EEL = 24465.6912 VDWAALS = 52770.3506 EELEC = -485537.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 349058.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318026.5811 EKtot = 78050.4947 EPtot = -396077.0758 BOND = 1367.8804 ANGLE = 3746.2182 DIHED = 5374.1923 1-4 NB = 1813.2199 1-4 EEL = 24398.6699 VDWAALS = 52531.9292 EELEC = -485309.1855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 349059.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318027.1473 EKtot = 77956.4685 EPtot = -395983.6158 BOND = 1443.3038 ANGLE = 3673.8093 DIHED = 5406.6072 1-4 NB = 1797.1383 1-4 EEL = 24383.3294 VDWAALS = 52350.9091 EELEC = -485038.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 349060.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318028.2068 EKtot = 77919.7462 EPtot = -395947.9530 BOND = 1376.7406 ANGLE = 3672.0572 DIHED = 5387.2509 1-4 NB = 1818.5531 1-4 EEL = 24395.6194 VDWAALS = 52359.0943 EELEC = -484957.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 349061.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318026.9788 EKtot = 77916.9047 EPtot = -395943.8835 BOND = 1410.7622 ANGLE = 3644.1094 DIHED = 5411.6387 1-4 NB = 1787.1019 1-4 EEL = 24424.8469 VDWAALS = 52301.6409 EELEC = -484923.9834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 349062.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318028.5943 EKtot = 78434.1369 EPtot = -396462.7312 BOND = 1348.1566 ANGLE = 3699.6706 DIHED = 5429.5794 1-4 NB = 1825.7422 1-4 EEL = 24455.2490 VDWAALS = 52206.8645 EELEC = -485427.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 349063.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318027.0499 EKtot = 78350.8160 EPtot = -396377.8658 BOND = 1435.8600 ANGLE = 3763.4721 DIHED = 5407.7879 1-4 NB = 1782.7908 1-4 EEL = 24388.5509 VDWAALS = 52799.3862 EELEC = -485955.7138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 349064.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.0346 EKtot = 78269.0795 EPtot = -396296.1141 BOND = 1411.6215 ANGLE = 3662.0119 DIHED = 5416.4187 1-4 NB = 1788.9182 1-4 EEL = 24375.1111 VDWAALS = 52244.0985 EELEC = -485194.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 349065.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318027.5535 EKtot = 78338.0813 EPtot = -396365.6349 BOND = 1408.0772 ANGLE = 3748.6797 DIHED = 5382.8317 1-4 NB = 1781.8408 1-4 EEL = 24341.1663 VDWAALS = 51956.7495 EELEC = -484984.9799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 349066.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318028.0354 EKtot = 78300.5502 EPtot = -396328.5856 BOND = 1371.8677 ANGLE = 3735.3523 DIHED = 5349.8412 1-4 NB = 1829.8507 1-4 EEL = 24360.4004 VDWAALS = 52037.4042 EELEC = -485013.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 349067.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318025.5508 EKtot = 78101.3135 EPtot = -396126.8643 BOND = 1379.6625 ANGLE = 3737.8765 DIHED = 5408.8245 1-4 NB = 1791.7070 1-4 EEL = 24432.0688 VDWAALS = 52447.6130 EELEC = -485324.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 349068.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318026.8883 EKtot = 78309.0498 EPtot = -396335.9381 BOND = 1400.4903 ANGLE = 3754.0715 DIHED = 5338.7880 1-4 NB = 1807.8242 1-4 EEL = 24346.9847 VDWAALS = 51993.7872 EELEC = -484977.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 349069.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.9374 EKtot = 78104.7477 EPtot = -396131.6851 BOND = 1397.7537 ANGLE = 3666.3942 DIHED = 5426.6257 1-4 NB = 1808.2232 1-4 EEL = 24406.2374 VDWAALS = 52389.1344 EELEC = -485226.0537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 349070.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318027.5378 EKtot = 78086.0906 EPtot = -396113.6284 BOND = 1394.6853 ANGLE = 3687.1235 DIHED = 5396.8653 1-4 NB = 1819.7225 1-4 EEL = 24354.4508 VDWAALS = 52742.2728 EELEC = -485508.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 349071.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318027.4643 EKtot = 78432.4218 EPtot = -396459.8861 BOND = 1404.2219 ANGLE = 3738.1598 DIHED = 5400.9437 1-4 NB = 1782.5238 1-4 EEL = 24355.2995 VDWAALS = 51883.9936 EELEC = -485025.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 349072.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318027.3489 EKtot = 78285.7299 EPtot = -396313.0788 BOND = 1374.6651 ANGLE = 3679.0718 DIHED = 5404.0700 1-4 NB = 1812.5260 1-4 EEL = 24448.6688 VDWAALS = 52320.0693 EELEC = -485352.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 349073.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318025.4819 EKtot = 78117.9867 EPtot = -396143.4685 BOND = 1413.4596 ANGLE = 3648.4493 DIHED = 5375.0521 1-4 NB = 1812.7361 1-4 EEL = 24363.5684 VDWAALS = 51849.7276 EELEC = -484606.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 349074.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318027.0269 EKtot = 78353.0057 EPtot = -396380.0327 BOND = 1428.9591 ANGLE = 3723.3858 DIHED = 5389.0929 1-4 NB = 1797.5462 1-4 EEL = 24374.9035 VDWAALS = 52489.9449 EELEC = -485583.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 349075.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318027.2133 EKtot = 78175.0585 EPtot = -396202.2718 BOND = 1365.2120 ANGLE = 3728.9672 DIHED = 5379.6315 1-4 NB = 1831.0799 1-4 EEL = 24322.3939 VDWAALS = 52401.8129 EELEC = -485231.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 349076.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318026.9607 EKtot = 78060.1376 EPtot = -396087.0983 BOND = 1373.2262 ANGLE = 3718.2480 DIHED = 5417.4008 1-4 NB = 1816.8860 1-4 EEL = 24403.6101 VDWAALS = 52152.8849 EELEC = -484969.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 349077.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318027.2320 EKtot = 78377.3858 EPtot = -396404.6178 BOND = 1393.0286 ANGLE = 3701.1251 DIHED = 5358.8871 1-4 NB = 1767.1147 1-4 EEL = 24251.3868 VDWAALS = 52664.6572 EELEC = -485540.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 349078.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318027.5320 EKtot = 78080.9261 EPtot = -396108.4581 BOND = 1343.9392 ANGLE = 3770.8865 DIHED = 5341.8957 1-4 NB = 1838.0598 1-4 EEL = 24383.5953 VDWAALS = 52515.0215 EELEC = -485301.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 349079.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.7055 EKtot = 78110.7902 EPtot = -396138.4956 BOND = 1398.9725 ANGLE = 3710.6595 DIHED = 5413.3122 1-4 NB = 1783.3619 1-4 EEL = 24325.6448 VDWAALS = 52382.0725 EELEC = -485152.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 349080.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318027.2980 EKtot = 78392.7260 EPtot = -396420.0240 BOND = 1372.9367 ANGLE = 3757.5322 DIHED = 5418.2559 1-4 NB = 1779.3282 1-4 EEL = 24380.9574 VDWAALS = 53041.2585 EELEC = -486170.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 349081.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318027.0664 EKtot = 78156.6007 EPtot = -396183.6671 BOND = 1403.2358 ANGLE = 3681.1022 DIHED = 5373.0489 1-4 NB = 1828.1134 1-4 EEL = 24353.6588 VDWAALS = 52340.7966 EELEC = -485163.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 349082.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318024.4446 EKtot = 77925.8083 EPtot = -395950.2529 BOND = 1458.1074 ANGLE = 3784.2286 DIHED = 5446.0277 1-4 NB = 1787.4618 1-4 EEL = 24368.9344 VDWAALS = 52381.6435 EELEC = -485176.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 349083.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318028.2983 EKtot = 78274.2545 EPtot = -396302.5528 BOND = 1404.3250 ANGLE = 3723.7564 DIHED = 5408.2323 1-4 NB = 1817.8631 1-4 EEL = 24389.2874 VDWAALS = 52802.4328 EELEC = -485848.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 349084.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318027.0456 EKtot = 78104.8814 EPtot = -396131.9271 BOND = 1399.7226 ANGLE = 3673.7448 DIHED = 5362.4718 1-4 NB = 1786.8036 1-4 EEL = 24376.4660 VDWAALS = 52115.9454 EELEC = -484847.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 349085.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.5386 EKtot = 78038.4298 EPtot = -396065.9684 BOND = 1420.7017 ANGLE = 3723.7504 DIHED = 5450.7797 1-4 NB = 1764.3466 1-4 EEL = 24311.0956 VDWAALS = 52713.9327 EELEC = -485450.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 349086.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318025.8076 EKtot = 78340.7064 EPtot = -396366.5140 BOND = 1415.0119 ANGLE = 3749.9563 DIHED = 5379.9555 1-4 NB = 1766.0293 1-4 EEL = 24302.9297 VDWAALS = 52454.6851 EELEC = -485435.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7321E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 349087.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318027.4782 EKtot = 78429.1747 EPtot = -396456.6528 BOND = 1355.3219 ANGLE = 3672.9551 DIHED = 5409.9002 1-4 NB = 1801.9001 1-4 EEL = 24377.1229 VDWAALS = 52651.6722 EELEC = -485725.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 349088.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318026.7409 EKtot = 77988.2338 EPtot = -396014.9747 BOND = 1404.2333 ANGLE = 3716.4528 DIHED = 5388.8905 1-4 NB = 1771.9398 1-4 EEL = 24299.1200 VDWAALS = 52360.7920 EELEC = -484956.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 349089.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.4825 EKtot = 78110.4888 EPtot = -396137.9713 BOND = 1349.1594 ANGLE = 3735.6671 DIHED = 5412.7473 1-4 NB = 1797.2937 1-4 EEL = 24336.0034 VDWAALS = 52619.3337 EELEC = -485388.1758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 349090.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318026.2608 EKtot = 78331.0336 EPtot = -396357.2945 BOND = 1399.3182 ANGLE = 3751.0875 DIHED = 5395.9094 1-4 NB = 1817.1502 1-4 EEL = 24404.5746 VDWAALS = 52481.9568 EELEC = -485607.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 349091.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318026.8831 EKtot = 78206.2072 EPtot = -396233.0902 BOND = 1410.6940 ANGLE = 3695.8876 DIHED = 5388.0417 1-4 NB = 1805.6651 1-4 EEL = 24319.1711 VDWAALS = 52358.2780 EELEC = -485210.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 349092.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318024.6014 EKtot = 77975.8618 EPtot = -396000.4632 BOND = 1391.0525 ANGLE = 3819.6182 DIHED = 5419.9776 1-4 NB = 1779.0729 1-4 EEL = 24293.4747 VDWAALS = 52539.6191 EELEC = -485243.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 349093.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318026.0195 EKtot = 78236.4716 EPtot = -396262.4911 BOND = 1403.5919 ANGLE = 3748.8308 DIHED = 5430.4310 1-4 NB = 1805.9362 1-4 EEL = 24376.6226 VDWAALS = 52791.3318 EELEC = -485819.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 349094.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318026.5821 EKtot = 77789.9089 EPtot = -395816.4910 BOND = 1409.7985 ANGLE = 3729.0834 DIHED = 5423.8195 1-4 NB = 1793.9676 1-4 EEL = 24342.6396 VDWAALS = 52007.1757 EELEC = -484522.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 349095.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318026.1498 EKtot = 78115.3640 EPtot = -396141.5138 BOND = 1398.5372 ANGLE = 3700.6605 DIHED = 5399.6451 1-4 NB = 1798.6200 1-4 EEL = 24330.5740 VDWAALS = 52306.9545 EELEC = -485076.5052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 349096.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318027.2987 EKtot = 77956.3234 EPtot = -395983.6220 BOND = 1384.2090 ANGLE = 3843.7285 DIHED = 5400.4077 1-4 NB = 1789.0088 1-4 EEL = 24376.2463 VDWAALS = 52784.7146 EELEC = -485561.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 349097.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318025.2740 EKtot = 78161.6925 EPtot = -396186.9666 BOND = 1431.7028 ANGLE = 3777.4694 DIHED = 5386.7381 1-4 NB = 1805.5324 1-4 EEL = 24363.1608 VDWAALS = 52356.8454 EELEC = -485308.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 349098.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318026.4898 EKtot = 78281.4109 EPtot = -396307.9007 BOND = 1417.7315 ANGLE = 3667.5080 DIHED = 5403.9260 1-4 NB = 1799.9179 1-4 EEL = 24382.9377 VDWAALS = 52867.2991 EELEC = -485847.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 349099.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318026.8515 EKtot = 78303.6768 EPtot = -396330.5283 BOND = 1423.2637 ANGLE = 3780.2984 DIHED = 5386.8075 1-4 NB = 1795.5757 1-4 EEL = 24292.9345 VDWAALS = 52796.9046 EELEC = -485806.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 349100.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.3935 EKtot = 78214.1488 EPtot = -396240.5423 BOND = 1408.4327 ANGLE = 3742.9943 DIHED = 5381.9403 1-4 NB = 1815.0845 1-4 EEL = 24362.0370 VDWAALS = 52731.0352 EELEC = -485682.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 349101.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318024.8783 EKtot = 78190.8560 EPtot = -396215.7344 BOND = 1365.8114 ANGLE = 3690.8680 DIHED = 5434.1746 1-4 NB = 1841.1267 1-4 EEL = 24337.4839 VDWAALS = 52308.5219 EELEC = -485193.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 349102.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318026.0313 EKtot = 78336.4201 EPtot = -396362.4514 BOND = 1383.0226 ANGLE = 3666.6949 DIHED = 5379.2750 1-4 NB = 1802.5862 1-4 EEL = 24318.0457 VDWAALS = 52389.4226 EELEC = -485301.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 349103.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318027.2649 EKtot = 78236.3242 EPtot = -396263.5891 BOND = 1393.2987 ANGLE = 3641.3035 DIHED = 5416.6850 1-4 NB = 1786.8518 1-4 EEL = 24345.2729 VDWAALS = 52781.7918 EELEC = -485628.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 349104.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318027.0492 EKtot = 78502.5493 EPtot = -396529.5985 BOND = 1390.9374 ANGLE = 3692.0861 DIHED = 5380.9796 1-4 NB = 1770.9008 1-4 EEL = 24321.2192 VDWAALS = 52303.9469 EELEC = -485389.6685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 349105.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318028.2600 EKtot = 78141.5413 EPtot = -396169.8012 BOND = 1356.8760 ANGLE = 3731.8431 DIHED = 5390.9441 1-4 NB = 1788.9825 1-4 EEL = 24321.8667 VDWAALS = 52295.2830 EELEC = -485055.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 349106.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318024.9727 EKtot = 77971.9892 EPtot = -395996.9619 BOND = 1377.9658 ANGLE = 3750.2149 DIHED = 5385.1570 1-4 NB = 1787.2756 1-4 EEL = 24297.9030 VDWAALS = 52442.7188 EELEC = -485038.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 349107.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318027.2100 EKtot = 77887.2835 EPtot = -395914.4935 BOND = 1395.7055 ANGLE = 3675.6986 DIHED = 5379.4642 1-4 NB = 1794.1199 1-4 EEL = 24427.0571 VDWAALS = 52765.6303 EELEC = -485352.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 349108.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318025.3372 EKtot = 77981.4245 EPtot = -396006.7618 BOND = 1437.7974 ANGLE = 3733.6488 DIHED = 5356.3931 1-4 NB = 1835.4904 1-4 EEL = 24415.4415 VDWAALS = 52019.6627 EELEC = -484805.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 349109.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318026.0130 EKtot = 78270.7335 EPtot = -396296.7466 BOND = 1454.6753 ANGLE = 3691.5374 DIHED = 5440.2784 1-4 NB = 1791.9013 1-4 EEL = 24323.9126 VDWAALS = 52488.5502 EELEC = -485487.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 349110.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318024.7918 EKtot = 78009.8084 EPtot = -396034.6002 BOND = 1389.8054 ANGLE = 3798.5453 DIHED = 5430.0716 1-4 NB = 1748.5504 1-4 EEL = 24287.3295 VDWAALS = 52977.2850 EELEC = -485666.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 349111.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318027.0089 EKtot = 78286.6181 EPtot = -396313.6270 BOND = 1458.0939 ANGLE = 3687.1834 DIHED = 5382.7831 1-4 NB = 1805.7236 1-4 EEL = 24346.8227 VDWAALS = 52608.5033 EELEC = -485602.7371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 349112.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318024.8814 EKtot = 77846.6127 EPtot = -395871.4941 BOND = 1393.6919 ANGLE = 3760.2284 DIHED = 5389.6848 1-4 NB = 1792.7835 1-4 EEL = 24356.1790 VDWAALS = 51699.8001 EELEC = -484263.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 349113.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318026.7388 EKtot = 78428.8012 EPtot = -396455.5400 BOND = 1378.8879 ANGLE = 3720.4495 DIHED = 5451.3936 1-4 NB = 1781.7051 1-4 EEL = 24363.4584 VDWAALS = 52098.5427 EELEC = -485249.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 349114.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318027.1880 EKtot = 78303.6961 EPtot = -396330.8841 BOND = 1375.8669 ANGLE = 3688.7250 DIHED = 5370.5900 1-4 NB = 1798.5243 1-4 EEL = 24356.4953 VDWAALS = 52692.4521 EELEC = -485613.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 349115.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318027.7071 EKtot = 78060.0298 EPtot = -396087.7369 BOND = 1384.4528 ANGLE = 3709.1991 DIHED = 5430.6091 1-4 NB = 1793.1308 1-4 EEL = 24323.5381 VDWAALS = 52173.2543 EELEC = -484901.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 349116.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -318026.4248 EKtot = 77661.9962 EPtot = -395688.4210 BOND = 1389.9911 ANGLE = 3733.6932 DIHED = 5406.4283 1-4 NB = 1811.1791 1-4 EEL = 24362.8665 VDWAALS = 52053.8897 EELEC = -484446.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 349117.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318025.8640 EKtot = 78204.4770 EPtot = -396230.3410 BOND = 1404.2678 ANGLE = 3818.8937 DIHED = 5367.5082 1-4 NB = 1763.0599 1-4 EEL = 24276.1100 VDWAALS = 52134.6332 EELEC = -484994.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 349118.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318025.9601 EKtot = 78144.8953 EPtot = -396170.8553 BOND = 1327.2444 ANGLE = 3813.7667 DIHED = 5373.9383 1-4 NB = 1779.1253 1-4 EEL = 24302.6588 VDWAALS = 52665.6465 EELEC = -485433.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 349119.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318025.6276 EKtot = 77998.9861 EPtot = -396024.6137 BOND = 1457.2096 ANGLE = 3726.5371 DIHED = 5410.6611 1-4 NB = 1774.8354 1-4 EEL = 24358.4608 VDWAALS = 52413.5201 EELEC = -485165.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7502E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 349120.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318025.9171 EKtot = 78194.1216 EPtot = -396220.0387 BOND = 1423.4472 ANGLE = 3661.4511 DIHED = 5392.9592 1-4 NB = 1782.2677 1-4 EEL = 24372.7150 VDWAALS = 52073.2487 EELEC = -484926.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 349121.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318027.9391 EKtot = 78401.1901 EPtot = -396429.1293 BOND = 1354.4098 ANGLE = 3683.4284 DIHED = 5381.4696 1-4 NB = 1810.4493 1-4 EEL = 24361.3915 VDWAALS = 52573.0089 EELEC = -485593.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 349122.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318026.8394 EKtot = 78202.5173 EPtot = -396229.3568 BOND = 1388.1143 ANGLE = 3724.6121 DIHED = 5447.7606 1-4 NB = 1797.2668 1-4 EEL = 24420.3044 VDWAALS = 52875.5684 EELEC = -485882.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 349123.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318027.5666 EKtot = 77990.1274 EPtot = -396017.6940 BOND = 1394.4749 ANGLE = 3662.4520 DIHED = 5450.5937 1-4 NB = 1809.8213 1-4 EEL = 24344.5502 VDWAALS = 52833.7934 EELEC = -485513.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 349124.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318025.5090 EKtot = 77921.9266 EPtot = -395947.4357 BOND = 1420.5805 ANGLE = 3749.6893 DIHED = 5388.9316 1-4 NB = 1781.0327 1-4 EEL = 24417.9010 VDWAALS = 52755.4435 EELEC = -485461.0142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 349125.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318026.3724 EKtot = 78050.0029 EPtot = -396076.3753 BOND = 1361.4860 ANGLE = 3745.4310 DIHED = 5446.9428 1-4 NB = 1812.2821 1-4 EEL = 24366.3196 VDWAALS = 52660.5904 EELEC = -485469.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 349126.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318026.4460 EKtot = 78125.3431 EPtot = -396151.7891 BOND = 1409.7620 ANGLE = 3696.1090 DIHED = 5443.7525 1-4 NB = 1756.5473 1-4 EEL = 24263.3408 VDWAALS = 52156.9567 EELEC = -484878.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 349127.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318027.9873 EKtot = 78277.9513 EPtot = -396305.9386 BOND = 1365.9544 ANGLE = 3717.2869 DIHED = 5383.2859 1-4 NB = 1783.1167 1-4 EEL = 24318.1119 VDWAALS = 52499.2059 EELEC = -485372.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 349128.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318025.6442 EKtot = 77964.2096 EPtot = -395989.8538 BOND = 1401.0454 ANGLE = 3726.8163 DIHED = 5389.3028 1-4 NB = 1785.4459 1-4 EEL = 24336.7654 VDWAALS = 52517.5894 EELEC = -485146.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 349129.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318025.3478 EKtot = 77957.1260 EPtot = -395982.4737 BOND = 1398.8976 ANGLE = 3755.8195 DIHED = 5433.5999 1-4 NB = 1802.8813 1-4 EEL = 24328.5350 VDWAALS = 52407.5685 EELEC = -485109.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 349130.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318027.3420 EKtot = 78046.3037 EPtot = -396073.6457 BOND = 1385.1449 ANGLE = 3727.0366 DIHED = 5412.0749 1-4 NB = 1793.6109 1-4 EEL = 24340.2380 VDWAALS = 52004.8612 EELEC = -484736.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 349131.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318026.0069 EKtot = 78151.9793 EPtot = -396177.9862 BOND = 1389.3818 ANGLE = 3741.2824 DIHED = 5436.8021 1-4 NB = 1795.7022 1-4 EEL = 24348.8229 VDWAALS = 52410.0694 EELEC = -485300.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 349132.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318026.0626 EKtot = 77983.8158 EPtot = -396009.8784 BOND = 1424.7022 ANGLE = 3715.9409 DIHED = 5358.2790 1-4 NB = 1786.5265 1-4 EEL = 24340.0867 VDWAALS = 51770.9093 EELEC = -484406.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 349133.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318025.0670 EKtot = 77981.0249 EPtot = -396006.0919 BOND = 1411.6255 ANGLE = 3727.3720 DIHED = 5401.9515 1-4 NB = 1777.2502 1-4 EEL = 24307.1423 VDWAALS = 52311.0441 EELEC = -484942.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 349134.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318026.8054 EKtot = 78044.6641 EPtot = -396071.4695 BOND = 1393.9124 ANGLE = 3713.0546 DIHED = 5388.1729 1-4 NB = 1799.6272 1-4 EEL = 24362.5340 VDWAALS = 52523.2473 EELEC = -485252.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 349135.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318025.3828 EKtot = 77892.5391 EPtot = -395917.9219 BOND = 1414.5003 ANGLE = 3701.0596 DIHED = 5380.4330 1-4 NB = 1787.3372 1-4 EEL = 24315.9695 VDWAALS = 52178.0219 EELEC = -484695.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 349136.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318027.2660 EKtot = 78271.5363 EPtot = -396298.8023 BOND = 1368.5390 ANGLE = 3758.1643 DIHED = 5372.1050 1-4 NB = 1789.4262 1-4 EEL = 24378.3108 VDWAALS = 52615.0875 EELEC = -485580.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 349137.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318026.7546 EKtot = 78280.5800 EPtot = -396307.3347 BOND = 1386.1351 ANGLE = 3714.1829 DIHED = 5420.3329 1-4 NB = 1769.7447 1-4 EEL = 24342.1847 VDWAALS = 52303.5832 EELEC = -485243.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 349138.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318025.0539 EKtot = 78084.9140 EPtot = -396109.9679 BOND = 1427.7460 ANGLE = 3704.9680 DIHED = 5447.4136 1-4 NB = 1774.0844 1-4 EEL = 24350.4689 VDWAALS = 52440.3152 EELEC = -485254.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 349139.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318026.0486 EKtot = 78053.3877 EPtot = -396079.4363 BOND = 1367.4005 ANGLE = 3696.9110 DIHED = 5410.1340 1-4 NB = 1773.3724 1-4 EEL = 24274.4333 VDWAALS = 52158.2430 EELEC = -484759.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 349140.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318027.5002 EKtot = 78113.5036 EPtot = -396141.0038 BOND = 1378.0257 ANGLE = 3656.8295 DIHED = 5388.5080 1-4 NB = 1776.8416 1-4 EEL = 24393.4981 VDWAALS = 52086.8796 EELEC = -484821.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 349141.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318027.4017 EKtot = 78222.7675 EPtot = -396250.1691 BOND = 1357.4539 ANGLE = 3682.9094 DIHED = 5378.8535 1-4 NB = 1807.7332 1-4 EEL = 24326.7937 VDWAALS = 52726.6611 EELEC = -485530.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 349142.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318026.3906 EKtot = 78011.1455 EPtot = -396037.5361 BOND = 1397.1755 ANGLE = 3706.8109 DIHED = 5389.3662 1-4 NB = 1816.7229 1-4 EEL = 24356.6005 VDWAALS = 52017.8427 EELEC = -484722.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 349143.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318026.8063 EKtot = 78217.1364 EPtot = -396243.9428 BOND = 1430.3131 ANGLE = 3733.6234 DIHED = 5374.0479 1-4 NB = 1801.5637 1-4 EEL = 24315.0697 VDWAALS = 52526.9219 EELEC = -485425.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 349144.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318026.7941 EKtot = 77853.3876 EPtot = -395880.1816 BOND = 1376.7492 ANGLE = 3713.1391 DIHED = 5396.9786 1-4 NB = 1779.9324 1-4 EEL = 24346.0626 VDWAALS = 52735.8866 EELEC = -485228.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 349145.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318026.3366 EKtot = 78195.8409 EPtot = -396222.1775 BOND = 1376.7744 ANGLE = 3743.0244 DIHED = 5402.1107 1-4 NB = 1776.4370 1-4 EEL = 24289.8267 VDWAALS = 52015.6908 EELEC = -484826.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 349146.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318026.8560 EKtot = 78343.9570 EPtot = -396370.8129 BOND = 1365.9728 ANGLE = 3714.2823 DIHED = 5387.6334 1-4 NB = 1796.9820 1-4 EEL = 24310.5728 VDWAALS = 52615.2919 EELEC = -485561.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 349147.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318026.5618 EKtot = 78248.0149 EPtot = -396274.5767 BOND = 1349.2656 ANGLE = 3729.0813 DIHED = 5419.7509 1-4 NB = 1789.1564 1-4 EEL = 24291.6464 VDWAALS = 51789.8012 EELEC = -484643.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 349148.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318026.9438 EKtot = 78219.2224 EPtot = -396246.1662 BOND = 1400.6774 ANGLE = 3713.7540 DIHED = 5359.0988 1-4 NB = 1784.3500 1-4 EEL = 24392.0074 VDWAALS = 52767.1967 EELEC = -485663.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 349149.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318027.8526 EKtot = 78220.1681 EPtot = -396248.0208 BOND = 1379.7386 ANGLE = 3571.4985 DIHED = 5392.5708 1-4 NB = 1816.9380 1-4 EEL = 24370.7877 VDWAALS = 52816.0933 EELEC = -485595.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 349150.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318026.1674 EKtot = 78342.9047 EPtot = -396369.0722 BOND = 1311.6825 ANGLE = 3725.2924 DIHED = 5410.9551 1-4 NB = 1782.5767 1-4 EEL = 24327.1651 VDWAALS = 52688.5023 EELEC = -485615.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 349151.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318027.1668 EKtot = 78253.6587 EPtot = -396280.8255 BOND = 1390.6333 ANGLE = 3617.5083 DIHED = 5400.5026 1-4 NB = 1796.2748 1-4 EEL = 24451.3922 VDWAALS = 52336.4632 EELEC = -485273.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 349152.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318027.6954 EKtot = 77959.6057 EPtot = -395987.3011 BOND = 1373.1914 ANGLE = 3630.3187 DIHED = 5409.5841 1-4 NB = 1762.7712 1-4 EEL = 24403.4638 VDWAALS = 52298.4802 EELEC = -484865.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 349153.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318026.6305 EKtot = 78264.8676 EPtot = -396291.4980 BOND = 1384.6240 ANGLE = 3712.1881 DIHED = 5354.2455 1-4 NB = 1829.9089 1-4 EEL = 24400.5498 VDWAALS = 52448.4925 EELEC = -485421.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 349154.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318026.4327 EKtot = 78122.8932 EPtot = -396149.3258 BOND = 1379.3194 ANGLE = 3692.2644 DIHED = 5392.4160 1-4 NB = 1798.9895 1-4 EEL = 24371.1534 VDWAALS = 52221.5912 EELEC = -485005.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 349155.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.0173 EKtot = 78235.2388 EPtot = -396261.2561 BOND = 1403.3762 ANGLE = 3711.1958 DIHED = 5364.8976 1-4 NB = 1775.1878 1-4 EEL = 24319.5924 VDWAALS = 52462.6123 EELEC = -485298.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 349156.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318026.3427 EKtot = 78077.0600 EPtot = -396103.4027 BOND = 1332.9632 ANGLE = 3643.5006 DIHED = 5449.1030 1-4 NB = 1803.6616 1-4 EEL = 24334.9302 VDWAALS = 52599.5034 EELEC = -485267.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 349157.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318026.5587 EKtot = 78418.3747 EPtot = -396444.9335 BOND = 1391.0132 ANGLE = 3624.9750 DIHED = 5386.8618 1-4 NB = 1800.2964 1-4 EEL = 24408.2455 VDWAALS = 52809.3643 EELEC = -485865.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 349158.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318029.0713 EKtot = 78291.4156 EPtot = -396320.4869 BOND = 1373.1689 ANGLE = 3601.9958 DIHED = 5419.6166 1-4 NB = 1799.6114 1-4 EEL = 24397.5367 VDWAALS = 52811.3483 EELEC = -485723.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 349159.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.7156 EKtot = 78234.1418 EPtot = -396260.8574 BOND = 1343.8749 ANGLE = 3765.4374 DIHED = 5414.0707 1-4 NB = 1797.1911 1-4 EEL = 24337.6831 VDWAALS = 52151.5650 EELEC = -485070.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 349160.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318026.3850 EKtot = 77906.3238 EPtot = -395932.7088 BOND = 1386.8844 ANGLE = 3723.7488 DIHED = 5406.7997 1-4 NB = 1804.9734 1-4 EEL = 24309.2446 VDWAALS = 52126.5715 EELEC = -484690.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 349161.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318027.1380 EKtot = 78393.9303 EPtot = -396421.0684 BOND = 1387.4936 ANGLE = 3730.7939 DIHED = 5387.1804 1-4 NB = 1811.4165 1-4 EEL = 24402.2049 VDWAALS = 51938.4062 EELEC = -485078.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 349162.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318026.1119 EKtot = 78129.5085 EPtot = -396155.6204 BOND = 1385.4721 ANGLE = 3655.0349 DIHED = 5351.9418 1-4 NB = 1801.4325 1-4 EEL = 24294.1352 VDWAALS = 52656.5192 EELEC = -485300.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 349163.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318027.4406 EKtot = 78361.1612 EPtot = -396388.6017 BOND = 1416.0019 ANGLE = 3677.4683 DIHED = 5404.0880 1-4 NB = 1793.7470 1-4 EEL = 24300.4208 VDWAALS = 52669.1141 EELEC = -485649.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 349164.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318026.1632 EKtot = 78246.5520 EPtot = -396272.7153 BOND = 1410.6790 ANGLE = 3698.4429 DIHED = 5414.9078 1-4 NB = 1776.0810 1-4 EEL = 24348.3949 VDWAALS = 52556.4913 EELEC = -485477.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 349165.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318026.9265 EKtot = 78196.8298 EPtot = -396223.7563 BOND = 1404.5998 ANGLE = 3621.7188 DIHED = 5364.1883 1-4 NB = 1757.3937 1-4 EEL = 24320.7413 VDWAALS = 52547.7823 EELEC = -485240.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 349166.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318026.8625 EKtot = 78058.3421 EPtot = -396085.2046 BOND = 1338.1918 ANGLE = 3772.0041 DIHED = 5393.2904 1-4 NB = 1821.2297 1-4 EEL = 24382.8128 VDWAALS = 52496.4755 EELEC = -485289.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 349167.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318027.6775 EKtot = 78337.2712 EPtot = -396364.9486 BOND = 1439.1260 ANGLE = 3625.2520 DIHED = 5387.0583 1-4 NB = 1793.7744 1-4 EEL = 24427.3173 VDWAALS = 52432.7556 EELEC = -485470.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 349168.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.2900 EKtot = 78136.7600 EPtot = -396164.0499 BOND = 1419.0970 ANGLE = 3656.8557 DIHED = 5384.3857 1-4 NB = 1777.4369 1-4 EEL = 24349.6523 VDWAALS = 52345.5818 EELEC = -485097.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 349169.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318026.1182 EKtot = 77909.7442 EPtot = -395935.8624 BOND = 1405.1524 ANGLE = 3690.1930 DIHED = 5369.2382 1-4 NB = 1803.4740 1-4 EEL = 24418.2132 VDWAALS = 52310.9375 EELEC = -484933.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 349170.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318027.1715 EKtot = 78189.5058 EPtot = -396216.6773 BOND = 1354.6610 ANGLE = 3743.4880 DIHED = 5405.3840 1-4 NB = 1815.8065 1-4 EEL = 24323.1465 VDWAALS = 52146.9712 EELEC = -485006.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 349171.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318026.6727 EKtot = 77806.9968 EPtot = -395833.6695 BOND = 1395.3484 ANGLE = 3670.5316 DIHED = 5395.0962 1-4 NB = 1767.2763 1-4 EEL = 24354.1434 VDWAALS = 52309.3376 EELEC = -484725.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 349172.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318026.7188 EKtot = 78114.0978 EPtot = -396140.8166 BOND = 1372.4031 ANGLE = 3650.9556 DIHED = 5351.8333 1-4 NB = 1787.9639 1-4 EEL = 24360.6028 VDWAALS = 52691.2044 EELEC = -485355.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 349173.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318027.7976 EKtot = 78009.2178 EPtot = -396037.0154 BOND = 1375.7097 ANGLE = 3651.4076 DIHED = 5379.2339 1-4 NB = 1792.4396 1-4 EEL = 24342.5860 VDWAALS = 52193.6796 EELEC = -484772.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 349174.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318026.5945 EKtot = 78070.2481 EPtot = -396096.8426 BOND = 1382.0919 ANGLE = 3677.9893 DIHED = 5410.9882 1-4 NB = 1799.1133 1-4 EEL = 24384.2105 VDWAALS = 52484.2450 EELEC = -485235.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 349175.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318026.0618 EKtot = 78278.8395 EPtot = -396304.9014 BOND = 1352.9040 ANGLE = 3671.3088 DIHED = 5383.6082 1-4 NB = 1812.7101 1-4 EEL = 24425.6409 VDWAALS = 52639.6280 EELEC = -485590.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 349176.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318024.1982 EKtot = 78177.4302 EPtot = -396201.6284 BOND = 1412.7791 ANGLE = 3696.4753 DIHED = 5400.3233 1-4 NB = 1768.5601 1-4 EEL = 24373.0365 VDWAALS = 52750.7030 EELEC = -485603.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 349177.000 TEMP(K) = 299.72 PRESS = 0.0 Etot = -318025.4859 EKtot = 77625.4379 EPtot = -395650.9237 BOND = 1382.0554 ANGLE = 3694.3704 DIHED = 5364.4320 1-4 NB = 1784.9300 1-4 EEL = 24330.8803 VDWAALS = 52189.6634 EELEC = -484397.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 349178.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318025.0299 EKtot = 78139.6477 EPtot = -396164.6776 BOND = 1398.2897 ANGLE = 3629.5204 DIHED = 5444.4758 1-4 NB = 1787.8349 1-4 EEL = 24396.7360 VDWAALS = 52129.6971 EELEC = -484951.2315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 349179.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318025.1844 EKtot = 78032.2168 EPtot = -396057.4012 BOND = 1381.8169 ANGLE = 3669.0241 DIHED = 5394.0463 1-4 NB = 1773.2785 1-4 EEL = 24314.2900 VDWAALS = 52138.2080 EELEC = -484728.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 349180.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318026.4797 EKtot = 78019.4650 EPtot = -396045.9447 BOND = 1437.9879 ANGLE = 3663.2278 DIHED = 5387.4794 1-4 NB = 1788.8851 1-4 EEL = 24360.5027 VDWAALS = 53138.1071 EELEC = -485822.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 349181.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318025.1947 EKtot = 77907.5913 EPtot = -395932.7860 BOND = 1399.8993 ANGLE = 3588.8680 DIHED = 5374.0874 1-4 NB = 1774.5737 1-4 EEL = 24314.7459 VDWAALS = 52254.3838 EELEC = -484639.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 349182.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318026.3622 EKtot = 78174.7340 EPtot = -396201.0962 BOND = 1411.7276 ANGLE = 3632.4104 DIHED = 5384.8101 1-4 NB = 1780.9748 1-4 EEL = 24241.1241 VDWAALS = 52592.8463 EELEC = -485244.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 349183.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318026.8728 EKtot = 78162.1786 EPtot = -396189.0514 BOND = 1367.9212 ANGLE = 3594.9713 DIHED = 5362.3102 1-4 NB = 1777.8764 1-4 EEL = 24347.1454 VDWAALS = 52244.7641 EELEC = -484884.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 349184.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318025.0227 EKtot = 77938.8320 EPtot = -395963.8546 BOND = 1358.4386 ANGLE = 3702.1292 DIHED = 5394.9250 1-4 NB = 1784.0059 1-4 EEL = 24388.2355 VDWAALS = 52322.6440 EELEC = -484914.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 349185.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318025.6184 EKtot = 78136.1875 EPtot = -396161.8060 BOND = 1370.3224 ANGLE = 3665.5581 DIHED = 5411.0116 1-4 NB = 1793.2332 1-4 EEL = 24403.7131 VDWAALS = 51947.7251 EELEC = -484753.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 349186.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318026.4015 EKtot = 78294.3202 EPtot = -396320.7217 BOND = 1379.4470 ANGLE = 3663.2023 DIHED = 5367.3985 1-4 NB = 1788.6528 1-4 EEL = 24338.8924 VDWAALS = 52604.0582 EELEC = -485462.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 349187.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318025.8997 EKtot = 78124.2968 EPtot = -396150.1965 BOND = 1384.1514 ANGLE = 3686.9241 DIHED = 5349.3762 1-4 NB = 1810.3022 1-4 EEL = 24412.1089 VDWAALS = 53182.3989 EELEC = -485975.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 349188.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318024.6790 EKtot = 78183.6278 EPtot = -396208.3068 BOND = 1370.3040 ANGLE = 3707.3161 DIHED = 5371.4021 1-4 NB = 1803.0099 1-4 EEL = 24347.8243 VDWAALS = 52413.8796 EELEC = -485222.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 349189.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.4479 EKtot = 78276.9294 EPtot = -396303.3774 BOND = 1354.5117 ANGLE = 3720.6380 DIHED = 5319.2927 1-4 NB = 1787.3345 1-4 EEL = 24327.7763 VDWAALS = 52168.1357 EELEC = -484981.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 349190.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318026.1493 EKtot = 78147.5623 EPtot = -396173.7116 BOND = 1363.2344 ANGLE = 3620.5396 DIHED = 5413.6708 1-4 NB = 1808.5903 1-4 EEL = 24349.7361 VDWAALS = 52851.4922 EELEC = -485580.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 349191.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318025.6895 EKtot = 77954.7228 EPtot = -395980.4123 BOND = 1397.2694 ANGLE = 3621.3651 DIHED = 5402.2531 1-4 NB = 1802.2701 1-4 EEL = 24422.7181 VDWAALS = 51817.4434 EELEC = -484443.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 349192.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318026.5816 EKtot = 78344.9364 EPtot = -396371.5180 BOND = 1442.4937 ANGLE = 3669.2891 DIHED = 5381.7673 1-4 NB = 1753.1887 1-4 EEL = 24338.1966 VDWAALS = 52526.2965 EELEC = -485482.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 349193.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318025.8158 EKtot = 78239.2406 EPtot = -396265.0564 BOND = 1375.7020 ANGLE = 3692.6474 DIHED = 5407.2394 1-4 NB = 1770.2913 1-4 EEL = 24369.1461 VDWAALS = 52777.9556 EELEC = -485658.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 349194.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318026.5696 EKtot = 78500.7930 EPtot = -396527.3625 BOND = 1346.6447 ANGLE = 3596.6317 DIHED = 5371.3265 1-4 NB = 1795.7269 1-4 EEL = 24351.1369 VDWAALS = 52911.7828 EELEC = -485900.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 349195.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318025.9228 EKtot = 77928.3941 EPtot = -395954.3169 BOND = 1369.8100 ANGLE = 3758.3744 DIHED = 5388.3027 1-4 NB = 1775.7870 1-4 EEL = 24283.0038 VDWAALS = 52191.2117 EELEC = -484720.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 349196.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318028.7131 EKtot = 78189.7324 EPtot = -396218.4455 BOND = 1361.6084 ANGLE = 3737.7382 DIHED = 5382.8862 1-4 NB = 1784.8171 1-4 EEL = 24403.4996 VDWAALS = 52636.7784 EELEC = -485525.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 349197.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318026.7971 EKtot = 78126.0343 EPtot = -396152.8315 BOND = 1378.1690 ANGLE = 3644.1033 DIHED = 5367.0126 1-4 NB = 1811.3702 1-4 EEL = 24352.4161 VDWAALS = 52418.4791 EELEC = -485124.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 349198.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318025.1749 EKtot = 78084.4137 EPtot = -396109.5886 BOND = 1421.0348 ANGLE = 3748.0128 DIHED = 5343.6651 1-4 NB = 1771.9873 1-4 EEL = 24333.6916 VDWAALS = 52092.0059 EELEC = -484819.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 349199.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318027.2366 EKtot = 78191.6091 EPtot = -396218.8458 BOND = 1405.3320 ANGLE = 3604.1429 DIHED = 5402.7888 1-4 NB = 1766.6746 1-4 EEL = 24309.7018 VDWAALS = 52126.3625 EELEC = -484833.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 349200.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318028.1275 EKtot = 78135.3092 EPtot = -396163.4367 BOND = 1376.9068 ANGLE = 3659.9822 DIHED = 5356.4413 1-4 NB = 1809.9603 1-4 EEL = 24430.2643 VDWAALS = 52548.1761 EELEC = -485345.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 349201.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318027.9095 EKtot = 78274.9912 EPtot = -396302.9007 BOND = 1403.0632 ANGLE = 3699.0006 DIHED = 5380.1173 1-4 NB = 1795.1995 1-4 EEL = 24320.5879 VDWAALS = 52837.0312 EELEC = -485737.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 349202.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318026.8554 EKtot = 77995.0874 EPtot = -396021.9429 BOND = 1421.7918 ANGLE = 3640.7208 DIHED = 5401.1360 1-4 NB = 1790.6369 1-4 EEL = 24377.4570 VDWAALS = 52395.8156 EELEC = -485049.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 349203.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318026.4611 EKtot = 78158.1604 EPtot = -396184.6215 BOND = 1392.3512 ANGLE = 3736.8007 DIHED = 5420.6319 1-4 NB = 1789.3716 1-4 EEL = 24372.7563 VDWAALS = 52376.5534 EELEC = -485273.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 349204.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318027.7456 EKtot = 78348.4686 EPtot = -396376.2142 BOND = 1424.7841 ANGLE = 3582.1328 DIHED = 5378.7870 1-4 NB = 1803.8036 1-4 EEL = 24413.8732 VDWAALS = 52194.2321 EELEC = -485173.8270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 349205.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318027.3015 EKtot = 78190.2023 EPtot = -396217.5038 BOND = 1354.7543 ANGLE = 3709.2404 DIHED = 5385.2862 1-4 NB = 1772.8964 1-4 EEL = 24345.4769 VDWAALS = 51956.1205 EELEC = -484741.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 349206.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318026.7308 EKtot = 78272.6001 EPtot = -396299.3309 BOND = 1410.5001 ANGLE = 3717.0723 DIHED = 5403.4095 1-4 NB = 1762.7721 1-4 EEL = 24348.0525 VDWAALS = 52829.9048 EELEC = -485771.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 349207.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318026.0925 EKtot = 77988.1577 EPtot = -396014.2501 BOND = 1375.5778 ANGLE = 3755.5619 DIHED = 5377.0357 1-4 NB = 1808.7271 1-4 EEL = 24335.1459 VDWAALS = 52204.8563 EELEC = -484871.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 349208.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318026.8817 EKtot = 78186.0652 EPtot = -396212.9470 BOND = 1460.1433 ANGLE = 3749.8841 DIHED = 5365.2208 1-4 NB = 1798.6463 1-4 EEL = 24342.3213 VDWAALS = 52524.5492 EELEC = -485453.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 349209.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318027.0354 EKtot = 78073.5872 EPtot = -396100.6226 BOND = 1415.4004 ANGLE = 3678.4683 DIHED = 5415.8146 1-4 NB = 1788.7295 1-4 EEL = 24388.2074 VDWAALS = 52560.7685 EELEC = -485348.0112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 349210.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318026.3859 EKtot = 78042.2631 EPtot = -396068.6489 BOND = 1422.9528 ANGLE = 3701.2064 DIHED = 5388.5248 1-4 NB = 1788.5925 1-4 EEL = 24338.4374 VDWAALS = 52122.7890 EELEC = -484831.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 349211.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318028.3446 EKtot = 78248.3002 EPtot = -396276.6448 BOND = 1413.8909 ANGLE = 3734.4748 DIHED = 5365.5283 1-4 NB = 1805.5604 1-4 EEL = 24371.3791 VDWAALS = 51915.9912 EELEC = -484883.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 349212.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318027.3202 EKtot = 78072.5470 EPtot = -396099.8672 BOND = 1363.1685 ANGLE = 3680.1672 DIHED = 5365.0883 1-4 NB = 1794.2647 1-4 EEL = 24353.8803 VDWAALS = 52003.9068 EELEC = -484660.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 349213.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318027.1199 EKtot = 78284.0639 EPtot = -396311.1838 BOND = 1377.8989 ANGLE = 3755.9254 DIHED = 5383.9702 1-4 NB = 1776.6616 1-4 EEL = 24365.1619 VDWAALS = 52717.9612 EELEC = -485688.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 349214.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318025.9236 EKtot = 78086.7309 EPtot = -396112.6545 BOND = 1400.5309 ANGLE = 3716.2950 DIHED = 5429.8567 1-4 NB = 1791.7105 1-4 EEL = 24321.3432 VDWAALS = 52049.6261 EELEC = -484822.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 349215.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318026.9138 EKtot = 78108.1972 EPtot = -396135.1110 BOND = 1408.8921 ANGLE = 3659.2999 DIHED = 5414.6801 1-4 NB = 1817.2050 1-4 EEL = 24292.0802 VDWAALS = 52399.9135 EELEC = -485127.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 349216.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318026.5454 EKtot = 78324.8568 EPtot = -396351.4022 BOND = 1388.1186 ANGLE = 3693.9782 DIHED = 5404.6414 1-4 NB = 1763.0411 1-4 EEL = 24338.5321 VDWAALS = 52451.1872 EELEC = -485390.9009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 349217.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318025.9237 EKtot = 78025.7441 EPtot = -396051.6679 BOND = 1406.5282 ANGLE = 3692.6570 DIHED = 5382.6156 1-4 NB = 1784.6466 1-4 EEL = 24349.0380 VDWAALS = 52520.1327 EELEC = -485187.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 349218.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318026.9250 EKtot = 78020.5091 EPtot = -396047.4341 BOND = 1441.9465 ANGLE = 3702.0722 DIHED = 5412.4410 1-4 NB = 1810.4606 1-4 EEL = 24354.1489 VDWAALS = 52030.9093 EELEC = -484799.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 349219.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318028.6009 EKtot = 78108.5496 EPtot = -396137.1504 BOND = 1395.7993 ANGLE = 3675.7154 DIHED = 5385.9129 1-4 NB = 1799.1107 1-4 EEL = 24275.0153 VDWAALS = 52465.8215 EELEC = -485134.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 349220.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318027.1314 EKtot = 78139.2099 EPtot = -396166.3413 BOND = 1380.3881 ANGLE = 3713.2730 DIHED = 5434.5541 1-4 NB = 1799.4133 1-4 EEL = 24356.5009 VDWAALS = 52443.2928 EELEC = -485293.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 349221.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318026.9562 EKtot = 77785.3122 EPtot = -395812.2684 BOND = 1421.6359 ANGLE = 3686.9217 DIHED = 5389.1731 1-4 NB = 1794.9859 1-4 EEL = 24356.2340 VDWAALS = 52034.5548 EELEC = -484495.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 349222.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318024.6960 EKtot = 77917.6435 EPtot = -395942.3395 BOND = 1447.6378 ANGLE = 3692.7541 DIHED = 5375.7260 1-4 NB = 1807.3905 1-4 EEL = 24324.2831 VDWAALS = 52217.1825 EELEC = -484807.3134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 349223.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318026.3793 EKtot = 78153.8126 EPtot = -396180.1919 BOND = 1395.9056 ANGLE = 3677.8349 DIHED = 5433.1959 1-4 NB = 1802.6598 1-4 EEL = 24376.5534 VDWAALS = 52507.0863 EELEC = -485373.4277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3868E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 349224.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318026.4589 EKtot = 78012.0974 EPtot = -396038.5563 BOND = 1418.1611 ANGLE = 3706.6302 DIHED = 5430.5485 1-4 NB = 1793.1005 1-4 EEL = 24318.3797 VDWAALS = 52484.3517 EELEC = -485189.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 349225.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318025.7435 EKtot = 78263.3841 EPtot = -396289.1275 BOND = 1393.4063 ANGLE = 3667.2041 DIHED = 5397.1696 1-4 NB = 1825.9187 1-4 EEL = 24369.6274 VDWAALS = 52362.9909 EELEC = -485305.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 349226.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318025.4467 EKtot = 78107.7655 EPtot = -396133.2122 BOND = 1448.1255 ANGLE = 3730.4312 DIHED = 5423.5495 1-4 NB = 1770.1140 1-4 EEL = 24390.7186 VDWAALS = 52117.4004 EELEC = -485013.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 349227.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318027.4358 EKtot = 78187.8037 EPtot = -396215.2396 BOND = 1360.8331 ANGLE = 3699.9872 DIHED = 5390.3699 1-4 NB = 1797.3289 1-4 EEL = 24359.3168 VDWAALS = 52196.2426 EELEC = -485019.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 349228.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.2458 EKtot = 78092.0743 EPtot = -396119.3201 BOND = 1351.8151 ANGLE = 3748.9507 DIHED = 5390.9400 1-4 NB = 1831.6386 1-4 EEL = 24352.6435 VDWAALS = 52195.6427 EELEC = -484990.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 349229.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318025.5711 EKtot = 78053.0670 EPtot = -396078.6381 BOND = 1369.3207 ANGLE = 3756.6397 DIHED = 5429.7129 1-4 NB = 1814.3874 1-4 EEL = 24329.5246 VDWAALS = 52089.0101 EELEC = -484867.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 349230.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318026.7544 EKtot = 78209.8561 EPtot = -396236.6106 BOND = 1396.4486 ANGLE = 3720.3799 DIHED = 5438.7786 1-4 NB = 1796.1753 1-4 EEL = 24381.0530 VDWAALS = 52103.8281 EELEC = -485073.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 349231.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318027.0837 EKtot = 78338.8935 EPtot = -396365.9772 BOND = 1409.0088 ANGLE = 3680.2172 DIHED = 5384.0293 1-4 NB = 1766.4138 1-4 EEL = 24305.4581 VDWAALS = 52754.5137 EELEC = -485665.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 349232.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.3426 EKtot = 78157.2995 EPtot = -396183.6420 BOND = 1417.9527 ANGLE = 3729.3951 DIHED = 5389.7616 1-4 NB = 1759.9351 1-4 EEL = 24345.3422 VDWAALS = 52620.2997 EELEC = -485446.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 349233.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318027.3125 EKtot = 78203.5479 EPtot = -396230.8604 BOND = 1335.0091 ANGLE = 3711.4880 DIHED = 5406.0879 1-4 NB = 1824.7603 1-4 EEL = 24392.4293 VDWAALS = 52598.9056 EELEC = -485499.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 349234.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318026.4921 EKtot = 78001.6228 EPtot = -396028.1149 BOND = 1384.7126 ANGLE = 3745.5118 DIHED = 5393.1460 1-4 NB = 1790.3959 1-4 EEL = 24305.1144 VDWAALS = 52311.9768 EELEC = -484958.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 349235.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318026.0130 EKtot = 78315.3994 EPtot = -396341.4124 BOND = 1402.8068 ANGLE = 3770.1983 DIHED = 5389.7946 1-4 NB = 1788.9954 1-4 EEL = 24323.0684 VDWAALS = 52779.0167 EELEC = -485795.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 349236.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318027.0307 EKtot = 78201.9448 EPtot = -396228.9755 BOND = 1372.4810 ANGLE = 3736.5297 DIHED = 5397.9845 1-4 NB = 1781.2265 1-4 EEL = 24351.5843 VDWAALS = 52303.7706 EELEC = -485172.5520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 349237.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318026.9227 EKtot = 78064.6086 EPtot = -396091.5313 BOND = 1329.0851 ANGLE = 3645.2420 DIHED = 5383.6548 1-4 NB = 1799.9645 1-4 EEL = 24356.8307 VDWAALS = 52489.4225 EELEC = -485095.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 349238.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318026.0068 EKtot = 78350.8994 EPtot = -396376.9062 BOND = 1362.7103 ANGLE = 3657.6546 DIHED = 5411.0479 1-4 NB = 1796.1936 1-4 EEL = 24426.3338 VDWAALS = 52430.1336 EELEC = -485460.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 349239.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318026.5757 EKtot = 78042.6891 EPtot = -396069.2648 BOND = 1397.4886 ANGLE = 3677.8165 DIHED = 5393.2798 1-4 NB = 1766.8751 1-4 EEL = 24279.7537 VDWAALS = 52916.0134 EELEC = -485500.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 349240.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318026.8451 EKtot = 78272.0703 EPtot = -396298.9154 BOND = 1325.2972 ANGLE = 3718.5173 DIHED = 5362.5507 1-4 NB = 1800.4519 1-4 EEL = 24322.4725 VDWAALS = 52368.9106 EELEC = -485197.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 349241.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318025.4090 EKtot = 78063.9831 EPtot = -396089.3920 BOND = 1379.6165 ANGLE = 3670.3142 DIHED = 5394.0565 1-4 NB = 1799.0730 1-4 EEL = 24372.9571 VDWAALS = 52285.4425 EELEC = -484990.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 349242.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318025.3293 EKtot = 78065.7310 EPtot = -396091.0603 BOND = 1418.1948 ANGLE = 3653.1385 DIHED = 5391.6159 1-4 NB = 1768.0615 1-4 EEL = 24321.3612 VDWAALS = 52437.8871 EELEC = -485081.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 349243.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318025.8408 EKtot = 78254.7436 EPtot = -396280.5845 BOND = 1416.7544 ANGLE = 3733.2652 DIHED = 5409.2523 1-4 NB = 1776.6122 1-4 EEL = 24300.8468 VDWAALS = 53078.0939 EELEC = -485995.4093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 349244.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318024.3052 EKtot = 77905.8077 EPtot = -395930.1130 BOND = 1430.5878 ANGLE = 3706.9647 DIHED = 5374.0994 1-4 NB = 1791.8322 1-4 EEL = 24356.1462 VDWAALS = 52868.6082 EELEC = -485458.3515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 349245.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318024.3694 EKtot = 78068.9487 EPtot = -396093.3180 BOND = 1427.8605 ANGLE = 3804.2061 DIHED = 5390.1582 1-4 NB = 1778.4257 1-4 EEL = 24266.4779 VDWAALS = 52595.7191 EELEC = -485356.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 349246.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318024.4156 EKtot = 78246.3052 EPtot = -396270.7208 BOND = 1423.5203 ANGLE = 3772.7487 DIHED = 5367.0776 1-4 NB = 1790.3415 1-4 EEL = 24387.6274 VDWAALS = 52746.0502 EELEC = -485758.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 349247.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318026.0659 EKtot = 77992.8557 EPtot = -396018.9217 BOND = 1408.8217 ANGLE = 3632.2865 DIHED = 5449.6343 1-4 NB = 1795.7391 1-4 EEL = 24353.5165 VDWAALS = 51766.9175 EELEC = -484425.8371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 349248.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318026.8036 EKtot = 78514.5755 EPtot = -396541.3791 BOND = 1363.1569 ANGLE = 3714.4747 DIHED = 5408.6918 1-4 NB = 1767.0600 1-4 EEL = 24312.7434 VDWAALS = 52784.8896 EELEC = -485892.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 349249.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.5114 EKtot = 78157.0417 EPtot = -396183.5531 BOND = 1383.7938 ANGLE = 3688.7247 DIHED = 5410.1674 1-4 NB = 1766.3162 1-4 EEL = 24374.2937 VDWAALS = 51899.4376 EELEC = -484706.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 349250.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318026.9328 EKtot = 78121.5402 EPtot = -396148.4730 BOND = 1432.6967 ANGLE = 3663.4295 DIHED = 5416.7476 1-4 NB = 1810.3837 1-4 EEL = 24407.1676 VDWAALS = 52235.2118 EELEC = -485114.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 349251.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.6278 EKtot = 78135.4884 EPtot = -396163.1162 BOND = 1355.8915 ANGLE = 3771.0413 DIHED = 5435.5899 1-4 NB = 1806.1629 1-4 EEL = 24409.1929 VDWAALS = 52825.8120 EELEC = -485766.8067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 349252.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318027.6251 EKtot = 78258.3897 EPtot = -396286.0148 BOND = 1395.1594 ANGLE = 3727.9685 DIHED = 5429.2120 1-4 NB = 1821.6823 1-4 EEL = 24400.8612 VDWAALS = 52837.8214 EELEC = -485898.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 349253.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318025.6970 EKtot = 78335.3031 EPtot = -396361.0001 BOND = 1449.1716 ANGLE = 3687.4017 DIHED = 5393.9623 1-4 NB = 1806.6263 1-4 EEL = 24315.8483 VDWAALS = 52494.1670 EELEC = -485508.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 349254.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318023.9968 EKtot = 77895.7565 EPtot = -395919.7533 BOND = 1372.1242 ANGLE = 3849.0873 DIHED = 5405.7587 1-4 NB = 1780.6805 1-4 EEL = 24255.0335 VDWAALS = 52210.5304 EELEC = -484792.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 349255.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318028.1795 EKtot = 78223.9078 EPtot = -396252.0873 BOND = 1428.0601 ANGLE = 3678.3353 DIHED = 5462.8195 1-4 NB = 1794.4191 1-4 EEL = 24326.0614 VDWAALS = 52420.1150 EELEC = -485361.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 349256.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318026.8412 EKtot = 78283.4384 EPtot = -396310.2796 BOND = 1386.7035 ANGLE = 3730.8245 DIHED = 5459.0053 1-4 NB = 1800.1177 1-4 EEL = 24343.2275 VDWAALS = 51965.0733 EELEC = -484995.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 349257.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318025.9931 EKtot = 78140.3749 EPtot = -396166.3680 BOND = 1374.4007 ANGLE = 3689.1318 DIHED = 5392.4873 1-4 NB = 1801.3430 1-4 EEL = 24391.0419 VDWAALS = 52614.8132 EELEC = -485429.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 349258.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318024.9920 EKtot = 78110.2974 EPtot = -396135.2894 BOND = 1411.9404 ANGLE = 3704.5548 DIHED = 5396.9241 1-4 NB = 1778.0107 1-4 EEL = 24288.8846 VDWAALS = 52080.2646 EELEC = -484795.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 349259.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318026.6835 EKtot = 77839.8977 EPtot = -395866.5813 BOND = 1390.2041 ANGLE = 3759.1832 DIHED = 5388.9011 1-4 NB = 1813.9751 1-4 EEL = 24300.5838 VDWAALS = 51999.0845 EELEC = -484518.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 349260.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318027.5413 EKtot = 78443.4009 EPtot = -396470.9422 BOND = 1396.0872 ANGLE = 3703.6707 DIHED = 5360.1072 1-4 NB = 1817.9872 1-4 EEL = 24384.8420 VDWAALS = 52413.5524 EELEC = -485547.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 349261.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318024.8586 EKtot = 77957.2887 EPtot = -395982.1473 BOND = 1440.8245 ANGLE = 3635.5747 DIHED = 5386.3611 1-4 NB = 1808.0546 1-4 EEL = 24362.0146 VDWAALS = 52092.0881 EELEC = -484707.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 349262.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318026.8026 EKtot = 78313.9393 EPtot = -396340.7420 BOND = 1412.9701 ANGLE = 3643.8126 DIHED = 5413.1091 1-4 NB = 1799.6714 1-4 EEL = 24374.6216 VDWAALS = 52823.6198 EELEC = -485808.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 349263.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318027.3046 EKtot = 78278.6309 EPtot = -396305.9355 BOND = 1392.0215 ANGLE = 3612.7567 DIHED = 5378.0970 1-4 NB = 1819.3437 1-4 EEL = 24394.1260 VDWAALS = 52119.8493 EELEC = -485022.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 349264.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318027.5116 EKtot = 78295.6121 EPtot = -396323.1237 BOND = 1417.5739 ANGLE = 3673.4443 DIHED = 5393.9449 1-4 NB = 1774.4356 1-4 EEL = 24377.1492 VDWAALS = 52455.0152 EELEC = -485414.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 349265.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318026.1563 EKtot = 78262.2348 EPtot = -396288.3912 BOND = 1415.9656 ANGLE = 3616.4138 DIHED = 5427.0954 1-4 NB = 1782.7992 1-4 EEL = 24310.1997 VDWAALS = 52277.2583 EELEC = -485118.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 349266.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318026.2678 EKtot = 78056.8477 EPtot = -396083.1155 BOND = 1343.7131 ANGLE = 3699.7895 DIHED = 5410.3673 1-4 NB = 1794.1130 1-4 EEL = 24394.1487 VDWAALS = 52333.6236 EELEC = -485058.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 349267.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318025.7838 EKtot = 78181.3792 EPtot = -396207.1631 BOND = 1424.1612 ANGLE = 3714.1974 DIHED = 5367.4068 1-4 NB = 1810.2199 1-4 EEL = 24335.2071 VDWAALS = 52895.9875 EELEC = -485754.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 349268.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318025.8813 EKtot = 78203.7250 EPtot = -396229.6063 BOND = 1412.2047 ANGLE = 3656.9232 DIHED = 5407.3275 1-4 NB = 1760.1475 1-4 EEL = 24322.5635 VDWAALS = 52494.1353 EELEC = -485282.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 349269.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.0736 EKtot = 78194.3634 EPtot = -396221.4371 BOND = 1359.8003 ANGLE = 3647.6151 DIHED = 5356.5049 1-4 NB = 1819.5789 1-4 EEL = 24323.4119 VDWAALS = 52178.4306 EELEC = -484906.7788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 349270.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318026.6321 EKtot = 78058.7414 EPtot = -396085.3735 BOND = 1395.9898 ANGLE = 3683.3175 DIHED = 5358.5150 1-4 NB = 1804.2678 1-4 EEL = 24380.2928 VDWAALS = 52727.1469 EELEC = -485434.9035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 349271.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.4506 EKtot = 78250.1103 EPtot = -396277.5609 BOND = 1363.2820 ANGLE = 3684.6368 DIHED = 5414.7678 1-4 NB = 1801.6849 1-4 EEL = 24321.2177 VDWAALS = 51791.3490 EELEC = -484654.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 349272.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318027.7084 EKtot = 78154.7577 EPtot = -396182.4661 BOND = 1374.9591 ANGLE = 3697.6200 DIHED = 5399.1352 1-4 NB = 1775.6745 1-4 EEL = 24375.4578 VDWAALS = 52617.9201 EELEC = -485423.2328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 349273.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318025.9969 EKtot = 78326.6872 EPtot = -396352.6841 BOND = 1450.3628 ANGLE = 3650.5086 DIHED = 5402.1162 1-4 NB = 1744.9407 1-4 EEL = 24289.5271 VDWAALS = 52070.9399 EELEC = -484961.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 349274.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318026.5188 EKtot = 78392.2992 EPtot = -396418.8180 BOND = 1372.8520 ANGLE = 3674.6420 DIHED = 5379.3162 1-4 NB = 1792.0394 1-4 EEL = 24299.4886 VDWAALS = 53114.2808 EELEC = -486051.4370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 349275.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318026.0709 EKtot = 78143.0893 EPtot = -396169.1603 BOND = 1416.2539 ANGLE = 3650.5528 DIHED = 5365.0483 1-4 NB = 1772.5919 1-4 EEL = 24351.0072 VDWAALS = 52111.5576 EELEC = -484836.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 349276.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -318028.0085 EKtot = 78588.6366 EPtot = -396616.6451 BOND = 1385.2182 ANGLE = 3707.6282 DIHED = 5373.7564 1-4 NB = 1783.7369 1-4 EEL = 24340.8360 VDWAALS = 52639.1386 EELEC = -485846.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 349277.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318028.1762 EKtot = 78417.3643 EPtot = -396445.5406 BOND = 1429.7714 ANGLE = 3693.0632 DIHED = 5402.9829 1-4 NB = 1767.7541 1-4 EEL = 24323.7343 VDWAALS = 52397.7842 EELEC = -485460.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 349278.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318027.8597 EKtot = 78008.9891 EPtot = -396036.8488 BOND = 1367.5994 ANGLE = 3660.2300 DIHED = 5370.0105 1-4 NB = 1784.9998 1-4 EEL = 24312.5667 VDWAALS = 52435.9503 EELEC = -484968.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 349279.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318026.0711 EKtot = 77933.0389 EPtot = -395959.1099 BOND = 1382.1472 ANGLE = 3741.3857 DIHED = 5385.6566 1-4 NB = 1785.5498 1-4 EEL = 24292.5607 VDWAALS = 52066.0558 EELEC = -484612.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 349280.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318025.9794 EKtot = 78314.4225 EPtot = -396340.4019 BOND = 1399.0791 ANGLE = 3748.4167 DIHED = 5372.3350 1-4 NB = 1793.7753 1-4 EEL = 24306.4364 VDWAALS = 51904.1985 EELEC = -484864.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 349281.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318027.0574 EKtot = 78003.1188 EPtot = -396030.1763 BOND = 1369.9686 ANGLE = 3631.3887 DIHED = 5380.5524 1-4 NB = 1816.2116 1-4 EEL = 24348.5049 VDWAALS = 52575.7457 EELEC = -485152.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 349282.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318025.8815 EKtot = 77965.8858 EPtot = -395991.7674 BOND = 1391.6509 ANGLE = 3697.0756 DIHED = 5383.8646 1-4 NB = 1796.5147 1-4 EEL = 24339.5257 VDWAALS = 52139.8505 EELEC = -484740.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 349283.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318026.1039 EKtot = 78035.2675 EPtot = -396061.3715 BOND = 1396.0829 ANGLE = 3695.7070 DIHED = 5394.2293 1-4 NB = 1803.5382 1-4 EEL = 24363.0820 VDWAALS = 52000.7805 EELEC = -484714.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 349284.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318027.2034 EKtot = 78203.9384 EPtot = -396231.1418 BOND = 1354.8658 ANGLE = 3673.6076 DIHED = 5373.0490 1-4 NB = 1789.1022 1-4 EEL = 24300.3147 VDWAALS = 52382.8083 EELEC = -485104.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 349285.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318026.4348 EKtot = 78510.0859 EPtot = -396536.5208 BOND = 1341.0255 ANGLE = 3697.9593 DIHED = 5394.9338 1-4 NB = 1796.7576 1-4 EEL = 24353.3174 VDWAALS = 52206.7942 EELEC = -485327.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 349286.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318025.4633 EKtot = 78135.2843 EPtot = -396160.7476 BOND = 1396.1488 ANGLE = 3613.0583 DIHED = 5405.6482 1-4 NB = 1787.2876 1-4 EEL = 24338.6724 VDWAALS = 53169.3013 EELEC = -485870.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 349287.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318024.8846 EKtot = 78096.0167 EPtot = -396120.9013 BOND = 1371.5538 ANGLE = 3708.4787 DIHED = 5394.1448 1-4 NB = 1801.5674 1-4 EEL = 24413.2078 VDWAALS = 52477.4556 EELEC = -485287.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 349288.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318026.3456 EKtot = 78264.6592 EPtot = -396291.0048 BOND = 1373.4555 ANGLE = 3703.8384 DIHED = 5380.1506 1-4 NB = 1788.2038 1-4 EEL = 24329.9303 VDWAALS = 52255.1827 EELEC = -485121.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 349289.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318026.2676 EKtot = 78283.1468 EPtot = -396309.4143 BOND = 1390.6238 ANGLE = 3646.7210 DIHED = 5353.2802 1-4 NB = 1825.2306 1-4 EEL = 24337.4690 VDWAALS = 52478.2306 EELEC = -485340.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 349290.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318027.8861 EKtot = 78005.8191 EPtot = -396033.7052 BOND = 1437.2638 ANGLE = 3728.1645 DIHED = 5387.1624 1-4 NB = 1782.6268 1-4 EEL = 24358.6245 VDWAALS = 52773.5296 EELEC = -485501.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 349291.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318026.4556 EKtot = 77944.2242 EPtot = -395970.6798 BOND = 1389.4625 ANGLE = 3706.0489 DIHED = 5429.5001 1-4 NB = 1826.4022 1-4 EEL = 24345.3960 VDWAALS = 52413.9908 EELEC = -485081.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 349292.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318025.5425 EKtot = 78071.0072 EPtot = -396096.5497 BOND = 1406.2966 ANGLE = 3754.6433 DIHED = 5391.9750 1-4 NB = 1801.5797 1-4 EEL = 24361.9927 VDWAALS = 52183.4631 EELEC = -484996.5002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 349293.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318026.6892 EKtot = 78346.3757 EPtot = -396373.0649 BOND = 1385.5193 ANGLE = 3630.9933 DIHED = 5422.3130 1-4 NB = 1771.7469 1-4 EEL = 24356.4606 VDWAALS = 51945.2331 EELEC = -484885.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 349294.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318026.6244 EKtot = 77908.0547 EPtot = -395934.6791 BOND = 1411.9672 ANGLE = 3709.4745 DIHED = 5422.7440 1-4 NB = 1792.1470 1-4 EEL = 24322.3941 VDWAALS = 52290.6468 EELEC = -484884.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 349295.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318027.7698 EKtot = 78187.6966 EPtot = -396215.4664 BOND = 1376.1074 ANGLE = 3633.6705 DIHED = 5428.2837 1-4 NB = 1802.5756 1-4 EEL = 24393.5774 VDWAALS = 52065.6933 EELEC = -484915.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 349296.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318026.4356 EKtot = 77991.7021 EPtot = -396018.1377 BOND = 1402.4303 ANGLE = 3708.7370 DIHED = 5384.3025 1-4 NB = 1821.6081 1-4 EEL = 24377.1492 VDWAALS = 52702.9978 EELEC = -485415.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 349297.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318025.9150 EKtot = 78139.9782 EPtot = -396165.8932 BOND = 1442.4460 ANGLE = 3626.1548 DIHED = 5425.2559 1-4 NB = 1773.9772 1-4 EEL = 24366.0519 VDWAALS = 51912.2069 EELEC = -484711.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 349298.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318025.8475 EKtot = 78154.9602 EPtot = -396180.8077 BOND = 1392.1156 ANGLE = 3684.8213 DIHED = 5472.7476 1-4 NB = 1817.8602 1-4 EEL = 24386.7186 VDWAALS = 51890.1672 EELEC = -484825.2383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 349299.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.6954 EKtot = 78274.9629 EPtot = -396301.6583 BOND = 1416.9427 ANGLE = 3648.6170 DIHED = 5449.9314 1-4 NB = 1766.7622 1-4 EEL = 24378.9739 VDWAALS = 52250.9535 EELEC = -485213.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 349300.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318027.6097 EKtot = 78038.9514 EPtot = -396066.5611 BOND = 1417.8602 ANGLE = 3675.5184 DIHED = 5450.6208 1-4 NB = 1819.7996 1-4 EEL = 24285.2516 VDWAALS = 51867.5369 EELEC = -484583.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 349301.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318026.6900 EKtot = 78039.1462 EPtot = -396065.8362 BOND = 1422.9172 ANGLE = 3676.7388 DIHED = 5383.9715 1-4 NB = 1812.6867 1-4 EEL = 24370.2450 VDWAALS = 52913.6241 EELEC = -485646.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 349302.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318026.0185 EKtot = 78342.3862 EPtot = -396368.4047 BOND = 1435.7365 ANGLE = 3734.5294 DIHED = 5391.5255 1-4 NB = 1786.4924 1-4 EEL = 24364.5362 VDWAALS = 52575.7165 EELEC = -485656.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 349303.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318024.5357 EKtot = 78055.1842 EPtot = -396079.7199 BOND = 1455.8673 ANGLE = 3811.1245 DIHED = 5348.1774 1-4 NB = 1798.2843 1-4 EEL = 24337.8873 VDWAALS = 52661.3056 EELEC = -485492.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 349304.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318027.5309 EKtot = 78407.9552 EPtot = -396435.4861 BOND = 1395.2838 ANGLE = 3631.4999 DIHED = 5391.0697 1-4 NB = 1788.3496 1-4 EEL = 24355.2977 VDWAALS = 52240.9202 EELEC = -485237.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 349305.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318027.7541 EKtot = 77948.0904 EPtot = -395975.8445 BOND = 1390.4482 ANGLE = 3744.4864 DIHED = 5419.0737 1-4 NB = 1827.5519 1-4 EEL = 24373.2938 VDWAALS = 52341.0520 EELEC = -485071.7505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 349306.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318024.9367 EKtot = 77876.9577 EPtot = -395901.8943 BOND = 1407.5357 ANGLE = 3710.0682 DIHED = 5406.9126 1-4 NB = 1811.8738 1-4 EEL = 24419.0833 VDWAALS = 52428.7468 EELEC = -485086.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 349307.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318027.4780 EKtot = 78096.7119 EPtot = -396124.1899 BOND = 1373.0203 ANGLE = 3667.4932 DIHED = 5400.1149 1-4 NB = 1796.2136 1-4 EEL = 24357.4098 VDWAALS = 52823.2167 EELEC = -485541.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 349308.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318026.5333 EKtot = 78254.3611 EPtot = -396280.8944 BOND = 1403.2814 ANGLE = 3700.4780 DIHED = 5431.1568 1-4 NB = 1814.7897 1-4 EEL = 24328.9912 VDWAALS = 52047.3500 EELEC = -485006.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 349309.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318027.0933 EKtot = 78374.2964 EPtot = -396401.3897 BOND = 1456.6949 ANGLE = 3715.7130 DIHED = 5353.7947 1-4 NB = 1795.8672 1-4 EEL = 24362.3933 VDWAALS = 51495.3434 EELEC = -484581.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 349310.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318025.9058 EKtot = 78370.6966 EPtot = -396396.6024 BOND = 1355.5203 ANGLE = 3782.3591 DIHED = 5403.3632 1-4 NB = 1840.9837 1-4 EEL = 24378.9901 VDWAALS = 53045.2089 EELEC = -486203.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 349311.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318026.4582 EKtot = 78170.2057 EPtot = -396196.6639 BOND = 1455.0649 ANGLE = 3672.6506 DIHED = 5423.8700 1-4 NB = 1788.9075 1-4 EEL = 24323.3399 VDWAALS = 52367.9521 EELEC = -485228.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 349312.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318026.2602 EKtot = 78120.3036 EPtot = -396146.5638 BOND = 1415.7586 ANGLE = 3684.2755 DIHED = 5405.2569 1-4 NB = 1816.4814 1-4 EEL = 24356.1275 VDWAALS = 52636.3772 EELEC = -485460.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 349313.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318027.5371 EKtot = 77908.0857 EPtot = -395935.6229 BOND = 1418.7622 ANGLE = 3718.9840 DIHED = 5392.5869 1-4 NB = 1821.6492 1-4 EEL = 24336.1024 VDWAALS = 52260.0306 EELEC = -484883.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 349314.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318024.9688 EKtot = 77905.6590 EPtot = -395930.6278 BOND = 1357.8118 ANGLE = 3759.7696 DIHED = 5425.4814 1-4 NB = 1791.5303 1-4 EEL = 24338.5187 VDWAALS = 52269.8632 EELEC = -484873.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 349315.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318027.9493 EKtot = 78355.7333 EPtot = -396383.6826 BOND = 1405.7384 ANGLE = 3678.9622 DIHED = 5419.1844 1-4 NB = 1793.9449 1-4 EEL = 24379.5137 VDWAALS = 52196.9406 EELEC = -485257.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 349316.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318027.0569 EKtot = 78556.1740 EPtot = -396583.2309 BOND = 1403.5700 ANGLE = 3711.6856 DIHED = 5435.6823 1-4 NB = 1777.2848 1-4 EEL = 24375.3464 VDWAALS = 52341.3204 EELEC = -485628.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 349317.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.8869 EKtot = 78066.5533 EPtot = -396095.4402 BOND = 1331.7934 ANGLE = 3792.3903 DIHED = 5407.2770 1-4 NB = 1803.1286 1-4 EEL = 24321.8431 VDWAALS = 52964.8458 EELEC = -485716.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 349318.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318025.9265 EKtot = 78157.5721 EPtot = -396183.4986 BOND = 1414.2620 ANGLE = 3771.1802 DIHED = 5385.6417 1-4 NB = 1811.7389 1-4 EEL = 24331.3961 VDWAALS = 51619.2751 EELEC = -484516.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 349319.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.6434 EKtot = 78234.9155 EPtot = -396261.5589 BOND = 1402.7394 ANGLE = 3662.3791 DIHED = 5390.8251 1-4 NB = 1801.3130 1-4 EEL = 24363.3792 VDWAALS = 52281.6853 EELEC = -485163.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 349320.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318026.4210 EKtot = 78456.9253 EPtot = -396483.3463 BOND = 1419.3693 ANGLE = 3738.1523 DIHED = 5403.2683 1-4 NB = 1803.3746 1-4 EEL = 24337.7030 VDWAALS = 52601.0997 EELEC = -485786.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 349321.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318026.9769 EKtot = 78230.1300 EPtot = -396257.1069 BOND = 1432.8104 ANGLE = 3680.4635 DIHED = 5401.7840 1-4 NB = 1802.1141 1-4 EEL = 24361.6899 VDWAALS = 52545.0085 EELEC = -485480.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 349322.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318027.6604 EKtot = 78168.3813 EPtot = -396196.0417 BOND = 1409.8231 ANGLE = 3767.5031 DIHED = 5413.1112 1-4 NB = 1799.3741 1-4 EEL = 24325.1583 VDWAALS = 52527.1383 EELEC = -485438.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 349323.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318025.8237 EKtot = 77922.6759 EPtot = -395948.4996 BOND = 1404.0371 ANGLE = 3785.5759 DIHED = 5435.1569 1-4 NB = 1791.2242 1-4 EEL = 24334.5777 VDWAALS = 51436.1148 EELEC = -484135.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 349324.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318025.0138 EKtot = 77967.0715 EPtot = -395992.0853 BOND = 1398.8050 ANGLE = 3750.1469 DIHED = 5433.0240 1-4 NB = 1787.4784 1-4 EEL = 24329.6817 VDWAALS = 52279.8448 EELEC = -484971.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 349325.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318026.3142 EKtot = 78365.2565 EPtot = -396391.5707 BOND = 1406.2886 ANGLE = 3781.5730 DIHED = 5399.7479 1-4 NB = 1790.2481 1-4 EEL = 24232.9186 VDWAALS = 52368.3545 EELEC = -485370.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 349326.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318027.0720 EKtot = 78283.2402 EPtot = -396310.3121 BOND = 1378.6544 ANGLE = 3684.0051 DIHED = 5360.1849 1-4 NB = 1806.8087 1-4 EEL = 24405.9230 VDWAALS = 51932.5614 EELEC = -484878.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 349327.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318026.8425 EKtot = 78091.7942 EPtot = -396118.6366 BOND = 1407.8850 ANGLE = 3732.7311 DIHED = 5401.6250 1-4 NB = 1754.1840 1-4 EEL = 24356.4087 VDWAALS = 53115.7341 EELEC = -485887.2047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 349328.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318026.1252 EKtot = 78210.3292 EPtot = -396236.4544 BOND = 1374.5228 ANGLE = 3753.8201 DIHED = 5410.5379 1-4 NB = 1757.4155 1-4 EEL = 24294.0247 VDWAALS = 52698.1043 EELEC = -485524.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 349329.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318027.4255 EKtot = 78089.2726 EPtot = -396116.6981 BOND = 1355.3316 ANGLE = 3689.3755 DIHED = 5393.6409 1-4 NB = 1802.4453 1-4 EEL = 24322.1253 VDWAALS = 52260.5377 EELEC = -484940.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 349330.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318026.5382 EKtot = 77742.9375 EPtot = -395769.4757 BOND = 1399.6518 ANGLE = 3635.3867 DIHED = 5401.3761 1-4 NB = 1816.6928 1-4 EEL = 24399.5001 VDWAALS = 52162.7249 EELEC = -484584.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 349331.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318026.7998 EKtot = 77810.2233 EPtot = -395837.0230 BOND = 1387.4279 ANGLE = 3687.2370 DIHED = 5389.2401 1-4 NB = 1824.0648 1-4 EEL = 24417.7771 VDWAALS = 52051.4452 EELEC = -484594.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 349332.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318025.1721 EKtot = 78023.4428 EPtot = -396048.6149 BOND = 1361.1346 ANGLE = 3704.5463 DIHED = 5403.4041 1-4 NB = 1785.6478 1-4 EEL = 24333.5022 VDWAALS = 52620.0840 EELEC = -485256.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 349333.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318025.9029 EKtot = 78003.9759 EPtot = -396029.8789 BOND = 1366.3546 ANGLE = 3684.3227 DIHED = 5376.7894 1-4 NB = 1825.6771 1-4 EEL = 24329.1690 VDWAALS = 51622.3681 EELEC = -484234.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 349334.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318025.6042 EKtot = 78065.6297 EPtot = -396091.2339 BOND = 1381.9058 ANGLE = 3758.2454 DIHED = 5399.9972 1-4 NB = 1788.5138 1-4 EEL = 24350.7259 VDWAALS = 52256.5525 EELEC = -485027.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 349335.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318024.7345 EKtot = 78183.1979 EPtot = -396207.9324 BOND = 1381.4522 ANGLE = 3699.4421 DIHED = 5426.4734 1-4 NB = 1825.6158 1-4 EEL = 24368.5092 VDWAALS = 52416.0471 EELEC = -485325.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 349336.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318025.7125 EKtot = 78132.9957 EPtot = -396158.7082 BOND = 1379.2896 ANGLE = 3810.1804 DIHED = 5404.4966 1-4 NB = 1777.4409 1-4 EEL = 24336.9014 VDWAALS = 52877.4997 EELEC = -485744.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 349337.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318025.9030 EKtot = 78053.6113 EPtot = -396079.5143 BOND = 1473.1065 ANGLE = 3676.6207 DIHED = 5439.2015 1-4 NB = 1785.2138 1-4 EEL = 24344.3623 VDWAALS = 52090.3396 EELEC = -484888.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 349338.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318024.1734 EKtot = 77971.6040 EPtot = -395995.7774 BOND = 1407.4615 ANGLE = 3735.6049 DIHED = 5399.0140 1-4 NB = 1804.6604 1-4 EEL = 24343.3284 VDWAALS = 53049.0883 EELEC = -485734.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 349339.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318025.8504 EKtot = 78036.1543 EPtot = -396062.0047 BOND = 1398.3107 ANGLE = 3727.7339 DIHED = 5376.1565 1-4 NB = 1771.8541 1-4 EEL = 24251.3024 VDWAALS = 51938.6271 EELEC = -484525.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 349340.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318026.0286 EKtot = 77940.6588 EPtot = -395966.6874 BOND = 1381.0076 ANGLE = 3626.1179 DIHED = 5390.7707 1-4 NB = 1801.2478 1-4 EEL = 24345.8172 VDWAALS = 52242.7202 EELEC = -484754.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 349341.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318025.4722 EKtot = 78030.1250 EPtot = -396055.5971 BOND = 1357.8649 ANGLE = 3696.5308 DIHED = 5368.0592 1-4 NB = 1810.8216 1-4 EEL = 24349.0272 VDWAALS = 52373.1629 EELEC = -485011.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 349342.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318028.1490 EKtot = 78405.3765 EPtot = -396433.5256 BOND = 1409.5442 ANGLE = 3672.2791 DIHED = 5361.9945 1-4 NB = 1817.0762 1-4 EEL = 24409.2055 VDWAALS = 52724.8003 EELEC = -485828.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 349343.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.1179 EKtot = 78110.7078 EPtot = -396137.8257 BOND = 1380.1036 ANGLE = 3769.8881 DIHED = 5400.0109 1-4 NB = 1775.3443 1-4 EEL = 24253.6535 VDWAALS = 52116.8207 EELEC = -484833.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 349344.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318025.1540 EKtot = 78134.3805 EPtot = -396159.5345 BOND = 1371.1749 ANGLE = 3625.2675 DIHED = 5415.8665 1-4 NB = 1763.8948 1-4 EEL = 24283.4883 VDWAALS = 52349.2262 EELEC = -484968.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 349345.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318026.1565 EKtot = 78080.9218 EPtot = -396107.0783 BOND = 1376.1149 ANGLE = 3629.5877 DIHED = 5412.9245 1-4 NB = 1792.7027 1-4 EEL = 24313.3281 VDWAALS = 53009.2038 EELEC = -485640.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 349346.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318027.2428 EKtot = 78153.3099 EPtot = -396180.5527 BOND = 1373.3889 ANGLE = 3714.0604 DIHED = 5377.1406 1-4 NB = 1815.8357 1-4 EEL = 24412.4693 VDWAALS = 52277.6864 EELEC = -485151.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 349347.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318025.4443 EKtot = 78078.9713 EPtot = -396104.4156 BOND = 1408.8670 ANGLE = 3757.8895 DIHED = 5408.1772 1-4 NB = 1769.8223 1-4 EEL = 24301.5615 VDWAALS = 52413.2175 EELEC = -485163.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 349348.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318027.9711 EKtot = 78257.5629 EPtot = -396285.5339 BOND = 1384.1734 ANGLE = 3721.6496 DIHED = 5365.3195 1-4 NB = 1789.9153 1-4 EEL = 24276.3537 VDWAALS = 52267.4089 EELEC = -485090.3543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 349349.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318026.7728 EKtot = 77884.9635 EPtot = -395911.7363 BOND = 1379.7410 ANGLE = 3661.8788 DIHED = 5421.3806 1-4 NB = 1760.2882 1-4 EEL = 24368.3449 VDWAALS = 52510.6477 EELEC = -485014.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 349350.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318026.3784 EKtot = 78251.8007 EPtot = -396278.1791 BOND = 1384.0058 ANGLE = 3744.4001 DIHED = 5425.3401 1-4 NB = 1785.1983 1-4 EEL = 24373.3413 VDWAALS = 52661.5373 EELEC = -485652.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 349351.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318027.4694 EKtot = 78161.5137 EPtot = -396188.9831 BOND = 1407.2171 ANGLE = 3738.1327 DIHED = 5403.5428 1-4 NB = 1816.9425 1-4 EEL = 24439.7617 VDWAALS = 52406.5418 EELEC = -485401.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 349352.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318026.8060 EKtot = 78048.1971 EPtot = -396075.0031 BOND = 1428.2024 ANGLE = 3669.1150 DIHED = 5392.2114 1-4 NB = 1815.1620 1-4 EEL = 24332.4098 VDWAALS = 52365.3105 EELEC = -485077.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 349353.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318025.5595 EKtot = 77957.6763 EPtot = -395983.2358 BOND = 1445.6781 ANGLE = 3796.0093 DIHED = 5405.2528 1-4 NB = 1771.4184 1-4 EEL = 24360.0334 VDWAALS = 52667.9872 EELEC = -485429.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 349354.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318025.5373 EKtot = 77741.1902 EPtot = -395766.7275 BOND = 1448.0510 ANGLE = 3668.7038 DIHED = 5431.2579 1-4 NB = 1771.1551 1-4 EEL = 24280.0487 VDWAALS = 52302.0812 EELEC = -484668.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 349355.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318026.8042 EKtot = 78428.9353 EPtot = -396455.7395 BOND = 1400.5082 ANGLE = 3723.7871 DIHED = 5418.0309 1-4 NB = 1781.6660 1-4 EEL = 24378.8653 VDWAALS = 52468.9551 EELEC = -485627.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 349356.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318026.6490 EKtot = 78291.7202 EPtot = -396318.3692 BOND = 1379.2747 ANGLE = 3738.0580 DIHED = 5421.8078 1-4 NB = 1771.8679 1-4 EEL = 24378.9128 VDWAALS = 52954.2641 EELEC = -485962.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 349357.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318026.2911 EKtot = 78228.0440 EPtot = -396254.3352 BOND = 1343.9888 ANGLE = 3809.0530 DIHED = 5375.4660 1-4 NB = 1786.8322 1-4 EEL = 24328.8483 VDWAALS = 52915.4751 EELEC = -485813.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 349358.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318026.0801 EKtot = 78084.8092 EPtot = -396110.8893 BOND = 1417.5522 ANGLE = 3656.0567 DIHED = 5406.8679 1-4 NB = 1797.8021 1-4 EEL = 24338.2875 VDWAALS = 52427.5361 EELEC = -485154.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 349359.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318025.0368 EKtot = 78356.9686 EPtot = -396382.0054 BOND = 1403.5737 ANGLE = 3712.7855 DIHED = 5382.1880 1-4 NB = 1796.9736 1-4 EEL = 24346.3277 VDWAALS = 52708.7093 EELEC = -485732.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 349360.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318026.5512 EKtot = 78056.3228 EPtot = -396082.8740 BOND = 1383.1338 ANGLE = 3701.9927 DIHED = 5410.8358 1-4 NB = 1810.7615 1-4 EEL = 24381.8691 VDWAALS = 52208.8183 EELEC = -484980.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 349361.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318027.3485 EKtot = 78297.0799 EPtot = -396324.4284 BOND = 1411.5766 ANGLE = 3627.7538 DIHED = 5405.4070 1-4 NB = 1818.9797 1-4 EEL = 24338.2784 VDWAALS = 52273.2189 EELEC = -485199.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 349362.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318026.2073 EKtot = 78012.6728 EPtot = -396038.8801 BOND = 1408.2035 ANGLE = 3684.0732 DIHED = 5429.6822 1-4 NB = 1765.9288 1-4 EEL = 24296.1727 VDWAALS = 52079.1949 EELEC = -484702.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 349363.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318026.8721 EKtot = 78144.2524 EPtot = -396171.1245 BOND = 1406.1667 ANGLE = 3669.8597 DIHED = 5399.3426 1-4 NB = 1790.4044 1-4 EEL = 24367.6870 VDWAALS = 52592.6050 EELEC = -485397.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 349364.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318026.7865 EKtot = 78203.1833 EPtot = -396229.9697 BOND = 1393.8615 ANGLE = 3587.8031 DIHED = 5360.9102 1-4 NB = 1806.8073 1-4 EEL = 24388.1581 VDWAALS = 52523.8309 EELEC = -485291.3407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 349365.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318025.3175 EKtot = 78321.9244 EPtot = -396347.2418 BOND = 1372.3451 ANGLE = 3715.2117 DIHED = 5400.8090 1-4 NB = 1731.4701 1-4 EEL = 24322.4279 VDWAALS = 52717.3789 EELEC = -485606.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 349366.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318026.8941 EKtot = 77721.9098 EPtot = -395748.8039 BOND = 1361.4533 ANGLE = 3772.4091 DIHED = 5419.3407 1-4 NB = 1834.8995 1-4 EEL = 24373.5906 VDWAALS = 52707.6054 EELEC = -485218.1025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 349367.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318027.6138 EKtot = 78303.5644 EPtot = -396331.1782 BOND = 1365.6965 ANGLE = 3673.6588 DIHED = 5428.5276 1-4 NB = 1781.3727 1-4 EEL = 24372.5604 VDWAALS = 51959.2354 EELEC = -484912.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 349368.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318026.2206 EKtot = 78191.8480 EPtot = -396218.0686 BOND = 1390.1676 ANGLE = 3705.8436 DIHED = 5398.2586 1-4 NB = 1783.1831 1-4 EEL = 24423.2347 VDWAALS = 52274.9948 EELEC = -485193.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 349369.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318027.3952 EKtot = 78253.5227 EPtot = -396280.9179 BOND = 1320.3133 ANGLE = 3747.2944 DIHED = 5367.4287 1-4 NB = 1813.3007 1-4 EEL = 24410.5063 VDWAALS = 53164.6302 EELEC = -486104.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 349370.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318026.1804 EKtot = 77828.6372 EPtot = -395854.8176 BOND = 1358.6426 ANGLE = 3769.7239 DIHED = 5410.4362 1-4 NB = 1803.6852 1-4 EEL = 24352.5937 VDWAALS = 52158.8393 EELEC = -484708.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 349371.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.3025 EKtot = 78212.4252 EPtot = -396238.7277 BOND = 1419.9707 ANGLE = 3692.4569 DIHED = 5410.0095 1-4 NB = 1768.0187 1-4 EEL = 24353.6891 VDWAALS = 52504.4652 EELEC = -485387.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 349372.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318027.1285 EKtot = 78118.9377 EPtot = -396146.0661 BOND = 1418.8997 ANGLE = 3758.2334 DIHED = 5372.1554 1-4 NB = 1777.1304 1-4 EEL = 24331.6158 VDWAALS = 52133.5939 EELEC = -484937.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 349373.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318027.9694 EKtot = 78155.7792 EPtot = -396183.7486 BOND = 1358.8705 ANGLE = 3699.1355 DIHED = 5377.2657 1-4 NB = 1792.0119 1-4 EEL = 24388.0043 VDWAALS = 52987.0029 EELEC = -485786.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 349374.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318026.5967 EKtot = 78107.9483 EPtot = -396134.5450 BOND = 1420.2227 ANGLE = 3698.2428 DIHED = 5383.2160 1-4 NB = 1783.4341 1-4 EEL = 24379.1570 VDWAALS = 53037.7096 EELEC = -485836.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 349375.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318026.6269 EKtot = 77817.4737 EPtot = -395844.1006 BOND = 1380.6209 ANGLE = 3720.7175 DIHED = 5379.2075 1-4 NB = 1793.6703 1-4 EEL = 24373.5183 VDWAALS = 52052.6582 EELEC = -484544.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 349376.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318028.4458 EKtot = 78123.0176 EPtot = -396151.4634 BOND = 1356.6577 ANGLE = 3693.7946 DIHED = 5334.4040 1-4 NB = 1794.5345 1-4 EEL = 24290.5341 VDWAALS = 52664.3345 EELEC = -485285.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 349377.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318027.2924 EKtot = 78329.5167 EPtot = -396356.8091 BOND = 1347.5145 ANGLE = 3725.8625 DIHED = 5399.9743 1-4 NB = 1796.1988 1-4 EEL = 24341.8578 VDWAALS = 52274.7059 EELEC = -485242.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 349378.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318026.4388 EKtot = 78418.1994 EPtot = -396444.6381 BOND = 1401.8597 ANGLE = 3746.8578 DIHED = 5375.7015 1-4 NB = 1789.4479 1-4 EEL = 24335.0446 VDWAALS = 52324.1402 EELEC = -485417.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 349379.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318028.2237 EKtot = 78221.7974 EPtot = -396250.0211 BOND = 1388.5361 ANGLE = 3650.4821 DIHED = 5347.3621 1-4 NB = 1785.4483 1-4 EEL = 24351.9707 VDWAALS = 52393.5853 EELEC = -485167.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 349380.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318026.6523 EKtot = 77830.7201 EPtot = -395857.3724 BOND = 1388.8889 ANGLE = 3660.5539 DIHED = 5372.8248 1-4 NB = 1781.3415 1-4 EEL = 24358.8881 VDWAALS = 52018.4785 EELEC = -484438.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 349381.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318026.2137 EKtot = 78054.2762 EPtot = -396080.4899 BOND = 1383.1477 ANGLE = 3624.4460 DIHED = 5419.4811 1-4 NB = 1798.6244 1-4 EEL = 24395.1069 VDWAALS = 52198.8010 EELEC = -484900.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 349382.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318026.6379 EKtot = 78052.3493 EPtot = -396078.9872 BOND = 1391.5034 ANGLE = 3678.1107 DIHED = 5366.4112 1-4 NB = 1788.6699 1-4 EEL = 24298.2998 VDWAALS = 52471.4841 EELEC = -485073.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 349383.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318025.5879 EKtot = 78267.0277 EPtot = -396292.6156 BOND = 1426.8468 ANGLE = 3652.2303 DIHED = 5373.2341 1-4 NB = 1773.6529 1-4 EEL = 24293.7462 VDWAALS = 52325.2783 EELEC = -485137.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 349384.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318025.3793 EKtot = 78257.0232 EPtot = -396282.4025 BOND = 1402.6541 ANGLE = 3604.9760 DIHED = 5332.8897 1-4 NB = 1801.5508 1-4 EEL = 24402.0147 VDWAALS = 52003.9155 EELEC = -484830.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 349385.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318026.2451 EKtot = 78017.2338 EPtot = -396043.4789 BOND = 1364.7995 ANGLE = 3677.0628 DIHED = 5396.3295 1-4 NB = 1775.3114 1-4 EEL = 24414.9892 VDWAALS = 52160.1600 EELEC = -484832.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 349386.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318026.6043 EKtot = 77976.3837 EPtot = -396002.9880 BOND = 1309.2770 ANGLE = 3716.8172 DIHED = 5386.9435 1-4 NB = 1791.9039 1-4 EEL = 24346.1389 VDWAALS = 52505.2182 EELEC = -485059.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 349387.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318026.0923 EKtot = 78306.8897 EPtot = -396332.9819 BOND = 1366.2155 ANGLE = 3737.9409 DIHED = 5393.6211 1-4 NB = 1776.8380 1-4 EEL = 24405.9069 VDWAALS = 52703.4161 EELEC = -485716.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 349388.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318024.7908 EKtot = 78266.2956 EPtot = -396291.0864 BOND = 1376.7176 ANGLE = 3688.1865 DIHED = 5453.5693 1-4 NB = 1825.1540 1-4 EEL = 24452.2550 VDWAALS = 52370.8526 EELEC = -485457.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 349389.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318025.2667 EKtot = 78164.3477 EPtot = -396189.6144 BOND = 1373.8361 ANGLE = 3746.6795 DIHED = 5392.9650 1-4 NB = 1791.8821 1-4 EEL = 24324.4256 VDWAALS = 52486.8563 EELEC = -485306.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 349390.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.3632 EKtot = 78275.6781 EPtot = -396302.0413 BOND = 1365.9560 ANGLE = 3733.8475 DIHED = 5385.9124 1-4 NB = 1784.1134 1-4 EEL = 24351.2116 VDWAALS = 52060.2328 EELEC = -484983.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 349391.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318025.9731 EKtot = 78074.1273 EPtot = -396100.1004 BOND = 1386.4230 ANGLE = 3669.8357 DIHED = 5383.6962 1-4 NB = 1781.8074 1-4 EEL = 24387.9500 VDWAALS = 52489.9133 EELEC = -485199.7261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 349392.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318027.1810 EKtot = 78124.0731 EPtot = -396151.2541 BOND = 1389.7906 ANGLE = 3595.3831 DIHED = 5377.8562 1-4 NB = 1779.4809 1-4 EEL = 24315.3219 VDWAALS = 52432.1721 EELEC = -485041.2588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 349393.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318028.2290 EKtot = 78212.7646 EPtot = -396240.9937 BOND = 1379.1875 ANGLE = 3622.6406 DIHED = 5352.6641 1-4 NB = 1797.8690 1-4 EEL = 24370.7110 VDWAALS = 52346.1090 EELEC = -485110.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 349394.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318025.7152 EKtot = 77926.7228 EPtot = -395952.4380 BOND = 1400.2119 ANGLE = 3669.9315 DIHED = 5364.6660 1-4 NB = 1792.6252 1-4 EEL = 24377.4064 VDWAALS = 52429.8864 EELEC = -484987.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 349395.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318024.0363 EKtot = 77837.1223 EPtot = -395861.1586 BOND = 1415.1570 ANGLE = 3779.9637 DIHED = 5381.8792 1-4 NB = 1778.0334 1-4 EEL = 24359.5995 VDWAALS = 52338.7802 EELEC = -484914.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 349396.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318026.6953 EKtot = 78294.0043 EPtot = -396320.6996 BOND = 1377.9993 ANGLE = 3746.0915 DIHED = 5400.3262 1-4 NB = 1803.4801 1-4 EEL = 24321.3647 VDWAALS = 52454.4859 EELEC = -485424.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 349397.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318025.6449 EKtot = 78023.6937 EPtot = -396049.3386 BOND = 1401.7134 ANGLE = 3738.5216 DIHED = 5355.8228 1-4 NB = 1812.7166 1-4 EEL = 24378.0063 VDWAALS = 52706.3400 EELEC = -485442.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 349398.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318025.9912 EKtot = 78199.7152 EPtot = -396225.7064 BOND = 1421.9685 ANGLE = 3565.0082 DIHED = 5369.8652 1-4 NB = 1824.0499 1-4 EEL = 24432.0970 VDWAALS = 52753.3123 EELEC = -485592.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 349399.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318026.6599 EKtot = 78316.5823 EPtot = -396343.2422 BOND = 1382.7932 ANGLE = 3714.6119 DIHED = 5388.3323 1-4 NB = 1799.7909 1-4 EEL = 24352.7148 VDWAALS = 52567.3595 EELEC = -485548.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 349400.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318023.8900 EKtot = 78126.1253 EPtot = -396150.0153 BOND = 1428.9011 ANGLE = 3723.8640 DIHED = 5375.3255 1-4 NB = 1800.2358 1-4 EEL = 24333.8306 VDWAALS = 52243.9916 EELEC = -485056.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 349401.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318024.5283 EKtot = 77915.9450 EPtot = -395940.4734 BOND = 1489.6053 ANGLE = 3655.4722 DIHED = 5361.9943 1-4 NB = 1829.6365 1-4 EEL = 24389.5678 VDWAALS = 52065.8914 EELEC = -484732.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 349402.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318027.5525 EKtot = 78132.5975 EPtot = -396160.1500 BOND = 1421.6277 ANGLE = 3689.8964 DIHED = 5372.3586 1-4 NB = 1789.5258 1-4 EEL = 24398.7851 VDWAALS = 52033.6081 EELEC = -484865.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 349403.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318025.7760 EKtot = 78400.9825 EPtot = -396426.7585 BOND = 1325.3361 ANGLE = 3765.1179 DIHED = 5401.3586 1-4 NB = 1797.7539 1-4 EEL = 24429.0709 VDWAALS = 52693.1920 EELEC = -485838.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 349404.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318026.4461 EKtot = 78116.9767 EPtot = -396143.4228 BOND = 1378.1443 ANGLE = 3690.1661 DIHED = 5405.0923 1-4 NB = 1790.8672 1-4 EEL = 24341.7270 VDWAALS = 52010.4021 EELEC = -484759.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 349405.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318026.7992 EKtot = 77987.0639 EPtot = -396013.8630 BOND = 1386.4315 ANGLE = 3657.4020 DIHED = 5372.2424 1-4 NB = 1805.1727 1-4 EEL = 24372.9822 VDWAALS = 52438.8117 EELEC = -485046.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 349406.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318026.3586 EKtot = 78038.6066 EPtot = -396064.9652 BOND = 1445.0032 ANGLE = 3702.4872 DIHED = 5373.7287 1-4 NB = 1809.2499 1-4 EEL = 24339.8333 VDWAALS = 52311.6566 EELEC = -485046.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 349407.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318027.1755 EKtot = 78254.8183 EPtot = -396281.9938 BOND = 1354.4518 ANGLE = 3743.7801 DIHED = 5346.4695 1-4 NB = 1824.4856 1-4 EEL = 24305.3998 VDWAALS = 52743.8507 EELEC = -485600.4312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 349408.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318027.4973 EKtot = 78517.3852 EPtot = -396544.8826 BOND = 1427.0851 ANGLE = 3725.7891 DIHED = 5357.4531 1-4 NB = 1784.2320 1-4 EEL = 24359.5152 VDWAALS = 52141.4653 EELEC = -485340.4223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 349409.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318025.7178 EKtot = 78018.5714 EPtot = -396044.2891 BOND = 1375.6550 ANGLE = 3745.1349 DIHED = 5370.8249 1-4 NB = 1796.1912 1-4 EEL = 24276.3209 VDWAALS = 52320.6298 EELEC = -484929.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 349410.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318027.0206 EKtot = 78036.0203 EPtot = -396063.0409 BOND = 1353.2920 ANGLE = 3692.3861 DIHED = 5354.8582 1-4 NB = 1797.9225 1-4 EEL = 24350.4687 VDWAALS = 51989.5048 EELEC = -484601.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 349411.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318025.3771 EKtot = 78239.1845 EPtot = -396264.5616 BOND = 1409.6053 ANGLE = 3668.9221 DIHED = 5350.2187 1-4 NB = 1826.5504 1-4 EEL = 24379.8180 VDWAALS = 52530.1309 EELEC = -485429.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 349412.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318026.3336 EKtot = 78314.5315 EPtot = -396340.8651 BOND = 1419.3702 ANGLE = 3746.5421 DIHED = 5356.0623 1-4 NB = 1807.0788 1-4 EEL = 24340.6853 VDWAALS = 52849.5852 EELEC = -485860.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 349413.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318025.2376 EKtot = 78030.9789 EPtot = -396056.2165 BOND = 1385.9283 ANGLE = 3713.5274 DIHED = 5373.1943 1-4 NB = 1764.5377 1-4 EEL = 24293.1767 VDWAALS = 52264.9103 EELEC = -484851.4912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 349414.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318024.9290 EKtot = 78037.7327 EPtot = -396062.6617 BOND = 1399.9855 ANGLE = 3736.0293 DIHED = 5392.5373 1-4 NB = 1782.4006 1-4 EEL = 24263.8129 VDWAALS = 52148.7221 EELEC = -484786.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 349415.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318027.3938 EKtot = 78424.9363 EPtot = -396452.3301 BOND = 1354.4037 ANGLE = 3716.9032 DIHED = 5388.7632 1-4 NB = 1800.1414 1-4 EEL = 24312.0023 VDWAALS = 53097.1895 EELEC = -486121.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 349416.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318026.6121 EKtot = 78118.2645 EPtot = -396144.8766 BOND = 1373.3675 ANGLE = 3667.6607 DIHED = 5421.2357 1-4 NB = 1757.4175 1-4 EEL = 24295.4557 VDWAALS = 52381.7205 EELEC = -485041.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 349417.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -318026.0490 EKtot = 78559.7061 EPtot = -396585.7551 BOND = 1409.7383 ANGLE = 3683.0939 DIHED = 5406.4910 1-4 NB = 1776.2442 1-4 EEL = 24307.8006 VDWAALS = 52790.1995 EELEC = -485959.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 349418.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318026.1050 EKtot = 78059.4264 EPtot = -396085.5314 BOND = 1427.2036 ANGLE = 3773.0198 DIHED = 5356.2154 1-4 NB = 1789.9256 1-4 EEL = 24316.3825 VDWAALS = 52300.7703 EELEC = -485049.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 349419.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318025.1677 EKtot = 78509.6760 EPtot = -396534.8437 BOND = 1427.7065 ANGLE = 3654.9464 DIHED = 5375.4358 1-4 NB = 1798.8904 1-4 EEL = 24344.9009 VDWAALS = 53153.8231 EELEC = -486290.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 349420.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318026.6991 EKtot = 78159.4533 EPtot = -396186.1525 BOND = 1393.6131 ANGLE = 3723.0648 DIHED = 5425.8757 1-4 NB = 1777.6506 1-4 EEL = 24327.5956 VDWAALS = 52216.6825 EELEC = -485050.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 349421.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318024.9648 EKtot = 78049.2870 EPtot = -396074.2519 BOND = 1409.0524 ANGLE = 3775.4637 DIHED = 5409.1223 1-4 NB = 1792.8695 1-4 EEL = 24341.9371 VDWAALS = 52125.8455 EELEC = -484928.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 349422.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318026.1282 EKtot = 78037.6240 EPtot = -396063.7521 BOND = 1415.2360 ANGLE = 3732.5451 DIHED = 5414.7790 1-4 NB = 1815.7219 1-4 EEL = 24368.1039 VDWAALS = 52834.0153 EELEC = -485644.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 349423.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.2175 EKtot = 78214.0521 EPtot = -396240.2695 BOND = 1422.8045 ANGLE = 3681.2562 DIHED = 5387.8268 1-4 NB = 1785.4397 1-4 EEL = 24368.1304 VDWAALS = 52367.3340 EELEC = -485253.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 349424.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318028.1264 EKtot = 78396.9416 EPtot = -396425.0680 BOND = 1387.7074 ANGLE = 3778.8830 DIHED = 5418.9165 1-4 NB = 1784.2567 1-4 EEL = 24268.1711 VDWAALS = 52316.5264 EELEC = -485379.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 349425.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318025.7941 EKtot = 78113.1124 EPtot = -396138.9065 BOND = 1438.4612 ANGLE = 3791.2418 DIHED = 5384.8995 1-4 NB = 1769.5889 1-4 EEL = 24243.4634 VDWAALS = 52618.7059 EELEC = -485385.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 349426.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318026.9652 EKtot = 78334.2206 EPtot = -396361.1859 BOND = 1447.9355 ANGLE = 3708.8696 DIHED = 5422.2783 1-4 NB = 1799.5723 1-4 EEL = 24367.8534 VDWAALS = 52403.0812 EELEC = -485510.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 349427.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318024.6218 EKtot = 78207.3625 EPtot = -396231.9843 BOND = 1416.9089 ANGLE = 3747.6120 DIHED = 5417.4940 1-4 NB = 1786.2163 1-4 EEL = 24309.6697 VDWAALS = 52391.5961 EELEC = -485301.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 349428.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318024.4979 EKtot = 77994.7406 EPtot = -396019.2385 BOND = 1382.7050 ANGLE = 3848.6595 DIHED = 5376.9566 1-4 NB = 1816.0697 1-4 EEL = 24416.1153 VDWAALS = 52362.3890 EELEC = -485222.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 349429.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318025.6990 EKtot = 78115.1555 EPtot = -396140.8545 BOND = 1370.0950 ANGLE = 3839.7494 DIHED = 5376.0557 1-4 NB = 1814.0304 1-4 EEL = 24395.4350 VDWAALS = 52676.0579 EELEC = -485612.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 349430.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318027.1759 EKtot = 77908.6416 EPtot = -395935.8175 BOND = 1440.1416 ANGLE = 3704.2406 DIHED = 5403.9636 1-4 NB = 1796.3007 1-4 EEL = 24355.8273 VDWAALS = 51950.2931 EELEC = -484586.5845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 349431.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318028.4407 EKtot = 78363.4196 EPtot = -396391.8603 BOND = 1386.7402 ANGLE = 3747.0270 DIHED = 5415.8664 1-4 NB = 1783.2031 1-4 EEL = 24368.3005 VDWAALS = 52362.7378 EELEC = -485455.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 349432.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318026.0913 EKtot = 77991.4946 EPtot = -396017.5858 BOND = 1409.0324 ANGLE = 3720.8379 DIHED = 5429.1085 1-4 NB = 1805.5074 1-4 EEL = 24296.7554 VDWAALS = 52571.5593 EELEC = -485250.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 349433.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318025.8075 EKtot = 77871.8210 EPtot = -395897.6285 BOND = 1464.7156 ANGLE = 3728.8620 DIHED = 5396.0518 1-4 NB = 1782.9660 1-4 EEL = 24384.2714 VDWAALS = 52564.9447 EELEC = -485219.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 349434.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318026.8433 EKtot = 78377.8328 EPtot = -396404.6761 BOND = 1410.7599 ANGLE = 3697.8148 DIHED = 5407.9315 1-4 NB = 1815.8672 1-4 EEL = 24342.8419 VDWAALS = 52317.0407 EELEC = -485396.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 349435.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318028.3977 EKtot = 78399.8119 EPtot = -396428.2096 BOND = 1382.0562 ANGLE = 3640.1134 DIHED = 5454.8866 1-4 NB = 1802.4338 1-4 EEL = 24403.2431 VDWAALS = 52264.2834 EELEC = -485375.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 349436.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318026.1283 EKtot = 78023.8596 EPtot = -396049.9879 BOND = 1371.7506 ANGLE = 3755.2779 DIHED = 5396.8745 1-4 NB = 1794.7809 1-4 EEL = 24332.4447 VDWAALS = 52625.1786 EELEC = -485326.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 349437.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318026.3297 EKtot = 78151.6093 EPtot = -396177.9390 BOND = 1396.2241 ANGLE = 3710.5276 DIHED = 5437.5008 1-4 NB = 1824.0808 1-4 EEL = 24397.8696 VDWAALS = 52325.8187 EELEC = -485269.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 349438.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318025.3513 EKtot = 77946.3103 EPtot = -395971.6616 BOND = 1436.2367 ANGLE = 3748.5531 DIHED = 5421.1931 1-4 NB = 1757.8616 1-4 EEL = 24327.2622 VDWAALS = 51912.3635 EELEC = -484575.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 349439.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318027.6385 EKtot = 78185.7866 EPtot = -396213.4251 BOND = 1391.2346 ANGLE = 3664.2226 DIHED = 5400.3444 1-4 NB = 1764.9741 1-4 EEL = 24305.0575 VDWAALS = 52095.0869 EELEC = -484834.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 349440.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318026.3308 EKtot = 78029.0070 EPtot = -396055.3379 BOND = 1371.4493 ANGLE = 3774.4589 DIHED = 5339.4624 1-4 NB = 1777.2166 1-4 EEL = 24347.3979 VDWAALS = 52631.8184 EELEC = -485297.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 349441.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318026.1243 EKtot = 78135.3096 EPtot = -396161.4339 BOND = 1453.4555 ANGLE = 3712.6546 DIHED = 5427.8590 1-4 NB = 1803.1714 1-4 EEL = 24335.4134 VDWAALS = 52373.3216 EELEC = -485267.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 349442.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318027.1742 EKtot = 77879.6841 EPtot = -395906.8584 BOND = 1367.9580 ANGLE = 3725.7430 DIHED = 5424.6162 1-4 NB = 1774.8781 1-4 EEL = 24384.2934 VDWAALS = 52779.0382 EELEC = -485363.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 349443.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318025.1532 EKtot = 78120.2525 EPtot = -396145.4056 BOND = 1393.9420 ANGLE = 3700.9976 DIHED = 5404.2246 1-4 NB = 1805.9572 1-4 EEL = 24388.1135 VDWAALS = 51903.1001 EELEC = -484741.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 349444.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318026.4909 EKtot = 78064.4815 EPtot = -396090.9724 BOND = 1395.5334 ANGLE = 3638.3751 DIHED = 5369.2309 1-4 NB = 1796.3552 1-4 EEL = 24389.1296 VDWAALS = 51959.4299 EELEC = -484639.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 349445.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318025.8516 EKtot = 78086.1343 EPtot = -396111.9858 BOND = 1353.2961 ANGLE = 3702.0041 DIHED = 5404.7512 1-4 NB = 1808.3496 1-4 EEL = 24379.9315 VDWAALS = 52338.0617 EELEC = -485098.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 349446.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318026.9007 EKtot = 78173.4938 EPtot = -396200.3945 BOND = 1395.2633 ANGLE = 3749.9008 DIHED = 5395.2895 1-4 NB = 1768.6677 1-4 EEL = 24335.4705 VDWAALS = 52354.4707 EELEC = -485199.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 349447.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318026.9168 EKtot = 78118.7388 EPtot = -396145.6556 BOND = 1396.3526 ANGLE = 3754.7047 DIHED = 5398.0248 1-4 NB = 1813.0316 1-4 EEL = 24294.1126 VDWAALS = 52714.3284 EELEC = -485516.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 349448.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318025.1404 EKtot = 78160.1932 EPtot = -396185.3336 BOND = 1423.0216 ANGLE = 3773.2484 DIHED = 5398.3757 1-4 NB = 1772.8229 1-4 EEL = 24262.3118 VDWAALS = 52611.0622 EELEC = -485426.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 349449.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318025.7304 EKtot = 78059.3554 EPtot = -396085.0858 BOND = 1368.2336 ANGLE = 3692.9281 DIHED = 5383.9922 1-4 NB = 1775.4468 1-4 EEL = 24350.2987 VDWAALS = 52829.7646 EELEC = -485485.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 349450.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318025.0927 EKtot = 78154.8610 EPtot = -396179.9537 BOND = 1398.3996 ANGLE = 3723.8901 DIHED = 5400.2967 1-4 NB = 1787.6906 1-4 EEL = 24342.7753 VDWAALS = 52600.2274 EELEC = -485433.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 349451.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318026.4420 EKtot = 78188.1995 EPtot = -396214.6416 BOND = 1391.4783 ANGLE = 3695.9353 DIHED = 5325.3331 1-4 NB = 1801.2679 1-4 EEL = 24410.9815 VDWAALS = 52649.8373 EELEC = -485489.4751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 349452.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318026.8905 EKtot = 78016.6654 EPtot = -396043.5559 BOND = 1357.7453 ANGLE = 3628.8898 DIHED = 5374.1585 1-4 NB = 1787.5268 1-4 EEL = 24373.4333 VDWAALS = 52602.3645 EELEC = -485167.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 349453.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318026.1731 EKtot = 77799.0950 EPtot = -395825.2681 BOND = 1394.9643 ANGLE = 3727.1464 DIHED = 5423.3539 1-4 NB = 1760.7163 1-4 EEL = 24378.1011 VDWAALS = 52158.2379 EELEC = -484667.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 349454.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318025.9680 EKtot = 77965.2056 EPtot = -395991.1736 BOND = 1389.6872 ANGLE = 3669.8705 DIHED = 5428.0318 1-4 NB = 1791.4111 1-4 EEL = 24320.2108 VDWAALS = 52018.9375 EELEC = -484609.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 349455.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318025.2010 EKtot = 78100.2773 EPtot = -396125.4783 BOND = 1356.7393 ANGLE = 3708.7018 DIHED = 5391.0491 1-4 NB = 1840.0265 1-4 EEL = 24351.3287 VDWAALS = 52745.2813 EELEC = -485518.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 349456.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318026.1263 EKtot = 78134.6490 EPtot = -396160.7753 BOND = 1371.4839 ANGLE = 3713.6738 DIHED = 5374.8630 1-4 NB = 1796.0224 1-4 EEL = 24386.2270 VDWAALS = 52544.8198 EELEC = -485347.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 349457.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318027.2255 EKtot = 77986.6736 EPtot = -396013.8990 BOND = 1388.8994 ANGLE = 3728.2946 DIHED = 5414.1140 1-4 NB = 1811.7764 1-4 EEL = 24409.4696 VDWAALS = 52298.5297 EELEC = -485064.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 349458.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318026.5569 EKtot = 78009.7871 EPtot = -396036.3439 BOND = 1402.7619 ANGLE = 3698.2893 DIHED = 5394.6831 1-4 NB = 1777.0333 1-4 EEL = 24294.5411 VDWAALS = 52558.6667 EELEC = -485162.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 349459.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318025.5208 EKtot = 78198.7969 EPtot = -396224.3177 BOND = 1363.8702 ANGLE = 3741.2278 DIHED = 5376.8158 1-4 NB = 1789.5706 1-4 EEL = 24406.8700 VDWAALS = 52527.2133 EELEC = -485429.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 349460.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318026.7967 EKtot = 78253.8450 EPtot = -396280.6417 BOND = 1346.6847 ANGLE = 3688.2863 DIHED = 5396.6463 1-4 NB = 1794.4383 1-4 EEL = 24377.8496 VDWAALS = 52804.4515 EELEC = -485688.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 349461.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318026.4765 EKtot = 78009.7734 EPtot = -396036.2498 BOND = 1370.0993 ANGLE = 3711.2810 DIHED = 5417.8951 1-4 NB = 1775.3705 1-4 EEL = 24340.9898 VDWAALS = 51815.4976 EELEC = -484467.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 349462.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318026.4512 EKtot = 78032.7883 EPtot = -396059.2395 BOND = 1362.5598 ANGLE = 3765.3774 DIHED = 5401.7216 1-4 NB = 1772.5029 1-4 EEL = 24396.6045 VDWAALS = 52437.8621 EELEC = -485195.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 349463.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318027.1789 EKtot = 78223.2271 EPtot = -396250.4060 BOND = 1359.3155 ANGLE = 3734.6565 DIHED = 5357.9895 1-4 NB = 1789.5111 1-4 EEL = 24373.8092 VDWAALS = 52389.4042 EELEC = -485255.0920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 349464.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.6676 EKtot = 78222.6160 EPtot = -396249.2836 BOND = 1361.2589 ANGLE = 3709.6335 DIHED = 5374.0652 1-4 NB = 1783.7239 1-4 EEL = 24357.5657 VDWAALS = 52187.3223 EELEC = -485022.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 349465.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318025.2076 EKtot = 77994.3784 EPtot = -396019.5860 BOND = 1399.2083 ANGLE = 3725.6039 DIHED = 5371.8873 1-4 NB = 1764.8271 1-4 EEL = 24319.7420 VDWAALS = 52251.7226 EELEC = -484852.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 349466.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318027.0943 EKtot = 78246.9505 EPtot = -396274.0449 BOND = 1377.9123 ANGLE = 3668.7134 DIHED = 5381.7842 1-4 NB = 1797.8241 1-4 EEL = 24409.3167 VDWAALS = 52472.3089 EELEC = -485381.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 349467.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318025.1735 EKtot = 77844.8593 EPtot = -395870.0328 BOND = 1333.9250 ANGLE = 3676.3001 DIHED = 5391.8176 1-4 NB = 1811.2028 1-4 EEL = 24410.0365 VDWAALS = 51865.2062 EELEC = -484358.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 349468.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318024.7408 EKtot = 78173.9183 EPtot = -396198.6591 BOND = 1394.9427 ANGLE = 3693.8219 DIHED = 5340.4631 1-4 NB = 1803.8657 1-4 EEL = 24379.3690 VDWAALS = 52615.3578 EELEC = -485426.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 349469.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318023.8900 EKtot = 77999.6506 EPtot = -396023.5406 BOND = 1455.9406 ANGLE = 3809.4743 DIHED = 5365.1433 1-4 NB = 1796.0522 1-4 EEL = 24387.5424 VDWAALS = 52061.6055 EELEC = -484899.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 349470.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318027.5065 EKtot = 78262.5194 EPtot = -396290.0259 BOND = 1340.2200 ANGLE = 3714.4910 DIHED = 5419.6760 1-4 NB = 1795.4961 1-4 EEL = 24388.6449 VDWAALS = 52208.5631 EELEC = -485157.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 349471.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318026.8382 EKtot = 78345.1201 EPtot = -396371.9583 BOND = 1416.8039 ANGLE = 3681.2984 DIHED = 5347.5114 1-4 NB = 1774.2129 1-4 EEL = 24331.4624 VDWAALS = 53001.4343 EELEC = -485924.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 349472.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318026.5055 EKtot = 78085.2805 EPtot = -396111.7860 BOND = 1429.3858 ANGLE = 3780.1097 DIHED = 5421.2512 1-4 NB = 1776.8284 1-4 EEL = 24305.2181 VDWAALS = 53201.5654 EELEC = -486026.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 349473.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318025.5012 EKtot = 78343.3991 EPtot = -396368.9003 BOND = 1416.3080 ANGLE = 3716.0397 DIHED = 5417.0567 1-4 NB = 1771.4620 1-4 EEL = 24464.7193 VDWAALS = 52098.1473 EELEC = -485252.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 349474.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318026.8557 EKtot = 78066.2634 EPtot = -396093.1192 BOND = 1389.1456 ANGLE = 3772.6483 DIHED = 5380.1917 1-4 NB = 1794.0732 1-4 EEL = 24453.8207 VDWAALS = 52780.4290 EELEC = -485663.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 349475.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -318027.8317 EKtot = 78595.2711 EPtot = -396623.1028 BOND = 1413.4862 ANGLE = 3751.4007 DIHED = 5420.3412 1-4 NB = 1780.1512 1-4 EEL = 24323.2668 VDWAALS = 52381.7134 EELEC = -485693.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 349476.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318027.2978 EKtot = 78304.3626 EPtot = -396331.6603 BOND = 1362.6278 ANGLE = 3730.8849 DIHED = 5388.4761 1-4 NB = 1805.4160 1-4 EEL = 24377.0407 VDWAALS = 52815.8075 EELEC = -485811.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 349477.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318025.9816 EKtot = 78225.2812 EPtot = -396251.2627 BOND = 1417.0427 ANGLE = 3777.2043 DIHED = 5380.1858 1-4 NB = 1779.8035 1-4 EEL = 24338.9150 VDWAALS = 52859.7583 EELEC = -485804.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 349478.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318025.7108 EKtot = 78306.5262 EPtot = -396332.2370 BOND = 1415.3705 ANGLE = 3739.7066 DIHED = 5390.6241 1-4 NB = 1787.7584 1-4 EEL = 24378.1667 VDWAALS = 52565.7097 EELEC = -485609.5730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 349479.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318025.3117 EKtot = 78363.6259 EPtot = -396388.9375 BOND = 1380.0338 ANGLE = 3669.0838 DIHED = 5414.7067 1-4 NB = 1780.3567 1-4 EEL = 24398.2121 VDWAALS = 52413.2947 EELEC = -485444.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 349480.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318024.4554 EKtot = 78017.9551 EPtot = -396042.4105 BOND = 1442.6040 ANGLE = 3666.0564 DIHED = 5443.2656 1-4 NB = 1753.9328 1-4 EEL = 24373.5826 VDWAALS = 52669.1038 EELEC = -485390.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 349481.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318025.1187 EKtot = 78014.5824 EPtot = -396039.7011 BOND = 1402.9580 ANGLE = 3654.8963 DIHED = 5427.0572 1-4 NB = 1801.3287 1-4 EEL = 24379.0544 VDWAALS = 52241.4099 EELEC = -484946.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 349482.000 TEMP(K) = 299.95 PRESS = 0.0 Etot = -318025.3707 EKtot = 77685.3234 EPtot = -395710.6941 BOND = 1315.0627 ANGLE = 3802.1408 DIHED = 5420.2252 1-4 NB = 1797.3073 1-4 EEL = 24447.1613 VDWAALS = 52197.0317 EELEC = -484689.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 349483.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318025.9621 EKtot = 77895.1361 EPtot = -395921.0983 BOND = 1370.2290 ANGLE = 3752.2058 DIHED = 5414.1272 1-4 NB = 1760.8822 1-4 EEL = 24349.1313 VDWAALS = 52518.1175 EELEC = -485085.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 349484.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318026.2172 EKtot = 77901.0859 EPtot = -395927.3032 BOND = 1402.9381 ANGLE = 3801.9221 DIHED = 5401.6092 1-4 NB = 1778.0319 1-4 EEL = 24306.0617 VDWAALS = 52612.5190 EELEC = -485230.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 349485.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318026.3679 EKtot = 78252.4179 EPtot = -396278.7858 BOND = 1362.0847 ANGLE = 3717.0788 DIHED = 5390.9545 1-4 NB = 1767.3705 1-4 EEL = 24292.8172 VDWAALS = 52379.4609 EELEC = -485188.5525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 349486.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318026.1552 EKtot = 77886.1760 EPtot = -395912.3313 BOND = 1384.1834 ANGLE = 3681.4782 DIHED = 5394.0312 1-4 NB = 1793.5186 1-4 EEL = 24351.0690 VDWAALS = 52584.5813 EELEC = -485101.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 349487.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318027.1614 EKtot = 78185.1724 EPtot = -396212.3338 BOND = 1419.4144 ANGLE = 3690.7347 DIHED = 5415.7357 1-4 NB = 1808.7390 1-4 EEL = 24341.3739 VDWAALS = 52648.8365 EELEC = -485537.1681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 349488.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318026.6814 EKtot = 78123.4887 EPtot = -396150.1701 BOND = 1374.8759 ANGLE = 3689.5086 DIHED = 5398.4531 1-4 NB = 1768.5161 1-4 EEL = 24346.8204 VDWAALS = 52383.3692 EELEC = -485111.7136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 349489.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318027.6156 EKtot = 77982.5456 EPtot = -396010.1611 BOND = 1360.5863 ANGLE = 3668.0970 DIHED = 5422.8333 1-4 NB = 1828.0696 1-4 EEL = 24427.8353 VDWAALS = 52327.1052 EELEC = -485044.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 349490.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318026.7965 EKtot = 78486.8081 EPtot = -396513.6046 BOND = 1379.3728 ANGLE = 3656.6453 DIHED = 5397.6488 1-4 NB = 1778.1303 1-4 EEL = 24340.7053 VDWAALS = 52868.5820 EELEC = -485934.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 349491.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318024.5383 EKtot = 78075.8483 EPtot = -396100.3866 BOND = 1361.3698 ANGLE = 3696.7570 DIHED = 5401.6270 1-4 NB = 1808.8325 1-4 EEL = 24383.0614 VDWAALS = 52565.3413 EELEC = -485317.3756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 349492.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318025.9923 EKtot = 78054.3515 EPtot = -396080.3438 BOND = 1468.4782 ANGLE = 3673.7602 DIHED = 5389.0880 1-4 NB = 1793.0224 1-4 EEL = 24319.5243 VDWAALS = 52198.8741 EELEC = -484923.0909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 349493.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318025.8677 EKtot = 78058.1576 EPtot = -396084.0253 BOND = 1402.5652 ANGLE = 3714.7574 DIHED = 5449.0348 1-4 NB = 1765.5445 1-4 EEL = 24364.6585 VDWAALS = 52176.9450 EELEC = -484957.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 349494.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318027.0500 EKtot = 78176.5780 EPtot = -396203.6280 BOND = 1379.0698 ANGLE = 3699.4973 DIHED = 5392.8522 1-4 NB = 1801.2725 1-4 EEL = 24368.9573 VDWAALS = 52071.3224 EELEC = -484916.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 349495.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318028.0188 EKtot = 78482.4321 EPtot = -396510.4509 BOND = 1393.2328 ANGLE = 3677.0948 DIHED = 5422.1323 1-4 NB = 1790.7407 1-4 EEL = 24387.3133 VDWAALS = 52024.3515 EELEC = -485205.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 349496.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318026.8692 EKtot = 77999.4018 EPtot = -396026.2710 BOND = 1387.7592 ANGLE = 3695.0834 DIHED = 5438.3985 1-4 NB = 1793.7409 1-4 EEL = 24359.3231 VDWAALS = 52374.7930 EELEC = -485075.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 349497.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318024.8547 EKtot = 78153.0059 EPtot = -396177.8606 BOND = 1390.0554 ANGLE = 3712.3793 DIHED = 5407.6862 1-4 NB = 1777.7771 1-4 EEL = 24387.3940 VDWAALS = 52265.4147 EELEC = -485118.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 349498.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318023.3438 EKtot = 77694.2414 EPtot = -395717.5852 BOND = 1402.0748 ANGLE = 3694.6230 DIHED = 5382.1063 1-4 NB = 1802.7114 1-4 EEL = 24379.6783 VDWAALS = 52874.0509 EELEC = -485252.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 349499.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318026.1797 EKtot = 78021.2517 EPtot = -396047.4314 BOND = 1386.7297 ANGLE = 3677.4840 DIHED = 5406.5639 1-4 NB = 1786.2696 1-4 EEL = 24337.2709 VDWAALS = 52409.3385 EELEC = -485051.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 349500.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318025.7322 EKtot = 77891.8432 EPtot = -395917.5754 BOND = 1416.3390 ANGLE = 3713.2239 DIHED = 5392.4549 1-4 NB = 1791.8751 1-4 EEL = 24372.4598 VDWAALS = 52324.0527 EELEC = -484927.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 349501.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318026.7365 EKtot = 77936.3055 EPtot = -395963.0419 BOND = 1400.3206 ANGLE = 3682.1696 DIHED = 5410.4212 1-4 NB = 1772.2318 1-4 EEL = 24303.8910 VDWAALS = 52409.3478 EELEC = -484941.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 349502.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318026.1969 EKtot = 78416.9746 EPtot = -396443.1715 BOND = 1357.3765 ANGLE = 3711.7636 DIHED = 5423.4176 1-4 NB = 1779.1774 1-4 EEL = 24318.1968 VDWAALS = 52911.7144 EELEC = -485944.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 349503.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318025.6701 EKtot = 78097.3814 EPtot = -396123.0515 BOND = 1339.7819 ANGLE = 3666.6247 DIHED = 5415.8845 1-4 NB = 1794.5116 1-4 EEL = 24335.4350 VDWAALS = 52303.4686 EELEC = -484978.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 349504.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318025.6360 EKtot = 78016.2902 EPtot = -396041.9262 BOND = 1388.3332 ANGLE = 3673.5427 DIHED = 5370.6504 1-4 NB = 1763.2513 1-4 EEL = 24280.5230 VDWAALS = 52957.8981 EELEC = -485476.1250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 349505.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318024.7124 EKtot = 78159.8229 EPtot = -396184.5353 BOND = 1380.1742 ANGLE = 3676.2410 DIHED = 5399.9325 1-4 NB = 1765.6960 1-4 EEL = 24328.4757 VDWAALS = 52587.9491 EELEC = -485323.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 349506.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318026.5448 EKtot = 78316.5844 EPtot = -396343.1292 BOND = 1352.0486 ANGLE = 3647.3987 DIHED = 5396.2243 1-4 NB = 1831.5613 1-4 EEL = 24319.9352 VDWAALS = 51669.2764 EELEC = -484559.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 349507.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318025.7081 EKtot = 78088.5142 EPtot = -396114.2223 BOND = 1420.6162 ANGLE = 3680.3855 DIHED = 5385.7695 1-4 NB = 1760.5471 1-4 EEL = 24305.1020 VDWAALS = 52697.9035 EELEC = -485364.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 349508.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318027.1603 EKtot = 78297.2354 EPtot = -396324.3957 BOND = 1412.7879 ANGLE = 3703.4909 DIHED = 5411.9933 1-4 NB = 1794.8315 1-4 EEL = 24289.3935 VDWAALS = 52768.2905 EELEC = -485705.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 349509.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.1274 EKtot = 78229.8296 EPtot = -396256.9570 BOND = 1449.3819 ANGLE = 3585.1180 DIHED = 5388.3004 1-4 NB = 1793.1402 1-4 EEL = 24408.5289 VDWAALS = 52467.1283 EELEC = -485348.5546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 349510.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318026.0429 EKtot = 78431.0797 EPtot = -396457.1227 BOND = 1386.8030 ANGLE = 3678.2000 DIHED = 5379.5835 1-4 NB = 1787.9332 1-4 EEL = 24321.8869 VDWAALS = 52140.4518 EELEC = -485151.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 349511.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318025.4313 EKtot = 78125.0172 EPtot = -396150.4485 BOND = 1343.8182 ANGLE = 3731.1381 DIHED = 5396.9564 1-4 NB = 1782.2414 1-4 EEL = 24340.4202 VDWAALS = 52452.3311 EELEC = -485197.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 349512.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318026.3945 EKtot = 78365.5394 EPtot = -396391.9339 BOND = 1366.6563 ANGLE = 3652.7846 DIHED = 5410.7806 1-4 NB = 1764.4538 1-4 EEL = 24305.5515 VDWAALS = 52895.6036 EELEC = -485787.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 349513.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318025.6897 EKtot = 78154.0413 EPtot = -396179.7310 BOND = 1333.9198 ANGLE = 3656.5317 DIHED = 5400.9102 1-4 NB = 1786.8611 1-4 EEL = 24291.5252 VDWAALS = 52914.8495 EELEC = -485564.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 349514.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318024.4386 EKtot = 78120.7327 EPtot = -396145.1712 BOND = 1405.2796 ANGLE = 3759.9233 DIHED = 5422.1452 1-4 NB = 1749.2312 1-4 EEL = 24274.4029 VDWAALS = 52661.6714 EELEC = -485417.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 349515.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318025.2347 EKtot = 77727.1050 EPtot = -395752.3397 BOND = 1433.9679 ANGLE = 3749.5494 DIHED = 5395.5443 1-4 NB = 1755.7265 1-4 EEL = 24254.8369 VDWAALS = 52911.4389 EELEC = -485253.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 349516.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318025.2927 EKtot = 78117.2190 EPtot = -396142.5117 BOND = 1365.5804 ANGLE = 3731.2845 DIHED = 5370.6459 1-4 NB = 1779.8980 1-4 EEL = 24348.4793 VDWAALS = 52086.1687 EELEC = -484824.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 349517.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.8723 EKtot = 78235.1000 EPtot = -396261.9723 BOND = 1368.1317 ANGLE = 3698.2888 DIHED = 5394.6085 1-4 NB = 1808.6454 1-4 EEL = 24372.0285 VDWAALS = 52354.8320 EELEC = -485258.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 349518.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318025.7320 EKtot = 78136.6733 EPtot = -396162.4053 BOND = 1373.2435 ANGLE = 3671.4825 DIHED = 5426.5841 1-4 NB = 1775.1011 1-4 EEL = 24269.7927 VDWAALS = 52372.3781 EELEC = -485050.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 349519.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318026.3389 EKtot = 78098.7299 EPtot = -396125.0688 BOND = 1436.0839 ANGLE = 3648.4954 DIHED = 5343.2710 1-4 NB = 1799.6244 1-4 EEL = 24378.9617 VDWAALS = 52044.4947 EELEC = -484776.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 349520.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318026.3801 EKtot = 78063.5671 EPtot = -396089.9471 BOND = 1495.7944 ANGLE = 3678.9463 DIHED = 5396.8289 1-4 NB = 1818.4767 1-4 EEL = 24410.6873 VDWAALS = 51878.6164 EELEC = -484769.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 349521.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318025.8445 EKtot = 77917.7798 EPtot = -395943.6243 BOND = 1354.1135 ANGLE = 3743.0748 DIHED = 5388.3356 1-4 NB = 1823.4985 1-4 EEL = 24356.9053 VDWAALS = 51993.9859 EELEC = -484603.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 349522.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318025.9814 EKtot = 78209.2292 EPtot = -396235.2105 BOND = 1353.2080 ANGLE = 3675.2437 DIHED = 5364.9223 1-4 NB = 1811.4416 1-4 EEL = 24360.0085 VDWAALS = 51925.9714 EELEC = -484726.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 349523.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318027.2479 EKtot = 77961.6841 EPtot = -395988.9320 BOND = 1365.8922 ANGLE = 3654.7507 DIHED = 5391.6433 1-4 NB = 1796.9428 1-4 EEL = 24292.8232 VDWAALS = 52403.8079 EELEC = -484894.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 349524.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318025.6116 EKtot = 77729.2279 EPtot = -395754.8395 BOND = 1395.8078 ANGLE = 3695.2093 DIHED = 5416.7445 1-4 NB = 1810.3128 1-4 EEL = 24335.7249 VDWAALS = 52616.3919 EELEC = -485025.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 349525.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318027.2687 EKtot = 78058.0791 EPtot = -396085.3478 BOND = 1370.9711 ANGLE = 3659.7252 DIHED = 5419.5546 1-4 NB = 1798.2867 1-4 EEL = 24314.9833 VDWAALS = 52563.1360 EELEC = -485212.0047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 349526.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318025.0398 EKtot = 77966.9902 EPtot = -395992.0300 BOND = 1416.9565 ANGLE = 3620.5831 DIHED = 5388.1405 1-4 NB = 1814.6660 1-4 EEL = 24292.7022 VDWAALS = 52334.0973 EELEC = -484859.1756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 349527.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318026.5026 EKtot = 78372.6825 EPtot = -396399.1851 BOND = 1387.5737 ANGLE = 3740.4824 DIHED = 5378.0192 1-4 NB = 1762.0445 1-4 EEL = 24320.0339 VDWAALS = 52928.4589 EELEC = -485915.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 349528.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318026.1515 EKtot = 78159.8396 EPtot = -396185.9910 BOND = 1389.3799 ANGLE = 3730.7900 DIHED = 5355.4463 1-4 NB = 1816.9780 1-4 EEL = 24401.4250 VDWAALS = 52850.5508 EELEC = -485730.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6277E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 349529.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.2135 EKtot = 78233.2096 EPtot = -396259.4231 BOND = 1414.8258 ANGLE = 3706.3064 DIHED = 5396.4275 1-4 NB = 1828.9486 1-4 EEL = 24300.7568 VDWAALS = 53234.9549 EELEC = -486141.6432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 349530.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318026.4007 EKtot = 78172.0579 EPtot = -396198.4586 BOND = 1409.8011 ANGLE = 3685.4440 DIHED = 5418.2896 1-4 NB = 1786.8726 1-4 EEL = 24381.5730 VDWAALS = 52926.4371 EELEC = -485806.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 349531.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318024.1169 EKtot = 78033.0412 EPtot = -396057.1581 BOND = 1433.7371 ANGLE = 3771.3175 DIHED = 5391.8676 1-4 NB = 1761.1783 1-4 EEL = 24250.8129 VDWAALS = 52262.6733 EELEC = -484928.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 349532.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318025.9546 EKtot = 78196.5433 EPtot = -396222.4980 BOND = 1396.5223 ANGLE = 3748.3922 DIHED = 5405.9902 1-4 NB = 1787.4833 1-4 EEL = 24341.4818 VDWAALS = 52362.2565 EELEC = -485264.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 349533.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318024.2287 EKtot = 77956.5820 EPtot = -395980.8107 BOND = 1402.3964 ANGLE = 3749.7736 DIHED = 5397.1356 1-4 NB = 1781.7437 1-4 EEL = 24347.3538 VDWAALS = 52111.4069 EELEC = -484770.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 349534.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318027.7750 EKtot = 78367.5208 EPtot = -396395.2958 BOND = 1416.5235 ANGLE = 3685.2920 DIHED = 5410.9074 1-4 NB = 1819.3703 1-4 EEL = 24262.4163 VDWAALS = 52513.4062 EELEC = -485503.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 349535.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318025.4036 EKtot = 78119.6109 EPtot = -396145.0145 BOND = 1405.6129 ANGLE = 3719.8162 DIHED = 5426.9124 1-4 NB = 1803.3359 1-4 EEL = 24351.3837 VDWAALS = 52033.5631 EELEC = -484885.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 349536.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318026.7487 EKtot = 78370.4355 EPtot = -396397.1842 BOND = 1329.0470 ANGLE = 3729.2493 DIHED = 5450.9470 1-4 NB = 1830.3752 1-4 EEL = 24332.8368 VDWAALS = 52991.8221 EELEC = -486061.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 349537.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318026.8665 EKtot = 78088.0154 EPtot = -396114.8819 BOND = 1360.2589 ANGLE = 3761.7271 DIHED = 5402.9953 1-4 NB = 1781.1626 1-4 EEL = 24247.5943 VDWAALS = 52150.7284 EELEC = -484819.3485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 349538.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318023.9469 EKtot = 78119.3203 EPtot = -396143.2672 BOND = 1418.2421 ANGLE = 3730.6817 DIHED = 5381.0594 1-4 NB = 1785.8946 1-4 EEL = 24339.6803 VDWAALS = 52356.8821 EELEC = -485155.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 349539.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318025.7421 EKtot = 78137.1420 EPtot = -396162.8841 BOND = 1401.3145 ANGLE = 3749.3025 DIHED = 5402.3400 1-4 NB = 1793.7032 1-4 EEL = 24369.2563 VDWAALS = 52138.9672 EELEC = -485017.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 349540.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318026.6573 EKtot = 78068.7507 EPtot = -396095.4080 BOND = 1407.7602 ANGLE = 3741.9402 DIHED = 5328.3961 1-4 NB = 1782.6543 1-4 EEL = 24364.6681 VDWAALS = 52107.1550 EELEC = -484827.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 349541.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318027.2816 EKtot = 78165.6347 EPtot = -396192.9162 BOND = 1360.9661 ANGLE = 3715.7528 DIHED = 5410.9249 1-4 NB = 1787.5403 1-4 EEL = 24327.0303 VDWAALS = 52392.5978 EELEC = -485187.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 349542.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318028.1019 EKtot = 78372.0913 EPtot = -396400.1931 BOND = 1416.4699 ANGLE = 3689.2092 DIHED = 5414.1241 1-4 NB = 1771.3781 1-4 EEL = 24328.5209 VDWAALS = 52377.4413 EELEC = -485397.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 349543.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318026.6381 EKtot = 78130.6721 EPtot = -396157.3102 BOND = 1367.5910 ANGLE = 3757.5371 DIHED = 5404.9585 1-4 NB = 1802.9273 1-4 EEL = 24295.8862 VDWAALS = 53249.0467 EELEC = -486035.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 349544.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318027.3447 EKtot = 78384.7838 EPtot = -396412.1285 BOND = 1366.6647 ANGLE = 3679.3069 DIHED = 5432.9816 1-4 NB = 1794.1569 1-4 EEL = 24394.7433 VDWAALS = 52486.9771 EELEC = -485566.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 349545.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318026.2987 EKtot = 78036.1085 EPtot = -396062.4072 BOND = 1425.9042 ANGLE = 3682.8449 DIHED = 5360.4308 1-4 NB = 1779.7951 1-4 EEL = 24377.2550 VDWAALS = 52535.0175 EELEC = -485223.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 349546.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318026.0002 EKtot = 78057.2266 EPtot = -396083.2268 BOND = 1430.2221 ANGLE = 3718.8062 DIHED = 5420.6033 1-4 NB = 1786.5995 1-4 EEL = 24322.9865 VDWAALS = 52419.4619 EELEC = -485181.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 349547.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318027.5226 EKtot = 78220.7630 EPtot = -396248.2856 BOND = 1407.6095 ANGLE = 3726.0679 DIHED = 5393.2599 1-4 NB = 1771.2149 1-4 EEL = 24359.7277 VDWAALS = 52638.1244 EELEC = -485544.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 349548.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318025.8383 EKtot = 78262.6943 EPtot = -396288.5326 BOND = 1404.5057 ANGLE = 3738.2029 DIHED = 5410.8580 1-4 NB = 1801.2243 1-4 EEL = 24324.9815 VDWAALS = 52272.9138 EELEC = -485241.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 349549.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318027.1312 EKtot = 78064.4420 EPtot = -396091.5732 BOND = 1426.5444 ANGLE = 3714.7556 DIHED = 5402.7549 1-4 NB = 1799.8986 1-4 EEL = 24323.5059 VDWAALS = 52886.9237 EELEC = -485645.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 349550.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7530 EKtot = 78268.9783 EPtot = -396296.7313 BOND = 1415.9832 ANGLE = 3672.6591 DIHED = 5386.3598 1-4 NB = 1804.7165 1-4 EEL = 24360.4035 VDWAALS = 52416.7509 EELEC = -485353.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 349551.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.8868 EKtot = 78233.4336 EPtot = -396260.3204 BOND = 1391.3189 ANGLE = 3649.1600 DIHED = 5392.5759 1-4 NB = 1805.0139 1-4 EEL = 24327.9943 VDWAALS = 52070.9130 EELEC = -484897.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 349552.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318025.0772 EKtot = 77989.6716 EPtot = -396014.7488 BOND = 1380.1419 ANGLE = 3749.2509 DIHED = 5380.4330 1-4 NB = 1793.5967 1-4 EEL = 24344.8691 VDWAALS = 52133.4872 EELEC = -484796.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 349553.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318025.6202 EKtot = 77946.8979 EPtot = -395972.5181 BOND = 1398.0731 ANGLE = 3715.5923 DIHED = 5370.6967 1-4 NB = 1794.6688 1-4 EEL = 24300.2245 VDWAALS = 53178.4588 EELEC = -485730.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 349554.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318027.1092 EKtot = 78325.2656 EPtot = -396352.3749 BOND = 1393.2797 ANGLE = 3690.2984 DIHED = 5382.0403 1-4 NB = 1805.2881 1-4 EEL = 24335.9423 VDWAALS = 52228.4859 EELEC = -485187.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 349555.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318025.8826 EKtot = 77927.8572 EPtot = -395953.7398 BOND = 1420.8944 ANGLE = 3654.3644 DIHED = 5358.3811 1-4 NB = 1800.1634 1-4 EEL = 24377.7269 VDWAALS = 52155.5831 EELEC = -484720.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 349556.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318025.2179 EKtot = 78008.7669 EPtot = -396033.9848 BOND = 1368.3086 ANGLE = 3769.6489 DIHED = 5353.0113 1-4 NB = 1785.9651 1-4 EEL = 24264.1642 VDWAALS = 52707.3447 EELEC = -485282.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 349557.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318026.8313 EKtot = 78059.4210 EPtot = -396086.2522 BOND = 1412.6758 ANGLE = 3757.0433 DIHED = 5412.7234 1-4 NB = 1798.9666 1-4 EEL = 24330.7780 VDWAALS = 52346.9154 EELEC = -485145.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 349558.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.9660 EKtot = 78276.7807 EPtot = -396303.7467 BOND = 1420.6993 ANGLE = 3663.4188 DIHED = 5409.1263 1-4 NB = 1789.8434 1-4 EEL = 24308.0280 VDWAALS = 52218.9581 EELEC = -485113.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 349559.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318025.0608 EKtot = 78045.8606 EPtot = -396070.9214 BOND = 1402.7091 ANGLE = 3740.3126 DIHED = 5400.3455 1-4 NB = 1799.3453 1-4 EEL = 24290.8210 VDWAALS = 52452.2961 EELEC = -485156.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 349560.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318027.0820 EKtot = 78259.4370 EPtot = -396286.5191 BOND = 1407.3420 ANGLE = 3761.3337 DIHED = 5415.7036 1-4 NB = 1790.3686 1-4 EEL = 24335.4837 VDWAALS = 52508.9230 EELEC = -485505.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 349561.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318025.5156 EKtot = 78225.5017 EPtot = -396251.0173 BOND = 1422.1190 ANGLE = 3707.7543 DIHED = 5404.5293 1-4 NB = 1774.5537 1-4 EEL = 24315.2726 VDWAALS = 52554.0810 EELEC = -485429.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 349562.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318026.2976 EKtot = 78209.3065 EPtot = -396235.6041 BOND = 1399.1659 ANGLE = 3744.0358 DIHED = 5412.0922 1-4 NB = 1769.5822 1-4 EEL = 24307.0122 VDWAALS = 53068.3398 EELEC = -485935.8323 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) = 349563.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318025.9681 EKtot = 77787.9810 EPtot = -395813.9491 BOND = 1411.3601 ANGLE = 3703.8422 DIHED = 5412.3284 1-4 NB = 1777.3408 1-4 EEL = 24402.8005 VDWAALS = 52389.0332 EELEC = -484910.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 349564.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318024.7039 EKtot = 78192.7980 EPtot = -396217.5019 BOND = 1463.3861 ANGLE = 3670.6554 DIHED = 5427.7514 1-4 NB = 1777.2909 1-4 EEL = 24342.1372 VDWAALS = 52362.1609 EELEC = -485260.8838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 349565.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318026.1531 EKtot = 77987.4302 EPtot = -396013.5833 BOND = 1428.6410 ANGLE = 3771.4752 DIHED = 5421.7830 1-4 NB = 1794.3954 1-4 EEL = 24304.0931 VDWAALS = 52438.0465 EELEC = -485172.0176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 349566.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318026.8314 EKtot = 77989.6198 EPtot = -396016.4512 BOND = 1427.0388 ANGLE = 3725.9024 DIHED = 5340.2752 1-4 NB = 1796.1295 1-4 EEL = 24314.4755 VDWAALS = 52536.4128 EELEC = -485156.6853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 349567.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318026.1002 EKtot = 78226.8634 EPtot = -396252.9636 BOND = 1373.9621 ANGLE = 3701.1182 DIHED = 5412.9612 1-4 NB = 1798.4747 1-4 EEL = 24334.6512 VDWAALS = 52728.3673 EELEC = -485602.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 349568.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318024.7060 EKtot = 77914.2264 EPtot = -395938.9323 BOND = 1365.8379 ANGLE = 3686.7482 DIHED = 5335.4231 1-4 NB = 1807.2576 1-4 EEL = 24363.5218 VDWAALS = 52016.9359 EELEC = -484514.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 349569.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318025.9288 EKtot = 78185.0953 EPtot = -396211.0241 BOND = 1401.8459 ANGLE = 3665.5691 DIHED = 5358.6983 1-4 NB = 1802.0698 1-4 EEL = 24392.8163 VDWAALS = 52932.4621 EELEC = -485764.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 349570.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318025.0382 EKtot = 78305.8656 EPtot = -396330.9038 BOND = 1415.6497 ANGLE = 3674.8778 DIHED = 5356.8759 1-4 NB = 1816.7705 1-4 EEL = 24341.2323 VDWAALS = 52519.8280 EELEC = -485456.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 349571.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318025.8963 EKtot = 78192.3638 EPtot = -396218.2601 BOND = 1381.7553 ANGLE = 3643.3968 DIHED = 5390.5446 1-4 NB = 1797.2208 1-4 EEL = 24321.5994 VDWAALS = 52753.2371 EELEC = -485506.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 349572.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318025.6289 EKtot = 78121.7412 EPtot = -396147.3701 BOND = 1385.8854 ANGLE = 3670.8193 DIHED = 5393.5195 1-4 NB = 1778.9387 1-4 EEL = 24308.8875 VDWAALS = 52740.9798 EELEC = -485426.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 349573.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318026.5020 EKtot = 78082.1467 EPtot = -396108.6487 BOND = 1412.8959 ANGLE = 3730.6157 DIHED = 5402.8060 1-4 NB = 1779.3309 1-4 EEL = 24301.8532 VDWAALS = 52654.4185 EELEC = -485390.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 349574.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.9465 EKtot = 78104.2532 EPtot = -396131.1997 BOND = 1348.8967 ANGLE = 3660.6493 DIHED = 5436.1673 1-4 NB = 1827.6342 1-4 EEL = 24350.4848 VDWAALS = 52421.5656 EELEC = -485176.5976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 349575.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318026.6404 EKtot = 78326.8397 EPtot = -396353.4801 BOND = 1419.6390 ANGLE = 3700.7611 DIHED = 5385.4270 1-4 NB = 1792.9717 1-4 EEL = 24310.7092 VDWAALS = 52573.3635 EELEC = -485536.3516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 349576.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318026.0326 EKtot = 78149.6220 EPtot = -396175.6546 BOND = 1411.3941 ANGLE = 3696.1105 DIHED = 5423.1568 1-4 NB = 1820.5524 1-4 EEL = 24337.1616 VDWAALS = 52279.1824 EELEC = -485143.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 349577.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318025.1527 EKtot = 77983.7384 EPtot = -396008.8912 BOND = 1363.8805 ANGLE = 3602.2658 DIHED = 5425.8695 1-4 NB = 1816.9025 1-4 EEL = 24353.0874 VDWAALS = 52291.9586 EELEC = -484862.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 349578.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318024.7579 EKtot = 77842.9927 EPtot = -395867.7506 BOND = 1358.2998 ANGLE = 3757.5251 DIHED = 5392.1944 1-4 NB = 1786.3659 1-4 EEL = 24410.2183 VDWAALS = 52314.0770 EELEC = -484886.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 349579.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318025.6724 EKtot = 78159.9975 EPtot = -396185.6700 BOND = 1371.3578 ANGLE = 3673.3144 DIHED = 5411.6175 1-4 NB = 1793.1195 1-4 EEL = 24329.1891 VDWAALS = 52603.5597 EELEC = -485367.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 349580.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318025.4350 EKtot = 78149.6833 EPtot = -396175.1183 BOND = 1379.5244 ANGLE = 3754.9200 DIHED = 5377.9809 1-4 NB = 1770.6317 1-4 EEL = 24276.9365 VDWAALS = 52418.3349 EELEC = -485153.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 349581.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318026.1747 EKtot = 78044.8233 EPtot = -396070.9980 BOND = 1396.5723 ANGLE = 3692.1212 DIHED = 5371.6629 1-4 NB = 1793.0913 1-4 EEL = 24359.2668 VDWAALS = 52681.0954 EELEC = -485364.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 349582.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318025.4538 EKtot = 78308.1867 EPtot = -396333.6405 BOND = 1400.5126 ANGLE = 3625.7570 DIHED = 5397.4084 1-4 NB = 1790.8492 1-4 EEL = 24384.7583 VDWAALS = 52964.1537 EELEC = -485897.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 349583.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318026.9408 EKtot = 78096.8706 EPtot = -396123.8113 BOND = 1351.4185 ANGLE = 3673.0350 DIHED = 5360.2184 1-4 NB = 1810.6703 1-4 EEL = 24337.1753 VDWAALS = 52596.7913 EELEC = -485253.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 349584.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318025.6204 EKtot = 78382.6931 EPtot = -396408.3135 BOND = 1419.3490 ANGLE = 3686.9386 DIHED = 5425.5777 1-4 NB = 1809.2169 1-4 EEL = 24390.4090 VDWAALS = 52524.3443 EELEC = -485664.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 349585.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318024.6962 EKtot = 77985.0759 EPtot = -396009.7721 BOND = 1379.0984 ANGLE = 3768.5279 DIHED = 5406.3373 1-4 NB = 1792.4024 1-4 EEL = 24386.8593 VDWAALS = 52051.9915 EELEC = -484794.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 349586.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318025.4793 EKtot = 78378.8677 EPtot = -396404.3470 BOND = 1393.3879 ANGLE = 3762.8995 DIHED = 5392.4702 1-4 NB = 1804.8830 1-4 EEL = 24311.4122 VDWAALS = 52658.9014 EELEC = -485728.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 349587.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318024.9454 EKtot = 77969.0104 EPtot = -395993.9558 BOND = 1373.3825 ANGLE = 3758.6659 DIHED = 5356.1513 1-4 NB = 1771.6442 1-4 EEL = 24319.7866 VDWAALS = 52843.1351 EELEC = -485416.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 349588.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318025.2470 EKtot = 78316.5644 EPtot = -396341.8115 BOND = 1425.6750 ANGLE = 3751.3354 DIHED = 5386.5704 1-4 NB = 1760.4272 1-4 EEL = 24286.8364 VDWAALS = 52269.8718 EELEC = -485222.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 349589.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318024.6088 EKtot = 78074.6028 EPtot = -396099.2116 BOND = 1389.1654 ANGLE = 3733.7117 DIHED = 5394.4201 1-4 NB = 1795.8173 1-4 EEL = 24333.1848 VDWAALS = 52607.3550 EELEC = -485352.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 349590.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318025.6276 EKtot = 77914.4287 EPtot = -395940.0563 BOND = 1338.8199 ANGLE = 3770.6638 DIHED = 5367.4586 1-4 NB = 1809.3879 1-4 EEL = 24329.7848 VDWAALS = 51969.2595 EELEC = -484525.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 349591.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318025.7902 EKtot = 78009.5566 EPtot = -396035.3468 BOND = 1424.7343 ANGLE = 3620.1939 DIHED = 5424.2996 1-4 NB = 1809.0293 1-4 EEL = 24362.6611 VDWAALS = 52656.2886 EELEC = -485332.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 349592.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318025.6868 EKtot = 78323.9298 EPtot = -396349.6167 BOND = 1375.4793 ANGLE = 3701.8706 DIHED = 5357.0358 1-4 NB = 1792.4868 1-4 EEL = 24385.4264 VDWAALS = 52909.5903 EELEC = -485871.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 349593.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318026.6401 EKtot = 78312.3588 EPtot = -396338.9989 BOND = 1380.9113 ANGLE = 3671.3767 DIHED = 5392.5709 1-4 NB = 1770.5024 1-4 EEL = 24355.8133 VDWAALS = 52145.0169 EELEC = -485055.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 349594.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318027.1417 EKtot = 78251.5285 EPtot = -396278.6702 BOND = 1419.0872 ANGLE = 3825.2210 DIHED = 5371.7065 1-4 NB = 1784.1564 1-4 EEL = 24293.4845 VDWAALS = 52851.3170 EELEC = -485823.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 349595.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318027.1800 EKtot = 78126.9359 EPtot = -396154.1159 BOND = 1391.8878 ANGLE = 3728.8002 DIHED = 5387.0027 1-4 NB = 1793.4959 1-4 EEL = 24369.2749 VDWAALS = 52369.1634 EELEC = -485193.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 349596.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318026.1655 EKtot = 78287.7266 EPtot = -396313.8921 BOND = 1388.1004 ANGLE = 3717.6901 DIHED = 5342.8536 1-4 NB = 1771.9536 1-4 EEL = 24323.4135 VDWAALS = 52446.6777 EELEC = -485304.5809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 349597.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318026.5764 EKtot = 78095.3025 EPtot = -396121.8789 BOND = 1345.5364 ANGLE = 3721.3201 DIHED = 5365.8902 1-4 NB = 1818.5201 1-4 EEL = 24383.5690 VDWAALS = 52399.5509 EELEC = -485156.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 349598.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318026.1203 EKtot = 78167.9330 EPtot = -396194.0533 BOND = 1357.1048 ANGLE = 3700.0847 DIHED = 5399.0792 1-4 NB = 1797.8219 1-4 EEL = 24321.8266 VDWAALS = 52151.1421 EELEC = -484921.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 349599.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318026.1118 EKtot = 78111.8151 EPtot = -396137.9269 BOND = 1382.0895 ANGLE = 3693.0491 DIHED = 5386.7912 1-4 NB = 1783.9981 1-4 EEL = 24353.7962 VDWAALS = 52592.0695 EELEC = -485329.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 349600.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318025.7662 EKtot = 77947.8019 EPtot = -395973.5681 BOND = 1440.1835 ANGLE = 3677.0292 DIHED = 5417.1651 1-4 NB = 1769.0903 1-4 EEL = 24317.9615 VDWAALS = 52405.0682 EELEC = -485000.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 349601.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318026.4377 EKtot = 78109.9249 EPtot = -396136.3625 BOND = 1404.0116 ANGLE = 3670.9873 DIHED = 5379.3969 1-4 NB = 1779.6550 1-4 EEL = 24375.6555 VDWAALS = 52819.7083 EELEC = -485565.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 349602.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318025.3472 EKtot = 78050.6372 EPtot = -396075.9844 BOND = 1467.4115 ANGLE = 3691.5663 DIHED = 5385.9462 1-4 NB = 1788.4905 1-4 EEL = 24305.8063 VDWAALS = 52031.6911 EELEC = -484746.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 349603.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318026.0104 EKtot = 78264.7503 EPtot = -396290.7607 BOND = 1410.5704 ANGLE = 3597.3144 DIHED = 5365.4360 1-4 NB = 1772.7610 1-4 EEL = 24375.1129 VDWAALS = 52615.9485 EELEC = -485427.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 349604.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318025.3224 EKtot = 78391.1616 EPtot = -396416.4840 BOND = 1361.8741 ANGLE = 3749.7381 DIHED = 5380.5365 1-4 NB = 1778.1166 1-4 EEL = 24372.8258 VDWAALS = 52585.8769 EELEC = -485645.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 349605.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318025.4835 EKtot = 78183.3766 EPtot = -396208.8601 BOND = 1389.9304 ANGLE = 3737.5279 DIHED = 5404.6059 1-4 NB = 1788.4380 1-4 EEL = 24329.9912 VDWAALS = 52048.2605 EELEC = -484907.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 349606.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318027.6747 EKtot = 78491.4001 EPtot = -396519.0747 BOND = 1364.2569 ANGLE = 3700.8183 DIHED = 5391.1705 1-4 NB = 1783.5513 1-4 EEL = 24342.5777 VDWAALS = 52310.6294 EELEC = -485412.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 349607.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318025.0316 EKtot = 77898.3390 EPtot = -395923.3706 BOND = 1442.4623 ANGLE = 3726.2992 DIHED = 5409.3564 1-4 NB = 1791.0250 1-4 EEL = 24284.7075 VDWAALS = 51936.5324 EELEC = -484513.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 349608.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318025.4857 EKtot = 78307.8598 EPtot = -396333.3455 BOND = 1405.8390 ANGLE = 3747.4558 DIHED = 5395.0907 1-4 NB = 1784.6694 1-4 EEL = 24293.5967 VDWAALS = 52438.7537 EELEC = -485398.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 349609.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.7115 EKtot = 78194.2247 EPtot = -396221.9362 BOND = 1384.2998 ANGLE = 3689.2367 DIHED = 5337.2027 1-4 NB = 1783.0010 1-4 EEL = 24366.2727 VDWAALS = 52604.1774 EELEC = -485386.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 349610.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318026.8014 EKtot = 78207.5198 EPtot = -396234.3212 BOND = 1386.3136 ANGLE = 3728.3693 DIHED = 5337.0048 1-4 NB = 1803.1448 1-4 EEL = 24353.7718 VDWAALS = 52470.6065 EELEC = -485313.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 349611.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318025.2269 EKtot = 78440.8169 EPtot = -396466.0439 BOND = 1420.0362 ANGLE = 3638.3897 DIHED = 5402.5102 1-4 NB = 1762.7721 1-4 EEL = 24326.6011 VDWAALS = 52462.8691 EELEC = -485479.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 349612.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318025.8506 EKtot = 78212.5730 EPtot = -396238.4236 BOND = 1441.0567 ANGLE = 3653.5987 DIHED = 5418.9190 1-4 NB = 1796.3015 1-4 EEL = 24385.1979 VDWAALS = 52115.6176 EELEC = -485049.1149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 349613.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318025.9024 EKtot = 78236.7364 EPtot = -396262.6389 BOND = 1382.7810 ANGLE = 3730.4209 DIHED = 5444.4986 1-4 NB = 1791.7054 1-4 EEL = 24315.4570 VDWAALS = 52319.9741 EELEC = -485247.4758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 349614.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318026.9817 EKtot = 78207.7769 EPtot = -396234.7586 BOND = 1448.2518 ANGLE = 3709.4665 DIHED = 5367.7326 1-4 NB = 1770.0857 1-4 EEL = 24277.3639 VDWAALS = 52072.0216 EELEC = -484879.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 349615.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318027.9039 EKtot = 77893.2754 EPtot = -395921.1793 BOND = 1418.0715 ANGLE = 3638.1606 DIHED = 5354.5369 1-4 NB = 1808.8380 1-4 EEL = 24354.7179 VDWAALS = 52639.0401 EELEC = -485134.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 349616.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318027.1015 EKtot = 77947.8622 EPtot = -395974.9637 BOND = 1361.6286 ANGLE = 3757.0364 DIHED = 5403.4225 1-4 NB = 1781.7387 1-4 EEL = 24299.8586 VDWAALS = 52351.6740 EELEC = -484930.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2688E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 349617.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318026.2210 EKtot = 77916.0686 EPtot = -395942.2896 BOND = 1394.3478 ANGLE = 3762.6119 DIHED = 5388.0175 1-4 NB = 1794.9958 1-4 EEL = 24375.6521 VDWAALS = 52259.8199 EELEC = -484917.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 349618.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318024.9538 EKtot = 78083.4494 EPtot = -396108.4032 BOND = 1359.4454 ANGLE = 3791.8723 DIHED = 5389.6265 1-4 NB = 1782.7343 1-4 EEL = 24323.2903 VDWAALS = 52668.0856 EELEC = -485423.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 349619.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318028.9808 EKtot = 78315.8322 EPtot = -396344.8130 BOND = 1399.0134 ANGLE = 3752.8112 DIHED = 5385.5034 1-4 NB = 1799.5085 1-4 EEL = 24350.2930 VDWAALS = 52203.9943 EELEC = -485235.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 349620.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318026.5662 EKtot = 78383.9341 EPtot = -396410.5003 BOND = 1450.7466 ANGLE = 3657.2011 DIHED = 5405.5764 1-4 NB = 1787.5497 1-4 EEL = 24319.2127 VDWAALS = 52485.9935 EELEC = -485516.7802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 349621.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318028.0456 EKtot = 78026.8088 EPtot = -396054.8544 BOND = 1416.3049 ANGLE = 3770.0630 DIHED = 5375.1636 1-4 NB = 1759.0514 1-4 EEL = 24266.8974 VDWAALS = 52266.3176 EELEC = -484908.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 349622.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318026.8380 EKtot = 78248.7750 EPtot = -396275.6130 BOND = 1353.9719 ANGLE = 3754.4987 DIHED = 5385.6060 1-4 NB = 1770.5686 1-4 EEL = 24325.8058 VDWAALS = 52489.2046 EELEC = -485355.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 349623.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318026.6703 EKtot = 78120.3808 EPtot = -396147.0512 BOND = 1390.7875 ANGLE = 3782.3268 DIHED = 5377.2110 1-4 NB = 1811.1634 1-4 EEL = 24419.2943 VDWAALS = 51986.8330 EELEC = -484914.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 349624.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318026.3236 EKtot = 78119.4339 EPtot = -396145.7575 BOND = 1395.6676 ANGLE = 3782.0944 DIHED = 5388.3998 1-4 NB = 1797.7267 1-4 EEL = 24274.2824 VDWAALS = 52546.4865 EELEC = -485330.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 349625.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.9182 EKtot = 78196.6535 EPtot = -396224.5717 BOND = 1421.6309 ANGLE = 3694.5735 DIHED = 5423.7695 1-4 NB = 1763.4430 1-4 EEL = 24269.2883 VDWAALS = 52408.3687 EELEC = -485205.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 349626.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318027.0363 EKtot = 77968.8793 EPtot = -395995.9156 BOND = 1412.2715 ANGLE = 3746.1464 DIHED = 5416.6362 1-4 NB = 1792.3345 1-4 EEL = 24317.5503 VDWAALS = 52435.9066 EELEC = -485116.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 349627.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318024.6039 EKtot = 78054.5367 EPtot = -396079.1406 BOND = 1392.5606 ANGLE = 3724.1138 DIHED = 5391.0264 1-4 NB = 1797.6990 1-4 EEL = 24372.6338 VDWAALS = 52135.5999 EELEC = -484892.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 349628.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.4293 EKtot = 78250.7701 EPtot = -396278.1994 BOND = 1347.0971 ANGLE = 3725.1031 DIHED = 5388.6048 1-4 NB = 1806.7948 1-4 EEL = 24305.7334 VDWAALS = 52383.0459 EELEC = -485234.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 349629.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318026.2939 EKtot = 78186.4836 EPtot = -396212.7775 BOND = 1439.3741 ANGLE = 3709.8135 DIHED = 5392.8221 1-4 NB = 1754.4973 1-4 EEL = 24290.1156 VDWAALS = 52795.6610 EELEC = -485595.0613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 349630.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318026.6879 EKtot = 77889.4687 EPtot = -395916.1566 BOND = 1345.2649 ANGLE = 3840.5134 DIHED = 5383.2902 1-4 NB = 1788.3857 1-4 EEL = 24304.7737 VDWAALS = 52020.5368 EELEC = -484598.9213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 349631.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318025.4442 EKtot = 77915.8332 EPtot = -395941.2773 BOND = 1395.9887 ANGLE = 3727.8111 DIHED = 5372.4710 1-4 NB = 1776.2215 1-4 EEL = 24368.3150 VDWAALS = 52832.2240 EELEC = -485414.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2834E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 349632.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318026.4464 EKtot = 78453.1611 EPtot = -396479.6075 BOND = 1404.6230 ANGLE = 3669.2463 DIHED = 5370.9821 1-4 NB = 1784.6346 1-4 EEL = 24345.6704 VDWAALS = 52187.7448 EELEC = -485242.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 349633.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318028.4418 EKtot = 78499.0341 EPtot = -396527.4759 BOND = 1365.3938 ANGLE = 3708.7837 DIHED = 5413.9498 1-4 NB = 1800.3510 1-4 EEL = 24300.2652 VDWAALS = 52719.0950 EELEC = -485835.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 349634.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318025.0851 EKtot = 78074.1527 EPtot = -396099.2377 BOND = 1445.5886 ANGLE = 3712.1719 DIHED = 5411.8434 1-4 NB = 1793.9111 1-4 EEL = 24347.6577 VDWAALS = 52087.6434 EELEC = -484898.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 349635.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318027.1424 EKtot = 78415.5353 EPtot = -396442.6777 BOND = 1380.1516 ANGLE = 3721.1873 DIHED = 5389.0949 1-4 NB = 1799.2430 1-4 EEL = 24325.6353 VDWAALS = 52434.1893 EELEC = -485492.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 349636.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318027.0944 EKtot = 78119.1710 EPtot = -396146.2654 BOND = 1440.4993 ANGLE = 3646.0333 DIHED = 5416.9841 1-4 NB = 1782.2111 1-4 EEL = 24351.0147 VDWAALS = 52396.5071 EELEC = -485179.5148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 349637.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318026.4954 EKtot = 78163.2588 EPtot = -396189.7542 BOND = 1382.0393 ANGLE = 3698.1523 DIHED = 5409.0637 1-4 NB = 1793.7446 1-4 EEL = 24358.2812 VDWAALS = 52873.3762 EELEC = -485704.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 349638.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318025.9768 EKtot = 78266.4769 EPtot = -396292.4537 BOND = 1388.7517 ANGLE = 3784.8287 DIHED = 5400.9429 1-4 NB = 1767.6084 1-4 EEL = 24306.7601 VDWAALS = 52617.6235 EELEC = -485558.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 349639.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318025.0699 EKtot = 77898.7325 EPtot = -395923.8024 BOND = 1404.2652 ANGLE = 3763.8007 DIHED = 5388.0498 1-4 NB = 1803.1001 1-4 EEL = 24422.0198 VDWAALS = 52293.7127 EELEC = -484998.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 349640.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.7631 EKtot = 78111.1856 EPtot = -396138.9488 BOND = 1394.6897 ANGLE = 3653.1765 DIHED = 5418.2349 1-4 NB = 1808.3163 1-4 EEL = 24431.1413 VDWAALS = 52462.9791 EELEC = -485307.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 349641.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318026.9063 EKtot = 78230.3524 EPtot = -396257.2587 BOND = 1436.9730 ANGLE = 3707.3125 DIHED = 5335.5111 1-4 NB = 1788.5740 1-4 EEL = 24357.8259 VDWAALS = 52028.3768 EELEC = -484911.8320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 349642.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318027.3641 EKtot = 77794.1743 EPtot = -395821.5384 BOND = 1411.4765 ANGLE = 3765.2423 DIHED = 5431.1267 1-4 NB = 1766.7087 1-4 EEL = 24299.7298 VDWAALS = 52146.7422 EELEC = -484642.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 349643.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318028.0813 EKtot = 78050.9799 EPtot = -396079.0612 BOND = 1384.7820 ANGLE = 3705.7929 DIHED = 5384.0949 1-4 NB = 1794.4268 1-4 EEL = 24304.0908 VDWAALS = 52207.9229 EELEC = -484860.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 349644.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318024.9295 EKtot = 78030.2934 EPtot = -396055.2229 BOND = 1392.6171 ANGLE = 3771.3002 DIHED = 5405.6790 1-4 NB = 1757.3753 1-4 EEL = 24279.2068 VDWAALS = 52685.4382 EELEC = -485346.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 349645.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318025.6710 EKtot = 78376.9299 EPtot = -396402.6009 BOND = 1414.6902 ANGLE = 3768.5705 DIHED = 5385.8459 1-4 NB = 1746.0262 1-4 EEL = 24235.0005 VDWAALS = 52485.7586 EELEC = -485438.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6432E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 349646.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318027.3811 EKtot = 78209.2708 EPtot = -396236.6519 BOND = 1399.8809 ANGLE = 3698.3177 DIHED = 5383.4868 1-4 NB = 1754.0751 1-4 EEL = 24320.1310 VDWAALS = 52310.2692 EELEC = -485102.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 349647.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318027.3214 EKtot = 78246.2606 EPtot = -396273.5821 BOND = 1395.6234 ANGLE = 3658.7814 DIHED = 5389.1402 1-4 NB = 1766.9576 1-4 EEL = 24327.9376 VDWAALS = 52848.8928 EELEC = -485660.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 349648.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.0979 EKtot = 78234.8485 EPtot = -396260.9463 BOND = 1402.6952 ANGLE = 3775.6493 DIHED = 5381.7625 1-4 NB = 1786.0784 1-4 EEL = 24381.4645 VDWAALS = 52593.1289 EELEC = -485581.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 349649.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318024.8196 EKtot = 77992.6975 EPtot = -396017.5171 BOND = 1432.8830 ANGLE = 3712.6577 DIHED = 5416.8240 1-4 NB = 1828.2742 1-4 EEL = 24323.6825 VDWAALS = 52319.3978 EELEC = -485051.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 349650.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318027.5241 EKtot = 77923.4008 EPtot = -395950.9249 BOND = 1390.8914 ANGLE = 3582.4993 DIHED = 5470.2561 1-4 NB = 1800.4000 1-4 EEL = 24414.1160 VDWAALS = 52663.8290 EELEC = -485272.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 349651.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318026.0354 EKtot = 78082.5547 EPtot = -396108.5901 BOND = 1409.7879 ANGLE = 3668.6400 DIHED = 5358.5848 1-4 NB = 1783.0596 1-4 EEL = 24307.5125 VDWAALS = 52747.5029 EELEC = -485383.6778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 349652.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318026.6385 EKtot = 78327.4219 EPtot = -396354.0604 BOND = 1357.8955 ANGLE = 3734.3200 DIHED = 5418.1238 1-4 NB = 1779.2983 1-4 EEL = 24270.3491 VDWAALS = 52959.8278 EELEC = -485873.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 349653.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318026.6286 EKtot = 78039.5545 EPtot = -396066.1831 BOND = 1400.4081 ANGLE = 3732.9861 DIHED = 5371.9947 1-4 NB = 1802.0200 1-4 EEL = 24329.3682 VDWAALS = 52511.8431 EELEC = -485214.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 349654.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318025.0757 EKtot = 78099.9780 EPtot = -396125.0536 BOND = 1400.3754 ANGLE = 3714.5234 DIHED = 5381.1133 1-4 NB = 1787.2605 1-4 EEL = 24353.8724 VDWAALS = 52152.8142 EELEC = -484915.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 349655.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318028.6620 EKtot = 78274.1133 EPtot = -396302.7754 BOND = 1324.8850 ANGLE = 3658.2536 DIHED = 5422.1289 1-4 NB = 1806.8888 1-4 EEL = 24377.3292 VDWAALS = 51746.6218 EELEC = -484638.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 349656.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318026.3454 EKtot = 78324.2891 EPtot = -396350.6345 BOND = 1430.1719 ANGLE = 3662.0859 DIHED = 5375.8693 1-4 NB = 1807.6264 1-4 EEL = 24366.0319 VDWAALS = 52467.5291 EELEC = -485459.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 349657.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318025.7333 EKtot = 78043.3037 EPtot = -396069.0370 BOND = 1366.9608 ANGLE = 3681.4254 DIHED = 5389.3856 1-4 NB = 1816.3318 1-4 EEL = 24383.9768 VDWAALS = 52824.6997 EELEC = -485531.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 349658.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318026.0279 EKtot = 78129.6354 EPtot = -396155.6633 BOND = 1399.8493 ANGLE = 3716.5974 DIHED = 5411.0567 1-4 NB = 1792.9296 1-4 EEL = 24303.5776 VDWAALS = 52890.1451 EELEC = -485669.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 349659.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318026.2277 EKtot = 78043.5319 EPtot = -396069.7597 BOND = 1369.4087 ANGLE = 3726.1304 DIHED = 5393.5535 1-4 NB = 1806.7518 1-4 EEL = 24349.4089 VDWAALS = 52688.0022 EELEC = -485403.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 349660.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318025.7553 EKtot = 78044.3397 EPtot = -396070.0950 BOND = 1352.1866 ANGLE = 3728.8974 DIHED = 5333.9105 1-4 NB = 1800.4046 1-4 EEL = 24326.6494 VDWAALS = 52131.0091 EELEC = -484743.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 349661.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318027.0307 EKtot = 78108.1417 EPtot = -396135.1723 BOND = 1365.2566 ANGLE = 3715.4842 DIHED = 5364.9864 1-4 NB = 1819.4080 1-4 EEL = 24391.4587 VDWAALS = 52034.1316 EELEC = -484825.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 349662.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318025.8712 EKtot = 78024.1776 EPtot = -396050.0489 BOND = 1375.8342 ANGLE = 3764.3724 DIHED = 5367.4530 1-4 NB = 1799.4618 1-4 EEL = 24308.5613 VDWAALS = 52414.8354 EELEC = -485080.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 349663.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318027.4366 EKtot = 78401.5411 EPtot = -396428.9776 BOND = 1369.1731 ANGLE = 3672.2206 DIHED = 5407.2507 1-4 NB = 1806.0161 1-4 EEL = 24415.4768 VDWAALS = 52210.7378 EELEC = -485309.8527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 349664.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318025.8911 EKtot = 78225.7970 EPtot = -396251.6882 BOND = 1394.4940 ANGLE = 3711.4452 DIHED = 5384.8628 1-4 NB = 1774.0229 1-4 EEL = 24376.1283 VDWAALS = 52164.0428 EELEC = -485056.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 349665.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318025.3220 EKtot = 78094.3522 EPtot = -396119.6743 BOND = 1367.4379 ANGLE = 3735.1609 DIHED = 5413.5428 1-4 NB = 1775.2788 1-4 EEL = 24285.1418 VDWAALS = 52333.4108 EELEC = -485029.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 349666.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318025.3410 EKtot = 78071.0124 EPtot = -396096.3534 BOND = 1359.7872 ANGLE = 3739.3710 DIHED = 5377.2142 1-4 NB = 1786.4219 1-4 EEL = 24381.4350 VDWAALS = 52383.6039 EELEC = -485124.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 349667.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318025.7845 EKtot = 78004.8039 EPtot = -396030.5884 BOND = 1449.5452 ANGLE = 3626.7819 DIHED = 5378.3158 1-4 NB = 1791.0622 1-4 EEL = 24321.6560 VDWAALS = 52020.0122 EELEC = -484617.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 349668.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318026.2259 EKtot = 77907.3446 EPtot = -395933.5705 BOND = 1372.8592 ANGLE = 3691.2844 DIHED = 5405.2839 1-4 NB = 1803.2389 1-4 EEL = 24378.0348 VDWAALS = 52145.4309 EELEC = -484729.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 349669.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318026.3404 EKtot = 77954.1490 EPtot = -395980.4895 BOND = 1390.2330 ANGLE = 3713.2777 DIHED = 5391.7694 1-4 NB = 1812.5574 1-4 EEL = 24304.2830 VDWAALS = 52126.0038 EELEC = -484718.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 349670.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318025.6454 EKtot = 77973.2337 EPtot = -395998.8791 BOND = 1355.9390 ANGLE = 3759.6182 DIHED = 5394.1812 1-4 NB = 1815.5316 1-4 EEL = 24376.0580 VDWAALS = 51933.1235 EELEC = -484633.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 349671.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.5339 EKtot = 78232.3965 EPtot = -396259.9305 BOND = 1391.1119 ANGLE = 3587.3708 DIHED = 5388.9524 1-4 NB = 1792.8431 1-4 EEL = 24319.1340 VDWAALS = 52634.6847 EELEC = -485374.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 349672.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318026.9753 EKtot = 77994.5760 EPtot = -396021.5513 BOND = 1338.5726 ANGLE = 3603.4141 DIHED = 5380.1925 1-4 NB = 1833.0855 1-4 EEL = 24352.4938 VDWAALS = 52405.6677 EELEC = -484934.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 349673.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318024.9871 EKtot = 77797.2783 EPtot = -395822.2654 BOND = 1413.4704 ANGLE = 3741.5452 DIHED = 5381.8977 1-4 NB = 1780.1660 1-4 EEL = 24329.9493 VDWAALS = 52061.1457 EELEC = -484530.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 349674.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318025.7608 EKtot = 78078.9021 EPtot = -396104.6628 BOND = 1385.4457 ANGLE = 3762.9886 DIHED = 5415.3649 1-4 NB = 1771.0428 1-4 EEL = 24261.9183 VDWAALS = 52577.9062 EELEC = -485279.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 349675.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318025.8314 EKtot = 78365.1772 EPtot = -396391.0086 BOND = 1335.7344 ANGLE = 3719.4255 DIHED = 5402.9304 1-4 NB = 1797.3720 1-4 EEL = 24302.9129 VDWAALS = 52605.1035 EELEC = -485554.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 349676.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318025.1112 EKtot = 78053.5052 EPtot = -396078.6165 BOND = 1368.9829 ANGLE = 3698.4711 DIHED = 5368.3487 1-4 NB = 1840.5369 1-4 EEL = 24363.5161 VDWAALS = 52094.4079 EELEC = -484812.8801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 349677.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318025.0634 EKtot = 77839.5662 EPtot = -395864.6296 BOND = 1384.8890 ANGLE = 3697.0156 DIHED = 5420.5139 1-4 NB = 1787.8802 1-4 EEL = 24328.9535 VDWAALS = 52308.9304 EELEC = -484792.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 349678.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318025.5537 EKtot = 78190.2188 EPtot = -396215.7725 BOND = 1381.8019 ANGLE = 3682.2311 DIHED = 5373.2180 1-4 NB = 1808.2999 1-4 EEL = 24350.9262 VDWAALS = 52284.5093 EELEC = -485096.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 349679.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318025.8859 EKtot = 78477.1783 EPtot = -396503.0642 BOND = 1384.6248 ANGLE = 3681.3057 DIHED = 5372.1389 1-4 NB = 1796.6640 1-4 EEL = 24351.3213 VDWAALS = 52406.4826 EELEC = -485495.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 349680.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318027.2229 EKtot = 78368.2848 EPtot = -396395.5077 BOND = 1418.0283 ANGLE = 3702.0691 DIHED = 5403.3625 1-4 NB = 1769.1591 1-4 EEL = 24332.8981 VDWAALS = 52767.1825 EELEC = -485788.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 349681.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318024.6222 EKtot = 77917.9380 EPtot = -395942.5602 BOND = 1414.4703 ANGLE = 3754.1190 DIHED = 5428.2239 1-4 NB = 1829.9384 1-4 EEL = 24309.7991 VDWAALS = 52021.2642 EELEC = -484700.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 349682.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318026.1397 EKtot = 78235.4518 EPtot = -396261.5915 BOND = 1449.4469 ANGLE = 3673.5626 DIHED = 5436.5397 1-4 NB = 1762.8785 1-4 EEL = 24333.8303 VDWAALS = 52839.6863 EELEC = -485757.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 349683.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318027.8982 EKtot = 78354.5166 EPtot = -396382.4147 BOND = 1400.6893 ANGLE = 3751.8878 DIHED = 5403.6762 1-4 NB = 1784.0859 1-4 EEL = 24286.8138 VDWAALS = 52376.0342 EELEC = -485385.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 349684.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318025.7048 EKtot = 78232.3608 EPtot = -396258.0655 BOND = 1346.3289 ANGLE = 3738.3930 DIHED = 5425.3257 1-4 NB = 1807.9436 1-4 EEL = 24330.5719 VDWAALS = 52159.1501 EELEC = -485065.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 349685.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318025.0454 EKtot = 78358.6508 EPtot = -396383.6962 BOND = 1388.6239 ANGLE = 3737.4763 DIHED = 5377.6688 1-4 NB = 1787.9832 1-4 EEL = 24280.1989 VDWAALS = 52323.1738 EELEC = -485278.8210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 349686.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.7081 EKtot = 78105.3647 EPtot = -396132.0728 BOND = 1401.4367 ANGLE = 3725.5538 DIHED = 5390.2850 1-4 NB = 1806.5110 1-4 EEL = 24255.3270 VDWAALS = 52723.2234 EELEC = -485434.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 349687.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318024.9316 EKtot = 77831.8261 EPtot = -395856.7577 BOND = 1315.5199 ANGLE = 3741.8117 DIHED = 5433.4072 1-4 NB = 1822.6000 1-4 EEL = 24344.5128 VDWAALS = 52091.0971 EELEC = -484605.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 349688.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318025.7243 EKtot = 78143.2932 EPtot = -396169.0176 BOND = 1429.3992 ANGLE = 3680.3042 DIHED = 5393.3003 1-4 NB = 1823.6432 1-4 EEL = 24373.3567 VDWAALS = 52466.1595 EELEC = -485335.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 349689.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318024.5207 EKtot = 78083.3906 EPtot = -396107.9113 BOND = 1397.4922 ANGLE = 3714.1251 DIHED = 5445.8176 1-4 NB = 1796.5522 1-4 EEL = 24285.4888 VDWAALS = 52280.3223 EELEC = -485027.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 349690.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318024.2550 EKtot = 77918.0880 EPtot = -395942.3430 BOND = 1391.3539 ANGLE = 3695.2264 DIHED = 5412.8217 1-4 NB = 1804.1077 1-4 EEL = 24406.8985 VDWAALS = 51985.5731 EELEC = -484638.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 349691.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318024.9932 EKtot = 78009.7174 EPtot = -396034.7105 BOND = 1408.7468 ANGLE = 3673.6652 DIHED = 5370.2931 1-4 NB = 1767.0211 1-4 EEL = 24308.6671 VDWAALS = 52898.8521 EELEC = -485461.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 349692.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318026.1115 EKtot = 78261.2154 EPtot = -396287.3269 BOND = 1309.9366 ANGLE = 3662.9771 DIHED = 5366.8944 1-4 NB = 1816.0878 1-4 EEL = 24390.3964 VDWAALS = 52372.0266 EELEC = -485205.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 349693.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318023.4280 EKtot = 77800.3363 EPtot = -395823.7643 BOND = 1371.0245 ANGLE = 3721.2070 DIHED = 5387.2448 1-4 NB = 1779.3501 1-4 EEL = 24288.7474 VDWAALS = 52454.7237 EELEC = -484826.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 349694.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318024.9756 EKtot = 78026.2244 EPtot = -396051.2001 BOND = 1373.5792 ANGLE = 3721.1020 DIHED = 5396.8576 1-4 NB = 1795.6120 1-4 EEL = 24290.5108 VDWAALS = 52513.7257 EELEC = -485142.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 349695.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318024.0530 EKtot = 78279.0422 EPtot = -396303.0952 BOND = 1409.9587 ANGLE = 3619.4617 DIHED = 5390.4600 1-4 NB = 1786.2416 1-4 EEL = 24338.4520 VDWAALS = 52752.8122 EELEC = -485600.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 349696.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318025.3444 EKtot = 78212.3175 EPtot = -396237.6619 BOND = 1356.6358 ANGLE = 3755.5195 DIHED = 5378.1024 1-4 NB = 1799.5450 1-4 EEL = 24393.4825 VDWAALS = 52315.3968 EELEC = -485236.3440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 349697.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318024.7430 EKtot = 78436.7730 EPtot = -396461.5160 BOND = 1393.1698 ANGLE = 3668.7187 DIHED = 5376.4645 1-4 NB = 1787.3536 1-4 EEL = 24358.7040 VDWAALS = 52183.6829 EELEC = -485229.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 349698.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318026.2528 EKtot = 78257.7248 EPtot = -396283.9777 BOND = 1336.7626 ANGLE = 3725.9826 DIHED = 5335.1203 1-4 NB = 1805.3557 1-4 EEL = 24400.7249 VDWAALS = 52406.7735 EELEC = -485294.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 349699.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318024.0475 EKtot = 77952.8771 EPtot = -395976.9246 BOND = 1421.1163 ANGLE = 3694.8542 DIHED = 5380.4522 1-4 NB = 1773.8995 1-4 EEL = 24347.0516 VDWAALS = 52316.8967 EELEC = -484911.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 349700.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318025.4882 EKtot = 78346.4434 EPtot = -396371.9316 BOND = 1394.3764 ANGLE = 3727.6471 DIHED = 5366.6910 1-4 NB = 1795.0516 1-4 EEL = 24368.1154 VDWAALS = 52425.8733 EELEC = -485449.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 349701.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318025.7898 EKtot = 77759.7997 EPtot = -395785.5895 BOND = 1399.6235 ANGLE = 3686.7866 DIHED = 5381.0854 1-4 NB = 1772.5785 1-4 EEL = 24313.9921 VDWAALS = 52591.7185 EELEC = -484931.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 349702.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318026.3431 EKtot = 77798.1020 EPtot = -395824.4451 BOND = 1392.2459 ANGLE = 3725.9360 DIHED = 5400.9761 1-4 NB = 1784.5273 1-4 EEL = 24359.3389 VDWAALS = 52862.2452 EELEC = -485349.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 349703.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.0456 EKtot = 78155.7525 EPtot = -396181.7981 BOND = 1380.8999 ANGLE = 3677.0258 DIHED = 5372.3910 1-4 NB = 1834.3703 1-4 EEL = 24407.2932 VDWAALS = 52351.7048 EELEC = -485205.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 349704.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318024.4623 EKtot = 78110.5247 EPtot = -396134.9870 BOND = 1381.1400 ANGLE = 3777.2378 DIHED = 5377.1306 1-4 NB = 1772.5566 1-4 EEL = 24321.8287 VDWAALS = 52742.0444 EELEC = -485506.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 349705.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318026.4902 EKtot = 78113.1962 EPtot = -396139.6864 BOND = 1394.7078 ANGLE = 3670.4606 DIHED = 5440.5153 1-4 NB = 1821.9226 1-4 EEL = 24402.7867 VDWAALS = 52598.9895 EELEC = -485469.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 349706.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318024.9151 EKtot = 78175.3063 EPtot = -396200.2214 BOND = 1428.1365 ANGLE = 3664.7432 DIHED = 5393.7938 1-4 NB = 1802.2937 1-4 EEL = 24366.2799 VDWAALS = 52461.3585 EELEC = -485316.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 349707.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318025.3282 EKtot = 78173.6373 EPtot = -396198.9655 BOND = 1473.1565 ANGLE = 3679.4234 DIHED = 5364.8105 1-4 NB = 1774.8042 1-4 EEL = 24274.7508 VDWAALS = 52646.8675 EELEC = -485412.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 349708.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318025.7209 EKtot = 77973.3864 EPtot = -395999.1073 BOND = 1376.4071 ANGLE = 3776.3709 DIHED = 5400.5915 1-4 NB = 1788.3576 1-4 EEL = 24343.9180 VDWAALS = 53083.1933 EELEC = -485767.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 349709.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318026.5823 EKtot = 78290.8367 EPtot = -396317.4190 BOND = 1333.1342 ANGLE = 3702.2365 DIHED = 5336.1878 1-4 NB = 1825.6568 1-4 EEL = 24394.9077 VDWAALS = 52755.8113 EELEC = -485665.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 349710.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318025.1942 EKtot = 78119.4245 EPtot = -396144.6186 BOND = 1361.7762 ANGLE = 3734.4160 DIHED = 5418.9882 1-4 NB = 1793.1711 1-4 EEL = 24334.7665 VDWAALS = 52366.9230 EELEC = -485154.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 349711.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318025.0990 EKtot = 77867.0953 EPtot = -395892.1943 BOND = 1406.1656 ANGLE = 3646.8466 DIHED = 5416.2149 1-4 NB = 1818.0445 1-4 EEL = 24386.8045 VDWAALS = 52006.2016 EELEC = -484572.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 349712.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318025.6775 EKtot = 78114.5067 EPtot = -396140.1841 BOND = 1424.7017 ANGLE = 3636.0681 DIHED = 5394.8343 1-4 NB = 1823.3482 1-4 EEL = 24369.3247 VDWAALS = 51889.0215 EELEC = -484677.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 349713.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318025.4575 EKtot = 78451.6155 EPtot = -396477.0730 BOND = 1404.1839 ANGLE = 3652.2696 DIHED = 5375.1880 1-4 NB = 1803.8574 1-4 EEL = 24391.0428 VDWAALS = 52315.5446 EELEC = -485419.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 349714.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318026.2862 EKtot = 78089.7936 EPtot = -396116.0798 BOND = 1303.5485 ANGLE = 3668.7716 DIHED = 5409.0056 1-4 NB = 1813.4379 1-4 EEL = 24361.5897 VDWAALS = 52384.2695 EELEC = -485056.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 349715.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318025.3851 EKtot = 78274.2252 EPtot = -396299.6103 BOND = 1368.9829 ANGLE = 3715.3899 DIHED = 5394.2315 1-4 NB = 1785.1580 1-4 EEL = 24388.5983 VDWAALS = 52141.9088 EELEC = -485093.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 349716.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318025.1646 EKtot = 77960.5483 EPtot = -395985.7130 BOND = 1450.4320 ANGLE = 3689.5397 DIHED = 5401.6811 1-4 NB = 1804.4970 1-4 EEL = 24365.1614 VDWAALS = 52500.7512 EELEC = -485197.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 349717.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318025.3758 EKtot = 78071.2032 EPtot = -396096.5790 BOND = 1355.7226 ANGLE = 3624.3251 DIHED = 5352.4653 1-4 NB = 1816.9067 1-4 EEL = 24425.6649 VDWAALS = 51787.7672 EELEC = -484459.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 349718.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318026.4597 EKtot = 78391.2572 EPtot = -396417.7169 BOND = 1327.9855 ANGLE = 3654.6668 DIHED = 5376.4369 1-4 NB = 1770.4571 1-4 EEL = 24371.7199 VDWAALS = 52742.1825 EELEC = -485661.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 349719.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318026.2069 EKtot = 78188.4479 EPtot = -396214.6548 BOND = 1410.0153 ANGLE = 3604.6635 DIHED = 5419.8678 1-4 NB = 1809.7076 1-4 EEL = 24359.2797 VDWAALS = 52401.0203 EELEC = -485219.2090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 349720.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318025.3509 EKtot = 78168.7121 EPtot = -396194.0630 BOND = 1384.4531 ANGLE = 3699.6092 DIHED = 5420.3979 1-4 NB = 1799.0908 1-4 EEL = 24332.8560 VDWAALS = 52740.0217 EELEC = -485570.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 349721.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318023.9696 EKtot = 78047.1609 EPtot = -396071.1305 BOND = 1428.9377 ANGLE = 3745.6090 DIHED = 5376.4262 1-4 NB = 1743.2460 1-4 EEL = 24282.4337 VDWAALS = 52013.5872 EELEC = -484661.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 349722.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318027.4162 EKtot = 78369.2396 EPtot = -396396.6557 BOND = 1434.6144 ANGLE = 3641.9121 DIHED = 5387.3601 1-4 NB = 1741.5917 1-4 EEL = 24237.7233 VDWAALS = 52557.1670 EELEC = -485397.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 349723.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318024.8653 EKtot = 78095.9592 EPtot = -396120.8246 BOND = 1405.6474 ANGLE = 3677.2090 DIHED = 5377.0803 1-4 NB = 1805.2609 1-4 EEL = 24298.5579 VDWAALS = 52189.4834 EELEC = -484874.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 349724.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318023.5235 EKtot = 77984.8570 EPtot = -396008.3804 BOND = 1331.9558 ANGLE = 3618.1590 DIHED = 5393.7084 1-4 NB = 1827.7599 1-4 EEL = 24413.5073 VDWAALS = 52774.3769 EELEC = -485367.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 349725.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318024.7939 EKtot = 77722.0307 EPtot = -395746.8245 BOND = 1375.1744 ANGLE = 3703.5431 DIHED = 5375.1316 1-4 NB = 1794.0959 1-4 EEL = 24317.3742 VDWAALS = 52335.4940 EELEC = -484647.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 349726.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318026.2405 EKtot = 78031.4403 EPtot = -396057.6808 BOND = 1405.5247 ANGLE = 3672.9211 DIHED = 5410.8450 1-4 NB = 1780.2488 1-4 EEL = 24338.1852 VDWAALS = 51878.3358 EELEC = -484543.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 349727.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318027.7437 EKtot = 78114.0313 EPtot = -396141.7749 BOND = 1450.1465 ANGLE = 3674.7753 DIHED = 5394.5960 1-4 NB = 1787.7665 1-4 EEL = 24328.9389 VDWAALS = 52152.9114 EELEC = -484930.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 349728.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318024.9766 EKtot = 78400.6031 EPtot = -396425.5797 BOND = 1392.8286 ANGLE = 3636.7595 DIHED = 5373.3103 1-4 NB = 1796.1209 1-4 EEL = 24416.3749 VDWAALS = 52766.8170 EELEC = -485807.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 349729.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318025.6256 EKtot = 78199.9501 EPtot = -396225.5757 BOND = 1365.6357 ANGLE = 3707.7272 DIHED = 5354.1592 1-4 NB = 1802.0168 1-4 EEL = 24347.4049 VDWAALS = 52365.3930 EELEC = -485167.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 349730.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318026.0886 EKtot = 78206.5343 EPtot = -396232.6229 BOND = 1373.6251 ANGLE = 3754.8940 DIHED = 5328.1062 1-4 NB = 1764.7140 1-4 EEL = 24323.6613 VDWAALS = 52490.2039 EELEC = -485267.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 349731.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318025.8536 EKtot = 78127.2778 EPtot = -396153.1314 BOND = 1391.5241 ANGLE = 3641.4081 DIHED = 5368.3053 1-4 NB = 1821.3957 1-4 EEL = 24368.3593 VDWAALS = 52402.7575 EELEC = -485146.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5405E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 349732.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318024.2895 EKtot = 77719.2394 EPtot = -395743.5288 BOND = 1371.0844 ANGLE = 3685.8878 DIHED = 5350.4005 1-4 NB = 1782.9939 1-4 EEL = 24342.9876 VDWAALS = 52492.1050 EELEC = -484768.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 349733.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318025.9539 EKtot = 78341.8686 EPtot = -396367.8224 BOND = 1407.3190 ANGLE = 3731.2974 DIHED = 5405.8550 1-4 NB = 1771.3190 1-4 EEL = 24323.5041 VDWAALS = 52530.3434 EELEC = -485537.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 349734.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318023.9627 EKtot = 77878.2341 EPtot = -395902.1968 BOND = 1390.7027 ANGLE = 3710.8904 DIHED = 5391.3473 1-4 NB = 1769.7696 1-4 EEL = 24312.2488 VDWAALS = 52297.6360 EELEC = -484774.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 349735.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318025.3908 EKtot = 78233.4580 EPtot = -396258.8489 BOND = 1343.0247 ANGLE = 3664.9721 DIHED = 5362.4658 1-4 NB = 1816.6716 1-4 EEL = 24406.3753 VDWAALS = 52084.1325 EELEC = -484936.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 349736.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318025.5096 EKtot = 77934.4131 EPtot = -395959.9226 BOND = 1345.5366 ANGLE = 3702.1708 DIHED = 5393.6734 1-4 NB = 1795.3524 1-4 EEL = 24361.1960 VDWAALS = 52379.4091 EELEC = -484937.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 349737.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318022.9890 EKtot = 78157.9783 EPtot = -396180.9673 BOND = 1413.6686 ANGLE = 3718.9386 DIHED = 5403.2454 1-4 NB = 1782.1214 1-4 EEL = 24232.6931 VDWAALS = 52538.9530 EELEC = -485270.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 349738.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318024.5413 EKtot = 78155.2880 EPtot = -396179.8293 BOND = 1383.4978 ANGLE = 3651.5496 DIHED = 5437.2248 1-4 NB = 1776.5626 1-4 EEL = 24364.5383 VDWAALS = 52645.1663 EELEC = -485438.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 349739.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318025.3393 EKtot = 78258.1850 EPtot = -396283.5244 BOND = 1385.6662 ANGLE = 3727.0749 DIHED = 5371.1239 1-4 NB = 1794.3897 1-4 EEL = 24368.2843 VDWAALS = 52422.7625 EELEC = -485352.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 349740.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318023.3879 EKtot = 78108.0503 EPtot = -396131.4382 BOND = 1491.3728 ANGLE = 3668.9507 DIHED = 5405.2504 1-4 NB = 1737.1570 1-4 EEL = 24305.4575 VDWAALS = 52306.2131 EELEC = -485045.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 349741.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318024.5996 EKtot = 78158.4878 EPtot = -396183.0874 BOND = 1361.6540 ANGLE = 3711.0149 DIHED = 5421.1953 1-4 NB = 1784.3229 1-4 EEL = 24354.4557 VDWAALS = 52550.1512 EELEC = -485365.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 349742.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318025.5878 EKtot = 78375.9048 EPtot = -396401.4926 BOND = 1370.9031 ANGLE = 3591.7819 DIHED = 5386.2543 1-4 NB = 1776.5530 1-4 EEL = 24337.9866 VDWAALS = 52338.8325 EELEC = -485203.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 349743.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318024.3239 EKtot = 78067.7312 EPtot = -396092.0551 BOND = 1370.1773 ANGLE = 3703.0083 DIHED = 5421.4762 1-4 NB = 1796.2407 1-4 EEL = 24308.1233 VDWAALS = 52889.4126 EELEC = -485580.4936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 349744.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318024.4883 EKtot = 77941.8622 EPtot = -395966.3505 BOND = 1391.1928 ANGLE = 3719.2062 DIHED = 5387.0873 1-4 NB = 1780.6938 1-4 EEL = 24362.1186 VDWAALS = 52164.1138 EELEC = -484770.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 349745.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318025.2161 EKtot = 78341.2193 EPtot = -396366.4354 BOND = 1390.4760 ANGLE = 3708.7591 DIHED = 5347.6522 1-4 NB = 1824.3292 1-4 EEL = 24289.0330 VDWAALS = 53259.2275 EELEC = -486185.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 349746.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318025.7893 EKtot = 78322.6200 EPtot = -396348.4092 BOND = 1428.5005 ANGLE = 3591.3983 DIHED = 5373.2662 1-4 NB = 1766.8189 1-4 EEL = 24217.9521 VDWAALS = 52337.1871 EELEC = -485063.5323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 349747.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318025.1645 EKtot = 78326.8429 EPtot = -396352.0074 BOND = 1328.9980 ANGLE = 3707.3049 DIHED = 5355.3247 1-4 NB = 1834.8652 1-4 EEL = 24378.5671 VDWAALS = 52980.5040 EELEC = -485937.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 349748.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318025.7407 EKtot = 78146.4073 EPtot = -396172.1480 BOND = 1415.8290 ANGLE = 3634.9052 DIHED = 5412.6713 1-4 NB = 1817.8541 1-4 EEL = 24388.3601 VDWAALS = 52512.6450 EELEC = -485354.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 349749.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318025.5288 EKtot = 77942.1344 EPtot = -395967.6632 BOND = 1359.6471 ANGLE = 3676.7465 DIHED = 5400.3627 1-4 NB = 1784.4043 1-4 EEL = 24420.1260 VDWAALS = 52202.4031 EELEC = -484811.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 349750.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318025.6631 EKtot = 78064.4594 EPtot = -396090.1225 BOND = 1389.1490 ANGLE = 3672.0393 DIHED = 5375.1024 1-4 NB = 1790.8785 1-4 EEL = 24400.5964 VDWAALS = 52237.1642 EELEC = -484955.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 349751.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318026.1371 EKtot = 78007.3546 EPtot = -396033.4917 BOND = 1411.3752 ANGLE = 3705.1527 DIHED = 5436.1152 1-4 NB = 1794.8161 1-4 EEL = 24383.5850 VDWAALS = 52142.0135 EELEC = -484906.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 349752.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318025.9182 EKtot = 78227.8497 EPtot = -396253.7680 BOND = 1378.6368 ANGLE = 3724.9016 DIHED = 5363.6841 1-4 NB = 1796.2451 1-4 EEL = 24374.4206 VDWAALS = 52909.2475 EELEC = -485800.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 349753.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318026.2154 EKtot = 78011.2019 EPtot = -396037.4173 BOND = 1429.7439 ANGLE = 3677.4634 DIHED = 5412.3020 1-4 NB = 1783.6849 1-4 EEL = 24345.1485 VDWAALS = 52075.5001 EELEC = -484761.2600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 349754.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318026.8276 EKtot = 78131.7329 EPtot = -396158.5605 BOND = 1406.3644 ANGLE = 3803.4142 DIHED = 5414.9841 1-4 NB = 1781.0949 1-4 EEL = 24265.2356 VDWAALS = 52434.3602 EELEC = -485264.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 349755.000 TEMP(K) = 298.73 PRESS = 0.0 Etot = -318023.7494 EKtot = 77370.4138 EPtot = -395394.1632 BOND = 1406.4080 ANGLE = 3754.5940 DIHED = 5366.5600 1-4 NB = 1775.8767 1-4 EEL = 24303.2602 VDWAALS = 52445.7817 EELEC = -484446.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 349756.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318026.7573 EKtot = 78199.3570 EPtot = -396226.1143 BOND = 1350.6303 ANGLE = 3684.9790 DIHED = 5400.8666 1-4 NB = 1830.9860 1-4 EEL = 24355.7226 VDWAALS = 52182.3430 EELEC = -485031.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 349757.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318025.2941 EKtot = 78327.4531 EPtot = -396352.7472 BOND = 1368.4055 ANGLE = 3681.5808 DIHED = 5409.0646 1-4 NB = 1778.8159 1-4 EEL = 24357.2442 VDWAALS = 52729.5760 EELEC = -485677.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 349758.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318023.2535 EKtot = 77789.9931 EPtot = -395813.2466 BOND = 1349.7211 ANGLE = 3743.1561 DIHED = 5413.3060 1-4 NB = 1774.3884 1-4 EEL = 24353.2978 VDWAALS = 51828.7342 EELEC = -484275.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 349759.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318024.1861 EKtot = 78005.7349 EPtot = -396029.9210 BOND = 1411.8412 ANGLE = 3708.7229 DIHED = 5369.1344 1-4 NB = 1785.2839 1-4 EEL = 24300.2141 VDWAALS = 52424.5586 EELEC = -485029.6762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 349760.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318024.6257 EKtot = 78039.4403 EPtot = -396064.0660 BOND = 1399.4242 ANGLE = 3732.8709 DIHED = 5373.1301 1-4 NB = 1803.6531 1-4 EEL = 24397.5030 VDWAALS = 52724.6622 EELEC = -485495.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 349761.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318024.8636 EKtot = 78132.9850 EPtot = -396157.8487 BOND = 1378.4937 ANGLE = 3686.6196 DIHED = 5419.7377 1-4 NB = 1798.4164 1-4 EEL = 24305.5914 VDWAALS = 51943.6050 EELEC = -484690.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 349762.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318026.2059 EKtot = 77963.9206 EPtot = -395990.1265 BOND = 1429.2466 ANGLE = 3678.8225 DIHED = 5393.7969 1-4 NB = 1793.6579 1-4 EEL = 24330.5733 VDWAALS = 52384.8974 EELEC = -485001.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 349763.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318023.2397 EKtot = 77889.9546 EPtot = -395913.1943 BOND = 1415.6416 ANGLE = 3703.3133 DIHED = 5418.0250 1-4 NB = 1787.2119 1-4 EEL = 24319.3389 VDWAALS = 52574.3634 EELEC = -485131.0884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 349764.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318023.7159 EKtot = 77963.6153 EPtot = -395987.3312 BOND = 1386.4262 ANGLE = 3729.0359 DIHED = 5353.6269 1-4 NB = 1787.5217 1-4 EEL = 24298.5023 VDWAALS = 51970.3935 EELEC = -484512.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 349765.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318024.0127 EKtot = 77731.4465 EPtot = -395755.4592 BOND = 1362.9533 ANGLE = 3779.4958 DIHED = 5401.6654 1-4 NB = 1810.1564 1-4 EEL = 24297.6269 VDWAALS = 53274.9624 EELEC = -485682.3194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 349766.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318025.0604 EKtot = 77951.9991 EPtot = -395977.0596 BOND = 1403.6225 ANGLE = 3677.2135 DIHED = 5406.6597 1-4 NB = 1794.5566 1-4 EEL = 24280.0490 VDWAALS = 52187.3315 EELEC = -484726.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 349767.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318024.9547 EKtot = 77866.9464 EPtot = -395891.9011 BOND = 1341.7988 ANGLE = 3741.1871 DIHED = 5406.7064 1-4 NB = 1782.9428 1-4 EEL = 24318.9082 VDWAALS = 52398.8106 EELEC = -484882.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 349768.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318025.0779 EKtot = 78601.1532 EPtot = -396626.2311 BOND = 1435.2327 ANGLE = 3766.3644 DIHED = 5354.9336 1-4 NB = 1793.3282 1-4 EEL = 24343.7468 VDWAALS = 52576.0730 EELEC = -485895.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 349769.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318024.8814 EKtot = 78321.5303 EPtot = -396346.4117 BOND = 1358.6690 ANGLE = 3736.1666 DIHED = 5412.4345 1-4 NB = 1767.1630 1-4 EEL = 24347.3862 VDWAALS = 53193.0254 EELEC = -486161.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 349770.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318025.2840 EKtot = 77749.2854 EPtot = -395774.5693 BOND = 1421.2551 ANGLE = 3719.9072 DIHED = 5430.6871 1-4 NB = 1770.3234 1-4 EEL = 24311.5549 VDWAALS = 52514.7789 EELEC = -484943.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 349771.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318025.3930 EKtot = 78082.9918 EPtot = -396108.3848 BOND = 1425.7312 ANGLE = 3758.7579 DIHED = 5405.6758 1-4 NB = 1765.8705 1-4 EEL = 24311.2940 VDWAALS = 51986.0583 EELEC = -484761.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 349772.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318024.4310 EKtot = 78126.2444 EPtot = -396150.6754 BOND = 1378.2542 ANGLE = 3737.2128 DIHED = 5393.1728 1-4 NB = 1783.7298 1-4 EEL = 24335.8526 VDWAALS = 52444.7797 EELEC = -485223.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 349773.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318024.9763 EKtot = 78069.7733 EPtot = -396094.7496 BOND = 1398.3422 ANGLE = 3698.8897 DIHED = 5363.7086 1-4 NB = 1804.0194 1-4 EEL = 24347.8145 VDWAALS = 52615.0133 EELEC = -485322.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 349774.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318025.6591 EKtot = 78093.7718 EPtot = -396119.4310 BOND = 1392.9629 ANGLE = 3703.8732 DIHED = 5399.4080 1-4 NB = 1798.0430 1-4 EEL = 24337.6607 VDWAALS = 52792.2166 EELEC = -485543.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 349775.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318024.7483 EKtot = 78009.0236 EPtot = -396033.7719 BOND = 1466.3665 ANGLE = 3666.1081 DIHED = 5377.7571 1-4 NB = 1812.1925 1-4 EEL = 24233.6113 VDWAALS = 51969.6840 EELEC = -484559.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 349776.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318024.8737 EKtot = 78005.2366 EPtot = -396030.1104 BOND = 1379.7939 ANGLE = 3703.1555 DIHED = 5367.0344 1-4 NB = 1784.4191 1-4 EEL = 24255.0253 VDWAALS = 52463.5759 EELEC = -484983.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 349777.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318025.3573 EKtot = 78063.3099 EPtot = -396088.6672 BOND = 1407.6703 ANGLE = 3767.7722 DIHED = 5403.1256 1-4 NB = 1775.0838 1-4 EEL = 24331.1125 VDWAALS = 52647.4697 EELEC = -485420.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 349778.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318025.7896 EKtot = 77875.4417 EPtot = -395901.2313 BOND = 1430.5083 ANGLE = 3667.3697 DIHED = 5390.5769 1-4 NB = 1818.7656 1-4 EEL = 24390.0222 VDWAALS = 51922.1751 EELEC = -484520.6492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 349779.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318025.7425 EKtot = 78181.5424 EPtot = -396207.2849 BOND = 1375.4117 ANGLE = 3662.0572 DIHED = 5404.4010 1-4 NB = 1781.8196 1-4 EEL = 24350.4927 VDWAALS = 52635.5129 EELEC = -485416.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 349780.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318025.7962 EKtot = 77969.2405 EPtot = -395995.0368 BOND = 1422.2015 ANGLE = 3698.7427 DIHED = 5405.8809 1-4 NB = 1819.3237 1-4 EEL = 24338.8575 VDWAALS = 52183.8593 EELEC = -484863.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 349781.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318027.0985 EKtot = 78290.3865 EPtot = -396317.4850 BOND = 1445.2834 ANGLE = 3673.3047 DIHED = 5358.8732 1-4 NB = 1790.0751 1-4 EEL = 24337.4224 VDWAALS = 53064.3333 EELEC = -485986.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 349782.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318024.7061 EKtot = 78266.3456 EPtot = -396291.0516 BOND = 1424.5105 ANGLE = 3682.9097 DIHED = 5361.1232 1-4 NB = 1763.0187 1-4 EEL = 24314.6936 VDWAALS = 52568.9056 EELEC = -485406.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 349783.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318023.8726 EKtot = 77940.3954 EPtot = -395964.2681 BOND = 1414.2288 ANGLE = 3702.9871 DIHED = 5362.6957 1-4 NB = 1786.1705 1-4 EEL = 24288.9430 VDWAALS = 52677.6396 EELEC = -485196.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 349784.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318023.7207 EKtot = 77928.2838 EPtot = -395952.0045 BOND = 1435.7502 ANGLE = 3780.3441 DIHED = 5373.3270 1-4 NB = 1770.1922 1-4 EEL = 24346.6174 VDWAALS = 52854.4835 EELEC = -485512.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5597E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 349785.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318027.3961 EKtot = 78350.4482 EPtot = -396377.8442 BOND = 1398.2262 ANGLE = 3737.5639 DIHED = 5380.5180 1-4 NB = 1769.8305 1-4 EEL = 24351.3885 VDWAALS = 52081.6685 EELEC = -485097.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 349786.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318025.6689 EKtot = 78248.1848 EPtot = -396273.8536 BOND = 1410.0963 ANGLE = 3676.0657 DIHED = 5382.3270 1-4 NB = 1796.4311 1-4 EEL = 24376.5137 VDWAALS = 52743.0593 EELEC = -485658.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 349787.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318026.2114 EKtot = 78219.4407 EPtot = -396245.6520 BOND = 1383.9811 ANGLE = 3687.6640 DIHED = 5385.4888 1-4 NB = 1767.9124 1-4 EEL = 24325.8436 VDWAALS = 52236.0907 EELEC = -485032.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 349788.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318025.9760 EKtot = 78158.7666 EPtot = -396184.7426 BOND = 1376.2270 ANGLE = 3717.1827 DIHED = 5363.8978 1-4 NB = 1803.7832 1-4 EEL = 24325.6498 VDWAALS = 52827.7694 EELEC = -485599.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 349789.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318025.5206 EKtot = 78235.2186 EPtot = -396260.7392 BOND = 1390.9634 ANGLE = 3754.3937 DIHED = 5363.7493 1-4 NB = 1783.7718 1-4 EEL = 24297.7903 VDWAALS = 52708.9808 EELEC = -485560.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 349790.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318027.1517 EKtot = 78398.7087 EPtot = -396425.8605 BOND = 1384.1381 ANGLE = 3706.5270 DIHED = 5440.8025 1-4 NB = 1786.3987 1-4 EEL = 24382.1247 VDWAALS = 52564.9269 EELEC = -485690.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 349791.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318025.4120 EKtot = 78136.2395 EPtot = -396161.6516 BOND = 1372.7917 ANGLE = 3653.7400 DIHED = 5353.1188 1-4 NB = 1799.5214 1-4 EEL = 24355.6472 VDWAALS = 51518.9087 EELEC = -484215.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 349792.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318023.7828 EKtot = 77887.1412 EPtot = -395910.9240 BOND = 1340.7764 ANGLE = 3763.3753 DIHED = 5404.2080 1-4 NB = 1794.2727 1-4 EEL = 24326.7596 VDWAALS = 52238.1204 EELEC = -484778.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 349793.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318023.8790 EKtot = 77907.3881 EPtot = -395931.2671 BOND = 1351.0556 ANGLE = 3713.2204 DIHED = 5403.8273 1-4 NB = 1803.9553 1-4 EEL = 24380.5849 VDWAALS = 52524.9993 EELEC = -485108.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 349794.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318025.1834 EKtot = 78040.7402 EPtot = -396065.9236 BOND = 1362.3124 ANGLE = 3707.5754 DIHED = 5399.9878 1-4 NB = 1795.0481 1-4 EEL = 24332.4477 VDWAALS = 52305.0857 EELEC = -484968.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 349795.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318027.7610 EKtot = 78324.7485 EPtot = -396352.5096 BOND = 1392.8961 ANGLE = 3671.2164 DIHED = 5439.8873 1-4 NB = 1778.1845 1-4 EEL = 24360.4805 VDWAALS = 52493.0890 EELEC = -485488.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6173E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 349796.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318025.3932 EKtot = 78075.2700 EPtot = -396100.6632 BOND = 1425.3226 ANGLE = 3683.4757 DIHED = 5416.3206 1-4 NB = 1785.4574 1-4 EEL = 24276.8702 VDWAALS = 53089.3482 EELEC = -485777.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 349797.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318025.2922 EKtot = 78124.3485 EPtot = -396149.6407 BOND = 1388.9045 ANGLE = 3711.6982 DIHED = 5390.4277 1-4 NB = 1808.8417 1-4 EEL = 24322.9650 VDWAALS = 52510.5721 EELEC = -485283.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 349798.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.3932 EKtot = 78214.7841 EPtot = -396241.1773 BOND = 1424.1364 ANGLE = 3742.1968 DIHED = 5365.8876 1-4 NB = 1759.1050 1-4 EEL = 24342.0862 VDWAALS = 52033.4959 EELEC = -484908.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 349799.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318024.6500 EKtot = 78326.0879 EPtot = -396350.7379 BOND = 1421.7984 ANGLE = 3771.4511 DIHED = 5401.0263 1-4 NB = 1788.6958 1-4 EEL = 24289.7936 VDWAALS = 52225.8200 EELEC = -485249.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 349800.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318025.2852 EKtot = 78304.2434 EPtot = -396329.5285 BOND = 1470.4547 ANGLE = 3690.2604 DIHED = 5359.9269 1-4 NB = 1782.0440 1-4 EEL = 24310.2323 VDWAALS = 52028.2980 EELEC = -484970.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3119E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 349800.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318026.3397 EKtot = 78138.7975 EPtot = -396165.1372 BOND = 1394.5386 ANGLE = 3706.1767 DIHED = 5394.1045 1-4 NB = 1792.8750 1-4 EEL = 24351.8430 VDWAALS = 52421.4295 EELEC = -485226.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 349800.000 TEMP(K) = 0.66 PRESS = 0.0 Etot = 1.0354 EKtot = 170.2418 EPtot = 170.5737 BOND = 29.7309 ANGLE = 46.1173 DIHED = 25.6526 1-4 NB = 18.5145 1-4 EEL = 43.6049 VDWAALS = 307.7415 EELEC = 376.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1137 Ewald error estimate: 0.4420E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9123.73 30.89 | Nonbond 19669.75 66.60 | Bond 3.79 0.01 | Angle 28.77 0.10 | Dihedral 114.08 0.39 | Shake 169.25 0.57 | RunMD 421.98 1.43 | Other 1.18 0.00 | ------------------------------ | Total 29532.54 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 895.24 3.03 | Build List 917.31 3.11 | --------------------------------- | Total 1812.56 6.14 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11373.54 38.51 | Exclude Masked 233.82 0.79 | Other 1238.41 4.19 | --------------------------------- | Total 12845.77 43.50 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 367.52 1.24 | Grid Charges 292.04 0.99 | Scalar Sum 1308.94 4.43 | Gradient Sum 464.71 1.57 | FFT 2521.68 8.54 | --------------------------------- | Total 4954.90 16.78 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.29 0.16 | Image Reassign 9.67 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.03 0.19 | Master Setup CPU time: 1.03 seconds | Master NonSetup CPU time: 30995.41 seconds | Master Total CPU time: 30996.45 seconds 8.61 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31078 seconds | Master Total wall time: 31079 seconds 8.63 hours