------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/13/2008 at 11:00:00 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod162.out | INPCRD: 123_1SVT_chainA_apo_prod161.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod162.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod162.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 =159800.000 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 3924115 | Nonbonded Pairs Initial Allocation: 628862 | Running AMBER/MPI version on 160 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) = 159801.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318196.9306 EKtot = 78228.3580 EPtot = -396425.2885 BOND = 1439.0718 ANGLE = 3795.4940 DIHED = 5418.3245 1-4 NB = 1764.3133 1-4 EEL = 24294.6911 VDWAALS = 52622.4533 EELEC = -485759.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 159802.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318199.0048 EKtot = 78155.5429 EPtot = -396354.5477 BOND = 1420.1681 ANGLE = 3672.0981 DIHED = 5373.7575 1-4 NB = 1791.0422 1-4 EEL = 24400.4967 VDWAALS = 52203.9659 EELEC = -485216.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 159803.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318195.2189 EKtot = 77759.3517 EPtot = -395954.5706 BOND = 1436.4202 ANGLE = 3747.1529 DIHED = 5385.4916 1-4 NB = 1814.7261 1-4 EEL = 24422.5513 VDWAALS = 52472.8845 EELEC = -485233.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 159804.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318197.4225 EKtot = 78109.8925 EPtot = -396307.3150 BOND = 1374.0042 ANGLE = 3740.6148 DIHED = 5432.3305 1-4 NB = 1805.9802 1-4 EEL = 24417.5037 VDWAALS = 52204.4490 EELEC = -485282.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 159805.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318196.7074 EKtot = 78532.3484 EPtot = -396729.0557 BOND = 1420.2073 ANGLE = 3733.3346 DIHED = 5380.3428 1-4 NB = 1801.8600 1-4 EEL = 24384.3626 VDWAALS = 52272.8960 EELEC = -485722.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 159806.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318196.7055 EKtot = 78022.4728 EPtot = -396219.1783 BOND = 1433.3963 ANGLE = 3712.2098 DIHED = 5353.7924 1-4 NB = 1775.0942 1-4 EEL = 24384.0871 VDWAALS = 52702.6725 EELEC = -485580.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 159807.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318194.9607 EKtot = 78170.7216 EPtot = -396365.6823 BOND = 1390.9210 ANGLE = 3742.5764 DIHED = 5386.8273 1-4 NB = 1804.5136 1-4 EEL = 24471.3194 VDWAALS = 52378.1700 EELEC = -485540.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 159808.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318197.0542 EKtot = 78172.7140 EPtot = -396369.7682 BOND = 1440.4619 ANGLE = 3739.3596 DIHED = 5376.9122 1-4 NB = 1799.4061 1-4 EEL = 24377.5185 VDWAALS = 51989.5579 EELEC = -485092.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 159809.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318195.6855 EKtot = 78143.3965 EPtot = -396339.0820 BOND = 1354.8488 ANGLE = 3714.2917 DIHED = 5416.0772 1-4 NB = 1802.0264 1-4 EEL = 24387.1647 VDWAALS = 52158.9725 EELEC = -485172.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 159810.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318195.5178 EKtot = 77857.7578 EPtot = -396053.2756 BOND = 1427.3907 ANGLE = 3687.9155 DIHED = 5394.3180 1-4 NB = 1803.8234 1-4 EEL = 24418.3212 VDWAALS = 52585.6784 EELEC = -485370.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 159811.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.5649 EKtot = 78069.5667 EPtot = -396265.1316 BOND = 1387.3110 ANGLE = 3805.9327 DIHED = 5433.7905 1-4 NB = 1783.7186 1-4 EEL = 24375.4667 VDWAALS = 52502.6134 EELEC = -485553.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 159812.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.6011 EKtot = 78089.9471 EPtot = -396285.5482 BOND = 1360.9227 ANGLE = 3678.2176 DIHED = 5446.3478 1-4 NB = 1815.1774 1-4 EEL = 24420.2252 VDWAALS = 52408.3159 EELEC = -485414.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 159813.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318196.2526 EKtot = 78048.3840 EPtot = -396244.6366 BOND = 1444.8181 ANGLE = 3659.4823 DIHED = 5369.2292 1-4 NB = 1796.5904 1-4 EEL = 24368.7367 VDWAALS = 52244.0502 EELEC = -485127.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 159814.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318195.3450 EKtot = 78246.6404 EPtot = -396441.9854 BOND = 1385.7595 ANGLE = 3784.4336 DIHED = 5370.6623 1-4 NB = 1791.1463 1-4 EEL = 24381.1795 VDWAALS = 52275.9553 EELEC = -485431.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 159815.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318195.9598 EKtot = 78149.7778 EPtot = -396345.7376 BOND = 1355.9007 ANGLE = 3734.3221 DIHED = 5406.3332 1-4 NB = 1779.9609 1-4 EEL = 24357.2692 VDWAALS = 52058.7502 EELEC = -485038.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 159816.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318196.1645 EKtot = 77773.0414 EPtot = -395969.2059 BOND = 1387.6567 ANGLE = 3760.6577 DIHED = 5386.1715 1-4 NB = 1821.9499 1-4 EEL = 24448.3395 VDWAALS = 52281.9274 EELEC = -485055.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 159817.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318197.1049 EKtot = 78273.5269 EPtot = -396470.6318 BOND = 1420.2859 ANGLE = 3761.6896 DIHED = 5419.3379 1-4 NB = 1751.6646 1-4 EEL = 24370.9557 VDWAALS = 52577.1511 EELEC = -485771.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 159818.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318197.0261 EKtot = 78081.1497 EPtot = -396278.1759 BOND = 1371.9140 ANGLE = 3689.4995 DIHED = 5403.5799 1-4 NB = 1824.3693 1-4 EEL = 24399.5204 VDWAALS = 52330.3919 EELEC = -485297.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 159819.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.6737 EKtot = 78067.5463 EPtot = -396264.2200 BOND = 1483.2453 ANGLE = 3669.3922 DIHED = 5420.2822 1-4 NB = 1774.7683 1-4 EEL = 24377.7282 VDWAALS = 52326.5576 EELEC = -485316.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 159820.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318195.4504 EKtot = 78101.3484 EPtot = -396296.7988 BOND = 1440.0541 ANGLE = 3704.5171 DIHED = 5377.8769 1-4 NB = 1782.1505 1-4 EEL = 24423.5426 VDWAALS = 52306.5394 EELEC = -485331.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 159821.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.8657 EKtot = 78184.2859 EPtot = -396381.1516 BOND = 1415.5859 ANGLE = 3634.3647 DIHED = 5412.7491 1-4 NB = 1757.3564 1-4 EEL = 24413.8054 VDWAALS = 52367.1239 EELEC = -485382.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 159822.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318196.1494 EKtot = 77872.8135 EPtot = -396068.9629 BOND = 1381.9642 ANGLE = 3744.4484 DIHED = 5431.0815 1-4 NB = 1776.7040 1-4 EEL = 24443.6900 VDWAALS = 52611.2494 EELEC = -485458.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 159823.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318195.8509 EKtot = 77701.9987 EPtot = -395897.8497 BOND = 1390.2651 ANGLE = 3699.9978 DIHED = 5416.8799 1-4 NB = 1816.3984 1-4 EEL = 24416.1742 VDWAALS = 52169.7310 EELEC = -484807.2961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 159824.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318195.1915 EKtot = 78265.8737 EPtot = -396461.0652 BOND = 1400.2463 ANGLE = 3702.3093 DIHED = 5431.3551 1-4 NB = 1784.2882 1-4 EEL = 24451.0114 VDWAALS = 52369.1500 EELEC = -485599.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 159825.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318197.2961 EKtot = 77961.5116 EPtot = -396158.8077 BOND = 1437.6360 ANGLE = 3638.2760 DIHED = 5418.7789 1-4 NB = 1766.0348 1-4 EEL = 24338.8863 VDWAALS = 52426.8180 EELEC = -485185.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 159826.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318197.6117 EKtot = 78249.9385 EPtot = -396447.5502 BOND = 1405.4044 ANGLE = 3685.3686 DIHED = 5420.7692 1-4 NB = 1771.5269 1-4 EEL = 24392.6866 VDWAALS = 52939.5650 EELEC = -486062.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 159827.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318196.5922 EKtot = 78011.7677 EPtot = -396208.3599 BOND = 1385.2218 ANGLE = 3721.0352 DIHED = 5416.6448 1-4 NB = 1781.7529 1-4 EEL = 24433.9468 VDWAALS = 52219.3249 EELEC = -485166.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 159828.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318195.2288 EKtot = 77823.9297 EPtot = -396019.1586 BOND = 1405.1456 ANGLE = 3797.1227 DIHED = 5454.2826 1-4 NB = 1797.7319 1-4 EEL = 24348.6823 VDWAALS = 52418.5350 EELEC = -485240.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 159829.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318196.4625 EKtot = 78282.5232 EPtot = -396478.9857 BOND = 1412.9792 ANGLE = 3736.6136 DIHED = 5430.2126 1-4 NB = 1786.5251 1-4 EEL = 24388.0049 VDWAALS = 52371.7723 EELEC = -485605.0935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 159830.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318196.9793 EKtot = 78227.4772 EPtot = -396424.4564 BOND = 1435.5681 ANGLE = 3736.3177 DIHED = 5381.4417 1-4 NB = 1790.2474 1-4 EEL = 24379.1901 VDWAALS = 52814.4963 EELEC = -485961.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 159831.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.0738 EKtot = 78137.1167 EPtot = -396333.1906 BOND = 1418.2991 ANGLE = 3665.1391 DIHED = 5434.3183 1-4 NB = 1828.0891 1-4 EEL = 24438.3571 VDWAALS = 52336.5015 EELEC = -485453.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 159832.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318196.7066 EKtot = 78346.6816 EPtot = -396543.3882 BOND = 1384.2251 ANGLE = 3739.2857 DIHED = 5422.4517 1-4 NB = 1787.0207 1-4 EEL = 24383.5717 VDWAALS = 52780.3318 EELEC = -486040.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 159833.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318196.3259 EKtot = 78307.1009 EPtot = -396503.4267 BOND = 1357.8571 ANGLE = 3753.7522 DIHED = 5400.8841 1-4 NB = 1771.1226 1-4 EEL = 24436.3438 VDWAALS = 52595.5616 EELEC = -485818.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 159834.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318195.9039 EKtot = 78074.9918 EPtot = -396270.8957 BOND = 1381.7832 ANGLE = 3679.8334 DIHED = 5384.1717 1-4 NB = 1784.7191 1-4 EEL = 24419.5185 VDWAALS = 52591.3700 EELEC = -485512.2916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 159835.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318197.3063 EKtot = 78009.3781 EPtot = -396206.6844 BOND = 1373.4893 ANGLE = 3744.4087 DIHED = 5402.2211 1-4 NB = 1784.4801 1-4 EEL = 24343.3748 VDWAALS = 52214.1011 EELEC = -485068.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 159836.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.4833 EKtot = 78138.4937 EPtot = -396333.9771 BOND = 1373.3525 ANGLE = 3745.9240 DIHED = 5361.4904 1-4 NB = 1803.6786 1-4 EEL = 24377.3082 VDWAALS = 52609.1582 EELEC = -485604.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 159837.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318197.0215 EKtot = 78106.8204 EPtot = -396303.8419 BOND = 1379.2805 ANGLE = 3616.5749 DIHED = 5411.9940 1-4 NB = 1775.0255 1-4 EEL = 24447.7075 VDWAALS = 52575.5848 EELEC = -485510.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 159838.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318196.2372 EKtot = 78249.7502 EPtot = -396445.9875 BOND = 1375.1196 ANGLE = 3682.9118 DIHED = 5413.3752 1-4 NB = 1791.1692 1-4 EEL = 24391.8920 VDWAALS = 52415.3292 EELEC = -485515.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 159839.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318196.4075 EKtot = 78228.3129 EPtot = -396424.7205 BOND = 1395.6990 ANGLE = 3710.9387 DIHED = 5387.5644 1-4 NB = 1781.6544 1-4 EEL = 24392.8468 VDWAALS = 53201.0347 EELEC = -486294.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 159840.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.0612 EKtot = 78090.1494 EPtot = -396286.2106 BOND = 1381.4248 ANGLE = 3759.9344 DIHED = 5374.6022 1-4 NB = 1791.1810 1-4 EEL = 24428.5368 VDWAALS = 51972.2025 EELEC = -484994.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 159841.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318196.5559 EKtot = 78213.7666 EPtot = -396410.3225 BOND = 1414.8040 ANGLE = 3653.0618 DIHED = 5406.5818 1-4 NB = 1780.6418 1-4 EEL = 24337.1459 VDWAALS = 52264.2208 EELEC = -485266.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 159842.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318194.5472 EKtot = 78060.4142 EPtot = -396254.9615 BOND = 1425.2463 ANGLE = 3734.9595 DIHED = 5421.8193 1-4 NB = 1784.2228 1-4 EEL = 24510.3386 VDWAALS = 52636.2682 EELEC = -485767.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 159843.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318194.2689 EKtot = 77889.3466 EPtot = -396083.6155 BOND = 1379.5708 ANGLE = 3649.5604 DIHED = 5371.0600 1-4 NB = 1781.9879 1-4 EEL = 24465.6184 VDWAALS = 52666.9618 EELEC = -485398.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 159844.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318194.8973 EKtot = 77928.5782 EPtot = -396123.4755 BOND = 1392.3485 ANGLE = 3748.6323 DIHED = 5422.7104 1-4 NB = 1768.1749 1-4 EEL = 24382.9053 VDWAALS = 52097.2807 EELEC = -484935.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 159845.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318195.1482 EKtot = 78101.7114 EPtot = -396296.8595 BOND = 1428.8355 ANGLE = 3773.7763 DIHED = 5400.7805 1-4 NB = 1771.7105 1-4 EEL = 24425.8414 VDWAALS = 52925.3219 EELEC = -486023.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 159846.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318195.5952 EKtot = 77722.0234 EPtot = -395917.6187 BOND = 1389.6087 ANGLE = 3695.2159 DIHED = 5377.2785 1-4 NB = 1809.5547 1-4 EEL = 24358.8812 VDWAALS = 52240.3604 EELEC = -484788.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 159847.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.0324 EKtot = 78057.6484 EPtot = -396253.6808 BOND = 1380.6205 ANGLE = 3681.6330 DIHED = 5437.4517 1-4 NB = 1784.3873 1-4 EEL = 24408.1738 VDWAALS = 52085.9187 EELEC = -485031.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 159848.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318196.2235 EKtot = 78243.6953 EPtot = -396439.9189 BOND = 1388.7431 ANGLE = 3725.9593 DIHED = 5411.3255 1-4 NB = 1775.3430 1-4 EEL = 24357.6712 VDWAALS = 52234.2426 EELEC = -485333.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 159849.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318194.9131 EKtot = 77974.4708 EPtot = -396169.3839 BOND = 1376.5966 ANGLE = 3666.6309 DIHED = 5404.3640 1-4 NB = 1786.2468 1-4 EEL = 24414.0439 VDWAALS = 52205.5840 EELEC = -485022.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 159850.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318194.4943 EKtot = 77955.5692 EPtot = -396150.0635 BOND = 1458.2308 ANGLE = 3717.1733 DIHED = 5423.7434 1-4 NB = 1791.2237 1-4 EEL = 24308.9960 VDWAALS = 52914.7201 EELEC = -485764.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 159851.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318195.5391 EKtot = 78080.5256 EPtot = -396276.0647 BOND = 1418.9983 ANGLE = 3676.4835 DIHED = 5422.5022 1-4 NB = 1754.8502 1-4 EEL = 24352.3942 VDWAALS = 52296.7128 EELEC = -485198.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 159852.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318195.5144 EKtot = 78271.0107 EPtot = -396466.5251 BOND = 1357.0898 ANGLE = 3693.5296 DIHED = 5415.7881 1-4 NB = 1769.6509 1-4 EEL = 24375.2646 VDWAALS = 53039.6070 EELEC = -486117.4551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 159853.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318197.4512 EKtot = 78111.2994 EPtot = -396308.7505 BOND = 1440.6337 ANGLE = 3726.0006 DIHED = 5392.3843 1-4 NB = 1740.2296 1-4 EEL = 24357.5014 VDWAALS = 52130.2146 EELEC = -485095.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 159854.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318196.4074 EKtot = 78324.5168 EPtot = -396520.9242 BOND = 1376.6625 ANGLE = 3733.7736 DIHED = 5465.1303 1-4 NB = 1808.8778 1-4 EEL = 24357.2299 VDWAALS = 52661.2666 EELEC = -485923.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 159855.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.8416 EKtot = 78093.9996 EPtot = -396290.8412 BOND = 1466.7590 ANGLE = 3670.6688 DIHED = 5399.6286 1-4 NB = 1764.6370 1-4 EEL = 24380.8683 VDWAALS = 52759.2537 EELEC = -485732.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 159856.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.0099 EKtot = 78199.7212 EPtot = -396395.7311 BOND = 1367.1124 ANGLE = 3714.5413 DIHED = 5427.0069 1-4 NB = 1805.4776 1-4 EEL = 24351.1964 VDWAALS = 52763.5072 EELEC = -485824.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 159857.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318197.4007 EKtot = 77953.8000 EPtot = -396151.2007 BOND = 1374.6252 ANGLE = 3615.6107 DIHED = 5430.8131 1-4 NB = 1778.5703 1-4 EEL = 24436.4898 VDWAALS = 52189.9367 EELEC = -484977.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 159858.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.4140 EKtot = 77995.4737 EPtot = -396191.8877 BOND = 1375.4653 ANGLE = 3711.7156 DIHED = 5391.6174 1-4 NB = 1796.5310 1-4 EEL = 24465.2490 VDWAALS = 52156.6600 EELEC = -485089.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 159859.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318199.9722 EKtot = 78259.8669 EPtot = -396459.8391 BOND = 1346.5705 ANGLE = 3581.9633 DIHED = 5374.8625 1-4 NB = 1780.0902 1-4 EEL = 24427.3354 VDWAALS = 52351.4537 EELEC = -485322.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 159860.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318195.6439 EKtot = 78297.9514 EPtot = -396493.5954 BOND = 1415.2831 ANGLE = 3637.5005 DIHED = 5376.2044 1-4 NB = 1777.6767 1-4 EEL = 24402.9277 VDWAALS = 52464.8318 EELEC = -485568.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 159861.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318195.9672 EKtot = 77882.3931 EPtot = -396078.3603 BOND = 1360.4874 ANGLE = 3709.9232 DIHED = 5387.6496 1-4 NB = 1797.9018 1-4 EEL = 24359.1724 VDWAALS = 51951.9979 EELEC = -484645.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 159862.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318195.6969 EKtot = 77837.1812 EPtot = -396032.8781 BOND = 1347.5381 ANGLE = 3772.1993 DIHED = 5381.4141 1-4 NB = 1788.5224 1-4 EEL = 24395.8583 VDWAALS = 52123.1746 EELEC = -484841.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 159863.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.8465 EKtot = 78185.7950 EPtot = -396382.6415 BOND = 1395.8539 ANGLE = 3679.5465 DIHED = 5394.0019 1-4 NB = 1780.6083 1-4 EEL = 24317.7183 VDWAALS = 52552.4393 EELEC = -485502.8097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 159864.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318194.9138 EKtot = 77888.4036 EPtot = -396083.3174 BOND = 1434.4569 ANGLE = 3667.3744 DIHED = 5422.1522 1-4 NB = 1783.4949 1-4 EEL = 24347.2279 VDWAALS = 52579.0520 EELEC = -485317.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 159865.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318196.5216 EKtot = 78222.3726 EPtot = -396418.8942 BOND = 1418.4109 ANGLE = 3847.6776 DIHED = 5421.6252 1-4 NB = 1759.2877 1-4 EEL = 24308.6531 VDWAALS = 52574.1788 EELEC = -485748.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 159866.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318196.7574 EKtot = 78000.0538 EPtot = -396196.8112 BOND = 1371.1945 ANGLE = 3678.4441 DIHED = 5419.2221 1-4 NB = 1776.0358 1-4 EEL = 24442.6162 VDWAALS = 52783.5025 EELEC = -485667.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 159867.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.2896 EKtot = 78224.1588 EPtot = -396420.4485 BOND = 1400.0373 ANGLE = 3721.5189 DIHED = 5422.3836 1-4 NB = 1760.0665 1-4 EEL = 24349.2962 VDWAALS = 52066.8241 EELEC = -485140.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 159868.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318196.1697 EKtot = 77936.1925 EPtot = -396132.3623 BOND = 1331.8196 ANGLE = 3696.1259 DIHED = 5429.6199 1-4 NB = 1818.1457 1-4 EEL = 24426.3139 VDWAALS = 52579.4009 EELEC = -485413.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 159869.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.7153 EKtot = 78068.6062 EPtot = -396264.3215 BOND = 1343.4790 ANGLE = 3585.2615 DIHED = 5443.8811 1-4 NB = 1776.8131 1-4 EEL = 24407.9817 VDWAALS = 52681.3388 EELEC = -485503.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 159870.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318195.7876 EKtot = 78264.1652 EPtot = -396459.9527 BOND = 1387.3551 ANGLE = 3639.2865 DIHED = 5378.8582 1-4 NB = 1755.5239 1-4 EEL = 24341.8400 VDWAALS = 52074.2462 EELEC = -485037.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 159871.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318197.4731 EKtot = 78210.0695 EPtot = -396407.5426 BOND = 1399.1603 ANGLE = 3627.7330 DIHED = 5352.7895 1-4 NB = 1772.2851 1-4 EEL = 24437.8206 VDWAALS = 52605.9290 EELEC = -485603.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 159872.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318195.4453 EKtot = 78207.3010 EPtot = -396402.7463 BOND = 1400.7540 ANGLE = 3696.1360 DIHED = 5380.1652 1-4 NB = 1794.2401 1-4 EEL = 24410.6022 VDWAALS = 52444.6440 EELEC = -485529.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 159873.000 TEMP(K) = 299.75 PRESS = 0.0 Etot = -318194.8589 EKtot = 77634.3774 EPtot = -395829.2363 BOND = 1417.4920 ANGLE = 3658.7267 DIHED = 5414.4482 1-4 NB = 1772.9174 1-4 EEL = 24424.0156 VDWAALS = 52727.9436 EELEC = -485244.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 159874.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318196.0130 EKtot = 78231.5007 EPtot = -396427.5137 BOND = 1352.9758 ANGLE = 3640.2688 DIHED = 5389.3437 1-4 NB = 1785.7217 1-4 EEL = 24393.8262 VDWAALS = 52669.6478 EELEC = -485659.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 159875.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318195.0776 EKtot = 77992.6319 EPtot = -396187.7095 BOND = 1360.7489 ANGLE = 3724.9626 DIHED = 5412.5324 1-4 NB = 1808.2453 1-4 EEL = 24335.1054 VDWAALS = 51933.3116 EELEC = -484762.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 159876.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.7392 EKtot = 78050.5444 EPtot = -396247.2835 BOND = 1374.7409 ANGLE = 3660.8022 DIHED = 5428.6536 1-4 NB = 1768.1298 1-4 EEL = 24353.8728 VDWAALS = 52885.8215 EELEC = -485719.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 159877.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318196.0088 EKtot = 78174.7167 EPtot = -396370.7255 BOND = 1300.5211 ANGLE = 3719.1077 DIHED = 5403.0822 1-4 NB = 1796.8145 1-4 EEL = 24479.0623 VDWAALS = 52801.4632 EELEC = -485870.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 159878.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318195.9748 EKtot = 78416.3977 EPtot = -396612.3725 BOND = 1378.1306 ANGLE = 3645.0303 DIHED = 5356.8699 1-4 NB = 1777.7158 1-4 EEL = 24445.0677 VDWAALS = 52395.6284 EELEC = -485610.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 159879.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.8538 EKtot = 77966.3793 EPtot = -396162.2331 BOND = 1322.6150 ANGLE = 3769.6166 DIHED = 5428.0450 1-4 NB = 1769.9566 1-4 EEL = 24456.3294 VDWAALS = 52473.2536 EELEC = -485382.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7879E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 159880.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318197.6441 EKtot = 78023.3716 EPtot = -396221.0157 BOND = 1374.0968 ANGLE = 3684.0962 DIHED = 5406.4316 1-4 NB = 1804.7499 1-4 EEL = 24411.4951 VDWAALS = 52527.4285 EELEC = -485429.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 159881.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318197.6926 EKtot = 78224.8168 EPtot = -396422.5093 BOND = 1357.7359 ANGLE = 3787.7087 DIHED = 5390.2048 1-4 NB = 1801.0894 1-4 EEL = 24411.8737 VDWAALS = 52089.6832 EELEC = -485260.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 159882.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318197.6671 EKtot = 77837.4108 EPtot = -396035.0778 BOND = 1364.1513 ANGLE = 3720.8802 DIHED = 5432.2864 1-4 NB = 1799.4175 1-4 EEL = 24419.3574 VDWAALS = 51787.2112 EELEC = -484558.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 159883.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318196.7800 EKtot = 78098.0686 EPtot = -396294.8486 BOND = 1378.2637 ANGLE = 3715.1851 DIHED = 5371.6076 1-4 NB = 1774.7798 1-4 EEL = 24370.2316 VDWAALS = 52270.0295 EELEC = -485174.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 159884.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.7651 EKtot = 77975.0005 EPtot = -396170.7656 BOND = 1436.4471 ANGLE = 3778.0856 DIHED = 5393.3960 1-4 NB = 1764.5097 1-4 EEL = 24410.6268 VDWAALS = 51897.4581 EELEC = -484851.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 159885.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318195.6688 EKtot = 78347.7167 EPtot = -396543.3855 BOND = 1388.1801 ANGLE = 3693.8907 DIHED = 5370.9956 1-4 NB = 1796.2152 1-4 EEL = 24434.1013 VDWAALS = 52820.3066 EELEC = -486047.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 159886.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318196.4296 EKtot = 78295.6125 EPtot = -396492.0420 BOND = 1350.6905 ANGLE = 3721.5289 DIHED = 5424.8921 1-4 NB = 1791.1738 1-4 EEL = 24451.5833 VDWAALS = 52916.9778 EELEC = -486148.8884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 159887.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318197.5510 EKtot = 78268.8015 EPtot = -396466.3525 BOND = 1401.6354 ANGLE = 3693.8861 DIHED = 5418.3774 1-4 NB = 1778.6028 1-4 EEL = 24338.8388 VDWAALS = 52332.7616 EELEC = -485430.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 159888.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318196.5653 EKtot = 78180.4941 EPtot = -396377.0594 BOND = 1353.7794 ANGLE = 3734.3739 DIHED = 5377.4446 1-4 NB = 1796.9966 1-4 EEL = 24429.4594 VDWAALS = 52689.8250 EELEC = -485758.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 159889.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318197.1710 EKtot = 78206.9091 EPtot = -396404.0801 BOND = 1387.0493 ANGLE = 3691.4569 DIHED = 5425.4207 1-4 NB = 1794.3018 1-4 EEL = 24402.3723 VDWAALS = 52425.9466 EELEC = -485530.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 159890.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318195.1791 EKtot = 78207.1209 EPtot = -396402.3000 BOND = 1373.6610 ANGLE = 3699.8100 DIHED = 5457.1012 1-4 NB = 1805.8979 1-4 EEL = 24407.4609 VDWAALS = 52436.5974 EELEC = -485582.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 159891.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318195.4433 EKtot = 78149.9516 EPtot = -396345.3949 BOND = 1435.9283 ANGLE = 3614.4483 DIHED = 5395.7488 1-4 NB = 1765.4843 1-4 EEL = 24341.4249 VDWAALS = 52471.3089 EELEC = -485369.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7363E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 159892.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318196.3382 EKtot = 77856.7453 EPtot = -396053.0835 BOND = 1354.7480 ANGLE = 3692.3860 DIHED = 5403.5032 1-4 NB = 1802.9228 1-4 EEL = 24478.3361 VDWAALS = 52480.5355 EELEC = -485265.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 159893.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318195.8590 EKtot = 78152.4357 EPtot = -396348.2947 BOND = 1344.9268 ANGLE = 3673.9654 DIHED = 5390.2497 1-4 NB = 1774.0780 1-4 EEL = 24399.8954 VDWAALS = 52661.6047 EELEC = -485593.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 159894.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318198.1276 EKtot = 78284.2321 EPtot = -396482.3597 BOND = 1340.3014 ANGLE = 3642.8911 DIHED = 5388.9111 1-4 NB = 1803.5188 1-4 EEL = 24458.1932 VDWAALS = 52127.9510 EELEC = -485244.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 159895.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318196.5004 EKtot = 78116.9656 EPtot = -396313.4660 BOND = 1349.8817 ANGLE = 3719.8505 DIHED = 5378.0170 1-4 NB = 1781.7187 1-4 EEL = 24356.7364 VDWAALS = 51996.3494 EELEC = -484896.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 159896.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318197.4715 EKtot = 78013.0466 EPtot = -396210.5181 BOND = 1366.5549 ANGLE = 3647.9479 DIHED = 5368.2027 1-4 NB = 1812.5251 1-4 EEL = 24391.0459 VDWAALS = 52480.1214 EELEC = -485276.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 159897.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318196.4646 EKtot = 78131.9186 EPtot = -396328.3832 BOND = 1366.9372 ANGLE = 3734.8776 DIHED = 5386.7915 1-4 NB = 1799.1834 1-4 EEL = 24334.9167 VDWAALS = 52393.6524 EELEC = -485344.7420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7135E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 159898.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318196.0693 EKtot = 77939.0119 EPtot = -396135.0812 BOND = 1412.3758 ANGLE = 3705.7631 DIHED = 5350.2741 1-4 NB = 1772.7127 1-4 EEL = 24399.0399 VDWAALS = 52157.6431 EELEC = -484932.8899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9110E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 159899.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318197.9878 EKtot = 78275.5402 EPtot = -396473.5279 BOND = 1386.7743 ANGLE = 3650.7507 DIHED = 5422.0957 1-4 NB = 1758.7996 1-4 EEL = 24436.4488 VDWAALS = 52575.3708 EELEC = -485703.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 159900.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318196.2991 EKtot = 78092.4850 EPtot = -396288.7841 BOND = 1403.5254 ANGLE = 3696.0499 DIHED = 5391.0604 1-4 NB = 1785.8702 1-4 EEL = 24381.0125 VDWAALS = 52497.7679 EELEC = -485444.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 159901.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.8023 EKtot = 78088.6009 EPtot = -396285.4031 BOND = 1445.4747 ANGLE = 3658.2099 DIHED = 5407.2283 1-4 NB = 1771.0187 1-4 EEL = 24332.9877 VDWAALS = 52666.0584 EELEC = -485566.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 159902.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318196.9176 EKtot = 77879.2401 EPtot = -396076.1577 BOND = 1314.2655 ANGLE = 3676.7074 DIHED = 5388.9403 1-4 NB = 1784.6434 1-4 EEL = 24409.7045 VDWAALS = 52574.1401 EELEC = -485224.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 159903.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318196.2609 EKtot = 77930.9077 EPtot = -396127.1686 BOND = 1371.2339 ANGLE = 3752.8791 DIHED = 5388.8146 1-4 NB = 1786.6477 1-4 EEL = 24370.4325 VDWAALS = 52751.8640 EELEC = -485549.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 159904.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.1738 EKtot = 78143.9467 EPtot = -396340.1205 BOND = 1451.2160 ANGLE = 3656.0103 DIHED = 5358.6268 1-4 NB = 1776.7004 1-4 EEL = 24391.3131 VDWAALS = 52184.6663 EELEC = -485158.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 159905.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318197.0722 EKtot = 78097.2647 EPtot = -396294.3369 BOND = 1422.9922 ANGLE = 3693.8226 DIHED = 5392.3930 1-4 NB = 1800.2596 1-4 EEL = 24330.1671 VDWAALS = 51862.2750 EELEC = -484796.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 159906.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.9031 EKtot = 77997.6879 EPtot = -396194.5909 BOND = 1408.0848 ANGLE = 3679.3580 DIHED = 5362.7266 1-4 NB = 1789.0173 1-4 EEL = 24368.0437 VDWAALS = 52432.3106 EELEC = -485234.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 159907.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.0948 EKtot = 77968.9435 EPtot = -396166.0383 BOND = 1382.1587 ANGLE = 3790.5792 DIHED = 5373.5019 1-4 NB = 1793.0828 1-4 EEL = 24341.5064 VDWAALS = 52559.5793 EELEC = -485406.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 159908.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318197.8861 EKtot = 78140.7955 EPtot = -396338.6815 BOND = 1387.3753 ANGLE = 3717.7540 DIHED = 5394.5480 1-4 NB = 1789.1894 1-4 EEL = 24382.2342 VDWAALS = 52638.7519 EELEC = -485648.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 159909.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.3935 EKtot = 78138.8617 EPtot = -396335.2552 BOND = 1355.5425 ANGLE = 3689.1606 DIHED = 5409.8933 1-4 NB = 1792.0001 1-4 EEL = 24350.3935 VDWAALS = 52405.5172 EELEC = -485337.7626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 159910.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318196.9689 EKtot = 78148.6972 EPtot = -396345.6662 BOND = 1394.6361 ANGLE = 3646.6613 DIHED = 5396.9202 1-4 NB = 1792.5809 1-4 EEL = 24415.9584 VDWAALS = 51905.5866 EELEC = -484898.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 159911.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318196.8700 EKtot = 78107.4481 EPtot = -396304.3181 BOND = 1363.2941 ANGLE = 3722.0755 DIHED = 5358.5808 1-4 NB = 1779.1047 1-4 EEL = 24397.0705 VDWAALS = 52182.2270 EELEC = -485106.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 159912.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318198.2538 EKtot = 78421.7316 EPtot = -396619.9854 BOND = 1336.5729 ANGLE = 3678.1538 DIHED = 5418.3344 1-4 NB = 1792.9548 1-4 EEL = 24442.6813 VDWAALS = 52825.0604 EELEC = -486113.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 159913.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318197.2085 EKtot = 78045.9597 EPtot = -396243.1682 BOND = 1364.5647 ANGLE = 3707.6978 DIHED = 5396.9862 1-4 NB = 1796.3017 1-4 EEL = 24425.3338 VDWAALS = 52460.0550 EELEC = -485394.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 159914.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318196.3445 EKtot = 77877.7943 EPtot = -396074.1388 BOND = 1427.3879 ANGLE = 3673.9781 DIHED = 5413.4167 1-4 NB = 1781.0336 1-4 EEL = 24400.3022 VDWAALS = 51638.1745 EELEC = -484408.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 159915.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318198.1458 EKtot = 77913.8043 EPtot = -396111.9501 BOND = 1392.5526 ANGLE = 3622.0566 DIHED = 5414.4098 1-4 NB = 1788.6924 1-4 EEL = 24466.4818 VDWAALS = 52537.5817 EELEC = -485333.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 159916.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318197.2839 EKtot = 78278.4048 EPtot = -396475.6887 BOND = 1419.2081 ANGLE = 3698.0086 DIHED = 5440.9489 1-4 NB = 1809.0674 1-4 EEL = 24421.9340 VDWAALS = 52996.1179 EELEC = -486260.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 159917.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318196.2513 EKtot = 77944.3551 EPtot = -396140.6064 BOND = 1411.1066 ANGLE = 3684.1773 DIHED = 5363.2541 1-4 NB = 1778.3706 1-4 EEL = 24404.3262 VDWAALS = 52285.3618 EELEC = -485067.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 159918.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318198.2367 EKtot = 78241.8595 EPtot = -396440.0962 BOND = 1461.2804 ANGLE = 3636.1880 DIHED = 5407.0297 1-4 NB = 1772.7837 1-4 EEL = 24383.8250 VDWAALS = 52766.5074 EELEC = -485867.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 159919.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318196.0636 EKtot = 78123.3012 EPtot = -396319.3648 BOND = 1410.5380 ANGLE = 3705.0864 DIHED = 5381.3645 1-4 NB = 1773.8467 1-4 EEL = 24435.0149 VDWAALS = 53142.8774 EELEC = -486168.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 159920.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318195.8075 EKtot = 77880.7232 EPtot = -396076.5306 BOND = 1411.5872 ANGLE = 3721.8198 DIHED = 5401.9545 1-4 NB = 1783.3833 1-4 EEL = 24352.2169 VDWAALS = 52498.1850 EELEC = -485245.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 159921.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318195.2776 EKtot = 78216.8290 EPtot = -396412.1065 BOND = 1474.5251 ANGLE = 3749.8566 DIHED = 5365.7172 1-4 NB = 1758.4489 1-4 EEL = 24391.0534 VDWAALS = 52295.2855 EELEC = -485446.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 159922.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318195.9389 EKtot = 77904.3690 EPtot = -396100.3079 BOND = 1415.4522 ANGLE = 3723.7166 DIHED = 5396.0835 1-4 NB = 1808.3816 1-4 EEL = 24476.6065 VDWAALS = 52562.2186 EELEC = -485482.7670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 159923.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.3681 EKtot = 78223.8765 EPtot = -396420.2446 BOND = 1429.4700 ANGLE = 3749.7311 DIHED = 5382.7936 1-4 NB = 1776.2920 1-4 EEL = 24383.5177 VDWAALS = 52101.4674 EELEC = -485243.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 159924.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318196.8695 EKtot = 78091.6919 EPtot = -396288.5613 BOND = 1348.8910 ANGLE = 3776.3070 DIHED = 5420.8597 1-4 NB = 1774.0821 1-4 EEL = 24358.7936 VDWAALS = 52943.6788 EELEC = -485911.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 159925.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318194.2874 EKtot = 77876.0109 EPtot = -396070.2983 BOND = 1382.2596 ANGLE = 3782.5244 DIHED = 5412.1050 1-4 NB = 1789.5689 1-4 EEL = 24462.3950 VDWAALS = 52125.1432 EELEC = -485024.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 159926.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318194.2510 EKtot = 77995.6058 EPtot = -396189.8568 BOND = 1441.8192 ANGLE = 3676.9860 DIHED = 5451.9780 1-4 NB = 1801.7137 1-4 EEL = 24385.7074 VDWAALS = 52594.5671 EELEC = -485542.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 159927.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318197.2405 EKtot = 77909.0922 EPtot = -396106.3327 BOND = 1372.5832 ANGLE = 3697.0611 DIHED = 5435.9074 1-4 NB = 1781.5771 1-4 EEL = 24392.8555 VDWAALS = 52130.0705 EELEC = -484916.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 159928.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318198.0579 EKtot = 78221.6794 EPtot = -396419.7373 BOND = 1397.7836 ANGLE = 3703.4765 DIHED = 5401.9406 1-4 NB = 1763.0133 1-4 EEL = 24323.9924 VDWAALS = 52765.6675 EELEC = -485775.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 159929.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318198.8341 EKtot = 78276.0256 EPtot = -396474.8598 BOND = 1403.8506 ANGLE = 3781.1964 DIHED = 5391.7682 1-4 NB = 1778.9033 1-4 EEL = 24406.1868 VDWAALS = 52535.7419 EELEC = -485772.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 159930.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318197.5616 EKtot = 78288.0609 EPtot = -396485.6225 BOND = 1421.1109 ANGLE = 3675.7204 DIHED = 5359.6681 1-4 NB = 1785.8315 1-4 EEL = 24418.4182 VDWAALS = 52534.1132 EELEC = -485680.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7479E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 159931.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318194.5342 EKtot = 78027.5678 EPtot = -396222.1020 BOND = 1422.6562 ANGLE = 3729.8700 DIHED = 5382.1855 1-4 NB = 1799.2544 1-4 EEL = 24408.6825 VDWAALS = 51989.2802 EELEC = -484954.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 159932.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318196.0972 EKtot = 78062.0511 EPtot = -396258.1482 BOND = 1411.8247 ANGLE = 3699.1204 DIHED = 5388.7333 1-4 NB = 1789.7988 1-4 EEL = 24381.2654 VDWAALS = 53282.1706 EELEC = -486211.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 159933.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318194.6309 EKtot = 78131.4919 EPtot = -396326.1228 BOND = 1442.1601 ANGLE = 3711.3125 DIHED = 5407.4443 1-4 NB = 1759.0892 1-4 EEL = 24375.3816 VDWAALS = 52663.7079 EELEC = -485685.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 159934.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318194.7555 EKtot = 78151.0723 EPtot = -396345.8278 BOND = 1366.7112 ANGLE = 3713.1692 DIHED = 5396.9691 1-4 NB = 1782.3028 1-4 EEL = 24373.3637 VDWAALS = 52013.6335 EELEC = -484991.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 159935.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318197.5848 EKtot = 78240.4306 EPtot = -396438.0154 BOND = 1406.0278 ANGLE = 3582.9929 DIHED = 5383.5365 1-4 NB = 1801.2417 1-4 EEL = 24465.9325 VDWAALS = 52712.5009 EELEC = -485790.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 159936.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318196.3825 EKtot = 78025.1219 EPtot = -396221.5044 BOND = 1387.0763 ANGLE = 3632.3966 DIHED = 5410.5885 1-4 NB = 1795.4572 1-4 EEL = 24354.5590 VDWAALS = 52235.0234 EELEC = -485036.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 159937.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318196.8777 EKtot = 77865.5479 EPtot = -396062.4257 BOND = 1383.2003 ANGLE = 3711.4102 DIHED = 5449.4472 1-4 NB = 1811.2642 1-4 EEL = 24389.1438 VDWAALS = 52728.2871 EELEC = -485535.1785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 159938.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318195.6643 EKtot = 78363.4720 EPtot = -396559.1363 BOND = 1404.5572 ANGLE = 3709.9616 DIHED = 5374.1739 1-4 NB = 1782.3376 1-4 EEL = 24328.0949 VDWAALS = 52188.0493 EELEC = -485346.3107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 159939.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318197.2168 EKtot = 78047.0372 EPtot = -396244.2539 BOND = 1408.9035 ANGLE = 3649.0785 DIHED = 5424.9640 1-4 NB = 1770.1796 1-4 EEL = 24364.9257 VDWAALS = 52932.8441 EELEC = -485795.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 159940.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318196.4318 EKtot = 78289.5595 EPtot = -396485.9913 BOND = 1380.4825 ANGLE = 3726.2060 DIHED = 5400.8502 1-4 NB = 1798.3004 1-4 EEL = 24420.2278 VDWAALS = 53276.3724 EELEC = -486488.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 159941.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318198.0603 EKtot = 78423.0814 EPtot = -396621.1417 BOND = 1391.9712 ANGLE = 3722.8406 DIHED = 5379.9559 1-4 NB = 1745.0880 1-4 EEL = 24391.1802 VDWAALS = 53022.2549 EELEC = -486274.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 159942.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318197.8792 EKtot = 78143.4958 EPtot = -396341.3749 BOND = 1377.4011 ANGLE = 3721.7564 DIHED = 5425.7509 1-4 NB = 1790.9776 1-4 EEL = 24421.1551 VDWAALS = 52878.9330 EELEC = -485957.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 159943.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318195.4658 EKtot = 77814.7067 EPtot = -396010.1725 BOND = 1450.2418 ANGLE = 3698.9136 DIHED = 5388.4322 1-4 NB = 1809.4444 1-4 EEL = 24402.8332 VDWAALS = 52304.4287 EELEC = -485064.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 159944.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318195.8379 EKtot = 77942.0468 EPtot = -396137.8847 BOND = 1421.1613 ANGLE = 3715.7370 DIHED = 5369.2939 1-4 NB = 1788.0892 1-4 EEL = 24380.2553 VDWAALS = 52073.2106 EELEC = -484885.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 159945.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318195.2014 EKtot = 77925.3274 EPtot = -396120.5288 BOND = 1343.9910 ANGLE = 3725.0618 DIHED = 5424.7092 1-4 NB = 1789.5072 1-4 EEL = 24427.9408 VDWAALS = 52456.2542 EELEC = -485287.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 159946.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318195.5964 EKtot = 77777.8842 EPtot = -395973.4806 BOND = 1454.6247 ANGLE = 3747.9673 DIHED = 5389.8081 1-4 NB = 1781.7647 1-4 EEL = 24357.3734 VDWAALS = 52757.6168 EELEC = -485462.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 159947.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318195.5505 EKtot = 78410.7729 EPtot = -396606.3234 BOND = 1382.7387 ANGLE = 3656.3272 DIHED = 5399.1464 1-4 NB = 1766.2600 1-4 EEL = 24400.6967 VDWAALS = 52548.2770 EELEC = -485759.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 159948.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318196.7861 EKtot = 78180.1207 EPtot = -396376.9068 BOND = 1357.3051 ANGLE = 3628.0978 DIHED = 5436.3709 1-4 NB = 1813.2317 1-4 EEL = 24379.6505 VDWAALS = 52730.8701 EELEC = -485722.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 159949.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318196.1048 EKtot = 78028.0350 EPtot = -396224.1398 BOND = 1416.5569 ANGLE = 3666.6316 DIHED = 5427.3028 1-4 NB = 1758.0973 1-4 EEL = 24388.6638 VDWAALS = 52473.5776 EELEC = -485354.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 159950.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318195.3167 EKtot = 77806.0676 EPtot = -396001.3843 BOND = 1341.7869 ANGLE = 3725.9733 DIHED = 5407.4636 1-4 NB = 1784.5615 1-4 EEL = 24376.0857 VDWAALS = 51963.7072 EELEC = -484600.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 159951.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318197.5392 EKtot = 78279.8441 EPtot = -396477.3833 BOND = 1357.0196 ANGLE = 3686.7379 DIHED = 5377.0510 1-4 NB = 1793.9822 1-4 EEL = 24357.5148 VDWAALS = 52645.4148 EELEC = -485695.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 159952.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.4012 EKtot = 77947.8628 EPtot = -396142.2639 BOND = 1427.1622 ANGLE = 3708.2799 DIHED = 5407.2584 1-4 NB = 1781.6649 1-4 EEL = 24378.6533 VDWAALS = 52823.0237 EELEC = -485668.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 159953.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318195.6839 EKtot = 77893.6176 EPtot = -396089.3015 BOND = 1442.3072 ANGLE = 3632.5832 DIHED = 5387.8521 1-4 NB = 1786.8423 1-4 EEL = 24443.3753 VDWAALS = 52334.6259 EELEC = -485116.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 159954.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.8959 EKtot = 78102.3973 EPtot = -396297.2932 BOND = 1377.5675 ANGLE = 3690.8768 DIHED = 5390.8010 1-4 NB = 1790.4814 1-4 EEL = 24375.0523 VDWAALS = 52271.9120 EELEC = -485193.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 159955.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318196.2750 EKtot = 78110.1119 EPtot = -396306.3869 BOND = 1397.6258 ANGLE = 3664.4844 DIHED = 5400.4071 1-4 NB = 1817.2244 1-4 EEL = 24408.6101 VDWAALS = 52484.4347 EELEC = -485479.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 159956.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318197.1397 EKtot = 78292.6460 EPtot = -396489.7857 BOND = 1391.5435 ANGLE = 3738.0353 DIHED = 5388.8525 1-4 NB = 1791.8049 1-4 EEL = 24365.0837 VDWAALS = 52424.7918 EELEC = -485589.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 159957.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318196.9007 EKtot = 78178.4263 EPtot = -396375.3270 BOND = 1416.6481 ANGLE = 3670.9137 DIHED = 5378.1109 1-4 NB = 1807.9104 1-4 EEL = 24445.4490 VDWAALS = 52615.7499 EELEC = -485710.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 159958.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318197.0311 EKtot = 78236.8285 EPtot = -396433.8596 BOND = 1461.9588 ANGLE = 3620.3349 DIHED = 5414.7576 1-4 NB = 1777.7022 1-4 EEL = 24452.8819 VDWAALS = 52370.4271 EELEC = -485531.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 159959.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318197.3020 EKtot = 78411.6485 EPtot = -396608.9505 BOND = 1394.2754 ANGLE = 3669.0577 DIHED = 5396.3250 1-4 NB = 1797.3377 1-4 EEL = 24411.9646 VDWAALS = 52485.0380 EELEC = -485762.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 159960.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318196.7372 EKtot = 77986.9190 EPtot = -396183.6561 BOND = 1399.2723 ANGLE = 3590.5210 DIHED = 5385.0328 1-4 NB = 1773.1233 1-4 EEL = 24443.4076 VDWAALS = 52912.4144 EELEC = -485687.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 159961.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.7078 EKtot = 78105.7844 EPtot = -396301.4922 BOND = 1407.1467 ANGLE = 3733.1163 DIHED = 5402.7294 1-4 NB = 1774.8508 1-4 EEL = 24386.1918 VDWAALS = 51883.2681 EELEC = -484888.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 159962.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318195.2193 EKtot = 77824.1272 EPtot = -396019.3466 BOND = 1350.6921 ANGLE = 3766.1930 DIHED = 5434.8584 1-4 NB = 1791.8261 1-4 EEL = 24371.5230 VDWAALS = 52391.2144 EELEC = -485125.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 159963.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318195.6336 EKtot = 78117.2441 EPtot = -396312.8777 BOND = 1381.5798 ANGLE = 3614.0792 DIHED = 5362.3754 1-4 NB = 1802.3198 1-4 EEL = 24427.8941 VDWAALS = 52517.0663 EELEC = -485418.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 159964.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318196.2742 EKtot = 78095.8585 EPtot = -396292.1327 BOND = 1341.5393 ANGLE = 3729.9668 DIHED = 5356.3054 1-4 NB = 1806.2788 1-4 EEL = 24445.9985 VDWAALS = 52500.5837 EELEC = -485472.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 159965.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318198.1124 EKtot = 78115.1534 EPtot = -396313.2658 BOND = 1342.7608 ANGLE = 3709.1623 DIHED = 5387.0285 1-4 NB = 1802.9386 1-4 EEL = 24424.0095 VDWAALS = 52542.7121 EELEC = -485521.8775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 159966.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318197.8850 EKtot = 78270.1368 EPtot = -396468.0218 BOND = 1361.0647 ANGLE = 3723.4086 DIHED = 5390.0629 1-4 NB = 1766.0590 1-4 EEL = 24464.7426 VDWAALS = 53072.8606 EELEC = -486246.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 159967.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318195.9563 EKtot = 78130.7142 EPtot = -396326.6705 BOND = 1431.1715 ANGLE = 3728.2690 DIHED = 5411.5596 1-4 NB = 1790.8521 1-4 EEL = 24369.7186 VDWAALS = 52694.4067 EELEC = -485752.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 159968.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318193.8869 EKtot = 77799.4813 EPtot = -395993.3682 BOND = 1414.7237 ANGLE = 3819.2618 DIHED = 5401.1760 1-4 NB = 1777.0545 1-4 EEL = 24355.3022 VDWAALS = 51981.0646 EELEC = -484741.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 159969.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318197.0434 EKtot = 77951.5882 EPtot = -396148.6317 BOND = 1436.3983 ANGLE = 3657.6494 DIHED = 5416.2033 1-4 NB = 1784.4952 1-4 EEL = 24455.7002 VDWAALS = 52953.2580 EELEC = -485852.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 159970.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318194.9130 EKtot = 77977.5332 EPtot = -396172.4462 BOND = 1376.8905 ANGLE = 3762.4019 DIHED = 5364.2255 1-4 NB = 1787.1106 1-4 EEL = 24354.8439 VDWAALS = 52324.9759 EELEC = -485142.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 159971.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318196.1663 EKtot = 78292.6540 EPtot = -396488.8202 BOND = 1389.7712 ANGLE = 3694.6785 DIHED = 5450.2784 1-4 NB = 1780.3271 1-4 EEL = 24396.1022 VDWAALS = 52470.4935 EELEC = -485670.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 159972.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318198.1043 EKtot = 78417.9237 EPtot = -396616.0280 BOND = 1380.7904 ANGLE = 3649.1991 DIHED = 5369.2885 1-4 NB = 1778.5835 1-4 EEL = 24472.6381 VDWAALS = 52585.2836 EELEC = -485851.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3771E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 159973.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318195.8047 EKtot = 78006.7381 EPtot = -396202.5428 BOND = 1417.6027 ANGLE = 3659.6816 DIHED = 5378.4212 1-4 NB = 1758.6149 1-4 EEL = 24415.8543 VDWAALS = 52128.4855 EELEC = -484961.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 159974.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318197.1790 EKtot = 77913.9797 EPtot = -396111.1587 BOND = 1379.9658 ANGLE = 3737.6989 DIHED = 5394.4407 1-4 NB = 1766.7924 1-4 EEL = 24387.6269 VDWAALS = 52005.8904 EELEC = -484783.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 159975.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318197.6053 EKtot = 78157.3124 EPtot = -396354.9177 BOND = 1338.3358 ANGLE = 3638.6837 DIHED = 5390.5286 1-4 NB = 1782.0687 1-4 EEL = 24390.3491 VDWAALS = 52855.3088 EELEC = -485750.1925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 159976.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.8890 EKtot = 78008.3231 EPtot = -396204.2121 BOND = 1385.4774 ANGLE = 3761.3972 DIHED = 5349.5126 1-4 NB = 1808.8376 1-4 EEL = 24393.3156 VDWAALS = 52439.8505 EELEC = -485342.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 159977.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318196.5163 EKtot = 78481.6322 EPtot = -396678.1485 BOND = 1375.9917 ANGLE = 3663.0767 DIHED = 5365.1519 1-4 NB = 1813.9415 1-4 EEL = 24464.6822 VDWAALS = 52814.9336 EELEC = -486175.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 159978.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.4287 EKtot = 78189.5315 EPtot = -396384.9602 BOND = 1418.3224 ANGLE = 3606.0541 DIHED = 5401.4850 1-4 NB = 1786.6523 1-4 EEL = 24400.3200 VDWAALS = 52899.3022 EELEC = -485897.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 159979.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318195.4908 EKtot = 77819.2156 EPtot = -396014.7065 BOND = 1382.3358 ANGLE = 3710.8416 DIHED = 5425.6073 1-4 NB = 1783.7628 1-4 EEL = 24432.2258 VDWAALS = 52458.6726 EELEC = -485208.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 159980.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.6235 EKtot = 78029.3488 EPtot = -396225.9722 BOND = 1340.0432 ANGLE = 3779.5747 DIHED = 5399.1628 1-4 NB = 1796.6057 1-4 EEL = 24364.6072 VDWAALS = 52994.6495 EELEC = -485900.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 159981.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318196.6632 EKtot = 78160.0002 EPtot = -396356.6633 BOND = 1428.1817 ANGLE = 3660.2228 DIHED = 5373.9531 1-4 NB = 1764.8135 1-4 EEL = 24396.1190 VDWAALS = 52463.9346 EELEC = -485443.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 159982.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318196.7952 EKtot = 77911.5520 EPtot = -396108.3473 BOND = 1407.0561 ANGLE = 3655.2867 DIHED = 5365.3246 1-4 NB = 1804.7111 1-4 EEL = 24490.5702 VDWAALS = 52685.3026 EELEC = -485516.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 159983.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318196.5474 EKtot = 77925.9959 EPtot = -396122.5433 BOND = 1376.3390 ANGLE = 3697.3212 DIHED = 5431.6276 1-4 NB = 1769.0524 1-4 EEL = 24411.4101 VDWAALS = 52247.2622 EELEC = -485055.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 159984.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318197.8966 EKtot = 78340.0363 EPtot = -396537.9329 BOND = 1417.9184 ANGLE = 3644.9118 DIHED = 5365.5627 1-4 NB = 1776.1321 1-4 EEL = 24404.3039 VDWAALS = 52339.8748 EELEC = -485486.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 159985.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318195.3150 EKtot = 78027.2978 EPtot = -396222.6128 BOND = 1407.1081 ANGLE = 3637.6003 DIHED = 5410.8544 1-4 NB = 1790.9515 1-4 EEL = 24405.4325 VDWAALS = 52928.1300 EELEC = -485802.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 159986.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318194.4173 EKtot = 78022.9238 EPtot = -396217.3411 BOND = 1409.2232 ANGLE = 3667.4774 DIHED = 5403.2897 1-4 NB = 1755.6132 1-4 EEL = 24353.6034 VDWAALS = 52696.0822 EELEC = -485502.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 159987.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318194.9287 EKtot = 78298.7549 EPtot = -396493.6835 BOND = 1341.6040 ANGLE = 3692.0861 DIHED = 5406.8523 1-4 NB = 1802.7970 1-4 EEL = 24439.3221 VDWAALS = 52605.8347 EELEC = -485782.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 159988.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318197.1131 EKtot = 78417.8225 EPtot = -396614.9357 BOND = 1423.8993 ANGLE = 3708.1233 DIHED = 5422.5746 1-4 NB = 1767.4203 1-4 EEL = 24424.5915 VDWAALS = 51904.1753 EELEC = -485265.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 159989.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318196.5428 EKtot = 78136.4346 EPtot = -396332.9774 BOND = 1393.8379 ANGLE = 3672.7440 DIHED = 5367.6223 1-4 NB = 1780.1481 1-4 EEL = 24367.8252 VDWAALS = 52491.7250 EELEC = -485406.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 159990.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318196.3758 EKtot = 78134.2396 EPtot = -396330.6155 BOND = 1432.3542 ANGLE = 3706.6058 DIHED = 5395.0604 1-4 NB = 1746.9775 1-4 EEL = 24328.7834 VDWAALS = 52158.1371 EELEC = -485098.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 159991.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318197.4829 EKtot = 78316.5269 EPtot = -396514.0098 BOND = 1310.2464 ANGLE = 3703.0824 DIHED = 5397.7948 1-4 NB = 1799.3834 1-4 EEL = 24388.9276 VDWAALS = 52854.0692 EELEC = -485967.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 159992.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318195.6108 EKtot = 77970.4746 EPtot = -396166.0854 BOND = 1376.1749 ANGLE = 3723.4529 DIHED = 5396.8992 1-4 NB = 1771.1235 1-4 EEL = 24370.3269 VDWAALS = 52506.6816 EELEC = -485310.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 159993.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.4785 EKtot = 78233.4165 EPtot = -396430.8950 BOND = 1394.9152 ANGLE = 3667.1562 DIHED = 5411.5290 1-4 NB = 1772.2933 1-4 EEL = 24397.6623 VDWAALS = 52297.3963 EELEC = -485371.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 159994.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318195.7382 EKtot = 77865.9616 EPtot = -396061.6999 BOND = 1383.7784 ANGLE = 3730.8141 DIHED = 5379.8446 1-4 NB = 1804.6232 1-4 EEL = 24428.7832 VDWAALS = 52328.1989 EELEC = -485117.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 159995.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318197.2441 EKtot = 78107.4313 EPtot = -396304.6755 BOND = 1359.8585 ANGLE = 3713.0217 DIHED = 5333.4298 1-4 NB = 1787.9870 1-4 EEL = 24448.8335 VDWAALS = 52507.6858 EELEC = -485455.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 159996.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318197.4621 EKtot = 78282.8002 EPtot = -396480.2622 BOND = 1349.1516 ANGLE = 3611.0607 DIHED = 5389.5748 1-4 NB = 1811.6036 1-4 EEL = 24458.1734 VDWAALS = 52084.1496 EELEC = -485183.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 159997.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318197.6145 EKtot = 78334.9215 EPtot = -396532.5359 BOND = 1370.7754 ANGLE = 3692.5030 DIHED = 5376.0962 1-4 NB = 1801.9833 1-4 EEL = 24470.0381 VDWAALS = 52524.0510 EELEC = -485767.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 159998.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318197.4754 EKtot = 78323.8396 EPtot = -396521.3151 BOND = 1356.9429 ANGLE = 3666.5087 DIHED = 5394.8492 1-4 NB = 1790.1169 1-4 EEL = 24464.0021 VDWAALS = 52455.5027 EELEC = -485649.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 159999.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318197.1599 EKtot = 78007.2520 EPtot = -396204.4119 BOND = 1388.5079 ANGLE = 3646.0117 DIHED = 5345.1722 1-4 NB = 1803.1904 1-4 EEL = 24416.5987 VDWAALS = 52416.3271 EELEC = -485220.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 160000.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318195.6740 EKtot = 77665.8751 EPtot = -395861.5491 BOND = 1420.0354 ANGLE = 3685.5225 DIHED = 5386.1570 1-4 NB = 1786.6467 1-4 EEL = 24385.5008 VDWAALS = 52278.5525 EELEC = -484803.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 160001.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318194.8441 EKtot = 78030.2660 EPtot = -396225.1101 BOND = 1352.2840 ANGLE = 3697.2318 DIHED = 5401.9372 1-4 NB = 1783.5468 1-4 EEL = 24457.2543 VDWAALS = 52512.0722 EELEC = -485429.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 160002.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318198.5915 EKtot = 78156.7577 EPtot = -396355.3492 BOND = 1397.5515 ANGLE = 3623.1428 DIHED = 5401.0114 1-4 NB = 1801.7423 1-4 EEL = 24427.5126 VDWAALS = 52486.2771 EELEC = -485492.5870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 160003.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.3816 EKtot = 78089.9119 EPtot = -396286.2934 BOND = 1435.7902 ANGLE = 3715.1439 DIHED = 5391.2876 1-4 NB = 1769.1583 1-4 EEL = 24377.5510 VDWAALS = 52613.4767 EELEC = -485588.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 160004.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318197.0677 EKtot = 78401.9355 EPtot = -396599.0032 BOND = 1373.2394 ANGLE = 3565.2745 DIHED = 5374.6141 1-4 NB = 1769.7516 1-4 EEL = 24451.0302 VDWAALS = 52736.1996 EELEC = -485869.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 160005.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318197.3361 EKtot = 78242.4809 EPtot = -396439.8170 BOND = 1344.8333 ANGLE = 3663.3709 DIHED = 5381.9798 1-4 NB = 1776.9899 1-4 EEL = 24354.8234 VDWAALS = 52389.0539 EELEC = -485350.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7274E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 160006.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318196.3291 EKtot = 78228.2606 EPtot = -396424.5897 BOND = 1373.7520 ANGLE = 3601.6393 DIHED = 5420.4409 1-4 NB = 1775.2321 1-4 EEL = 24393.7608 VDWAALS = 52362.9663 EELEC = -485352.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 160007.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318197.6168 EKtot = 77997.9207 EPtot = -396195.5375 BOND = 1347.3615 ANGLE = 3632.0989 DIHED = 5368.6575 1-4 NB = 1775.5497 1-4 EEL = 24343.7702 VDWAALS = 52439.9190 EELEC = -485102.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 160008.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318195.1967 EKtot = 78066.2403 EPtot = -396261.4369 BOND = 1396.4468 ANGLE = 3645.2428 DIHED = 5355.1117 1-4 NB = 1788.2145 1-4 EEL = 24375.9025 VDWAALS = 52222.6006 EELEC = -485044.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 160009.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318194.7782 EKtot = 78053.0465 EPtot = -396247.8248 BOND = 1386.8573 ANGLE = 3716.2805 DIHED = 5326.1297 1-4 NB = 1799.8717 1-4 EEL = 24400.4626 VDWAALS = 52079.2415 EELEC = -484956.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 160010.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318197.0556 EKtot = 78118.3358 EPtot = -396315.3914 BOND = 1347.6502 ANGLE = 3688.1572 DIHED = 5401.3222 1-4 NB = 1752.2342 1-4 EEL = 24346.5447 VDWAALS = 52555.5972 EELEC = -485406.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 160011.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.3164 EKtot = 78190.9687 EPtot = -396386.2851 BOND = 1399.5363 ANGLE = 3655.2125 DIHED = 5397.3059 1-4 NB = 1788.0476 1-4 EEL = 24435.1685 VDWAALS = 52414.2212 EELEC = -485475.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 160012.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318197.3736 EKtot = 78164.0058 EPtot = -396361.3793 BOND = 1419.9061 ANGLE = 3679.6704 DIHED = 5393.6955 1-4 NB = 1792.5279 1-4 EEL = 24383.2726 VDWAALS = 52453.8443 EELEC = -485484.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 160013.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318195.8123 EKtot = 78128.8568 EPtot = -396324.6691 BOND = 1364.9763 ANGLE = 3640.1793 DIHED = 5353.2787 1-4 NB = 1774.1409 1-4 EEL = 24382.5385 VDWAALS = 52996.2134 EELEC = -485835.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5428E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 160014.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318195.5271 EKtot = 78041.0766 EPtot = -396236.6037 BOND = 1362.8675 ANGLE = 3716.0527 DIHED = 5361.6095 1-4 NB = 1795.1946 1-4 EEL = 24359.8649 VDWAALS = 52308.1968 EELEC = -485140.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 160015.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318195.7425 EKtot = 78390.5431 EPtot = -396586.2856 BOND = 1425.5060 ANGLE = 3643.7501 DIHED = 5426.9503 1-4 NB = 1780.5806 1-4 EEL = 24420.5593 VDWAALS = 52832.5019 EELEC = -486116.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 160016.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318197.3266 EKtot = 78097.9686 EPtot = -396295.2952 BOND = 1338.6964 ANGLE = 3626.3949 DIHED = 5416.7068 1-4 NB = 1808.6699 1-4 EEL = 24434.6591 VDWAALS = 52479.4200 EELEC = -485399.8425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 160017.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318196.8457 EKtot = 78300.9204 EPtot = -396497.7661 BOND = 1385.6645 ANGLE = 3683.3259 DIHED = 5364.9828 1-4 NB = 1778.5370 1-4 EEL = 24416.8555 VDWAALS = 52813.8596 EELEC = -485940.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 160018.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318195.9389 EKtot = 77991.0915 EPtot = -396187.0304 BOND = 1359.4203 ANGLE = 3730.4840 DIHED = 5392.0669 1-4 NB = 1789.7157 1-4 EEL = 24371.7071 VDWAALS = 52597.8865 EELEC = -485428.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 160019.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318197.2264 EKtot = 78354.8281 EPtot = -396552.0545 BOND = 1379.3051 ANGLE = 3658.9201 DIHED = 5427.3775 1-4 NB = 1781.4480 1-4 EEL = 24397.1191 VDWAALS = 52290.0778 EELEC = -485486.3022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 160020.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318196.1831 EKtot = 78076.5687 EPtot = -396272.7518 BOND = 1421.7140 ANGLE = 3626.6686 DIHED = 5414.2954 1-4 NB = 1791.9743 1-4 EEL = 24403.0630 VDWAALS = 52399.6880 EELEC = -485330.1551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 160021.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318196.7867 EKtot = 78322.6207 EPtot = -396519.4074 BOND = 1410.0280 ANGLE = 3603.1451 DIHED = 5425.4230 1-4 NB = 1772.0395 1-4 EEL = 24390.3632 VDWAALS = 52473.0372 EELEC = -485593.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 160022.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318196.1258 EKtot = 78168.1120 EPtot = -396364.2377 BOND = 1376.8506 ANGLE = 3694.4372 DIHED = 5382.0612 1-4 NB = 1767.3601 1-4 EEL = 24362.7315 VDWAALS = 52507.3917 EELEC = -485455.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 160023.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318196.4006 EKtot = 78022.6854 EPtot = -396219.0860 BOND = 1385.9753 ANGLE = 3656.6384 DIHED = 5392.6746 1-4 NB = 1760.7008 1-4 EEL = 24412.2158 VDWAALS = 52421.1493 EELEC = -485248.4403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 160024.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318198.6350 EKtot = 78132.5523 EPtot = -396331.1873 BOND = 1380.9603 ANGLE = 3635.5621 DIHED = 5378.0752 1-4 NB = 1782.2435 1-4 EEL = 24353.5289 VDWAALS = 52836.1668 EELEC = -485697.7242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 160025.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318198.1465 EKtot = 78219.7836 EPtot = -396417.9301 BOND = 1373.1685 ANGLE = 3601.8387 DIHED = 5380.5841 1-4 NB = 1782.0373 1-4 EEL = 24390.4070 VDWAALS = 52728.6156 EELEC = -485674.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 160026.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318195.4476 EKtot = 77850.2699 EPtot = -396045.7176 BOND = 1400.6716 ANGLE = 3725.6437 DIHED = 5409.9265 1-4 NB = 1786.1545 1-4 EEL = 24388.4085 VDWAALS = 52321.9677 EELEC = -485078.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 160027.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318196.5440 EKtot = 78363.1560 EPtot = -396559.6999 BOND = 1379.6631 ANGLE = 3748.3834 DIHED = 5387.7039 1-4 NB = 1786.7294 1-4 EEL = 24369.6958 VDWAALS = 52404.2769 EELEC = -485636.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9631E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 160028.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318196.0053 EKtot = 77740.5876 EPtot = -395936.5929 BOND = 1364.9807 ANGLE = 3661.4790 DIHED = 5374.7911 1-4 NB = 1792.1306 1-4 EEL = 24328.9674 VDWAALS = 52021.8631 EELEC = -484480.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 160029.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318194.6271 EKtot = 78035.8434 EPtot = -396230.4705 BOND = 1435.8700 ANGLE = 3654.6276 DIHED = 5416.6390 1-4 NB = 1804.6881 1-4 EEL = 24379.7025 VDWAALS = 52288.5530 EELEC = -485210.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 160030.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318195.3334 EKtot = 77970.4357 EPtot = -396165.7690 BOND = 1369.5492 ANGLE = 3601.8014 DIHED = 5364.9879 1-4 NB = 1794.3020 1-4 EEL = 24368.5668 VDWAALS = 52475.3000 EELEC = -485140.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 160031.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318195.2794 EKtot = 78264.1452 EPtot = -396459.4246 BOND = 1409.9444 ANGLE = 3647.5461 DIHED = 5393.7816 1-4 NB = 1773.4222 1-4 EEL = 24381.3014 VDWAALS = 52513.2532 EELEC = -485578.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 160032.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318195.6661 EKtot = 78101.0978 EPtot = -396296.7639 BOND = 1400.7346 ANGLE = 3690.9126 DIHED = 5429.5821 1-4 NB = 1768.5352 1-4 EEL = 24422.1487 VDWAALS = 52011.9799 EELEC = -485020.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 160033.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318195.2253 EKtot = 77909.1630 EPtot = -396104.3884 BOND = 1377.9196 ANGLE = 3717.2683 DIHED = 5396.6439 1-4 NB = 1796.7053 1-4 EEL = 24432.5351 VDWAALS = 52476.0657 EELEC = -485301.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 160034.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318196.0057 EKtot = 77882.1827 EPtot = -396078.1884 BOND = 1390.1101 ANGLE = 3735.3913 DIHED = 5390.4165 1-4 NB = 1749.9881 1-4 EEL = 24324.9764 VDWAALS = 52320.6690 EELEC = -484989.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 160035.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318196.2612 EKtot = 77900.3124 EPtot = -396096.5736 BOND = 1406.1270 ANGLE = 3716.7860 DIHED = 5402.0971 1-4 NB = 1793.2883 1-4 EEL = 24438.6523 VDWAALS = 52671.8340 EELEC = -485525.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 160036.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318196.5726 EKtot = 78511.9126 EPtot = -396708.4852 BOND = 1396.2540 ANGLE = 3714.3316 DIHED = 5364.6085 1-4 NB = 1789.3790 1-4 EEL = 24475.4932 VDWAALS = 52346.7918 EELEC = -485795.3432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 160037.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318196.3519 EKtot = 78238.6132 EPtot = -396434.9651 BOND = 1350.6161 ANGLE = 3644.4971 DIHED = 5389.8539 1-4 NB = 1840.3282 1-4 EEL = 24454.6256 VDWAALS = 53054.4543 EELEC = -486169.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 160038.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318195.7806 EKtot = 77779.9820 EPtot = -395975.7626 BOND = 1405.3288 ANGLE = 3691.3949 DIHED = 5390.0618 1-4 NB = 1812.1178 1-4 EEL = 24467.3361 VDWAALS = 52128.9553 EELEC = -484870.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6185E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 160039.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318195.9574 EKtot = 77855.6913 EPtot = -396051.6487 BOND = 1389.7886 ANGLE = 3764.0997 DIHED = 5415.2001 1-4 NB = 1765.6924 1-4 EEL = 24406.9549 VDWAALS = 52463.6544 EELEC = -485257.0389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 160040.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318194.7622 EKtot = 78141.2233 EPtot = -396335.9855 BOND = 1365.1754 ANGLE = 3739.5635 DIHED = 5428.5522 1-4 NB = 1798.1673 1-4 EEL = 24375.8528 VDWAALS = 52278.7069 EELEC = -485322.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 160041.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318196.4806 EKtot = 77835.2852 EPtot = -396031.7658 BOND = 1355.9550 ANGLE = 3695.3585 DIHED = 5382.3765 1-4 NB = 1807.1010 1-4 EEL = 24371.8858 VDWAALS = 52345.0363 EELEC = -484989.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 160042.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318195.6690 EKtot = 77787.3897 EPtot = -395983.0587 BOND = 1393.5764 ANGLE = 3733.3132 DIHED = 5376.1820 1-4 NB = 1731.4861 1-4 EEL = 24352.8274 VDWAALS = 52743.5591 EELEC = -485314.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 160043.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318195.9923 EKtot = 77907.0352 EPtot = -396103.0275 BOND = 1408.6270 ANGLE = 3729.3724 DIHED = 5426.4755 1-4 NB = 1773.9704 1-4 EEL = 24355.5135 VDWAALS = 52122.9626 EELEC = -484919.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 160044.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.2510 EKtot = 78099.6861 EPtot = -396294.9371 BOND = 1360.0478 ANGLE = 3650.1197 DIHED = 5373.8170 1-4 NB = 1801.2189 1-4 EEL = 24392.0474 VDWAALS = 52914.3493 EELEC = -485786.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 160045.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.5169 EKtot = 78053.1393 EPtot = -396248.6562 BOND = 1417.1953 ANGLE = 3663.8067 DIHED = 5391.8823 1-4 NB = 1810.6335 1-4 EEL = 24379.1399 VDWAALS = 52149.8490 EELEC = -485061.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 160046.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318195.6523 EKtot = 77841.5092 EPtot = -396037.1615 BOND = 1465.0753 ANGLE = 3650.9414 DIHED = 5376.3000 1-4 NB = 1761.3504 1-4 EEL = 24409.2706 VDWAALS = 52654.4869 EELEC = -485354.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 160047.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318195.9061 EKtot = 78294.6238 EPtot = -396490.5300 BOND = 1328.5452 ANGLE = 3658.0674 DIHED = 5410.8549 1-4 NB = 1805.5803 1-4 EEL = 24437.6248 VDWAALS = 52688.3420 EELEC = -485819.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2666E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 160048.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318196.4287 EKtot = 78204.8680 EPtot = -396401.2967 BOND = 1422.6175 ANGLE = 3686.2341 DIHED = 5419.2984 1-4 NB = 1756.7746 1-4 EEL = 24360.3906 VDWAALS = 52579.2284 EELEC = -485625.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 160049.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.7574 EKtot = 78090.3734 EPtot = -396286.1307 BOND = 1365.6526 ANGLE = 3706.7360 DIHED = 5435.7182 1-4 NB = 1777.6931 1-4 EEL = 24411.7090 VDWAALS = 51865.6940 EELEC = -484849.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 160050.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.7133 EKtot = 78181.1787 EPtot = -396377.8919 BOND = 1396.2491 ANGLE = 3623.0048 DIHED = 5427.6142 1-4 NB = 1777.0649 1-4 EEL = 24425.4528 VDWAALS = 52549.7018 EELEC = -485576.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 160051.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318197.0568 EKtot = 78021.4461 EPtot = -396218.5029 BOND = 1426.8832 ANGLE = 3612.8563 DIHED = 5432.2042 1-4 NB = 1803.8030 1-4 EEL = 24378.7877 VDWAALS = 52598.0892 EELEC = -485471.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 160052.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318195.9369 EKtot = 77910.4533 EPtot = -396106.3901 BOND = 1432.7315 ANGLE = 3695.8518 DIHED = 5381.6018 1-4 NB = 1791.5896 1-4 EEL = 24351.0855 VDWAALS = 52023.8040 EELEC = -484783.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 160053.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318195.2507 EKtot = 77789.7668 EPtot = -395985.0175 BOND = 1329.3883 ANGLE = 3729.2062 DIHED = 5382.7285 1-4 NB = 1829.7433 1-4 EEL = 24445.4631 VDWAALS = 52886.2694 EELEC = -485587.8163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 160054.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318196.2337 EKtot = 78312.8458 EPtot = -396509.0795 BOND = 1399.9829 ANGLE = 3711.6569 DIHED = 5402.7118 1-4 NB = 1779.4179 1-4 EEL = 24308.4795 VDWAALS = 52425.6966 EELEC = -485537.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 160055.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318196.3444 EKtot = 78284.8823 EPtot = -396481.2267 BOND = 1366.5083 ANGLE = 3660.3364 DIHED = 5401.7248 1-4 NB = 1811.4646 1-4 EEL = 24405.5548 VDWAALS = 52527.9485 EELEC = -485654.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 160056.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318194.6594 EKtot = 77786.6480 EPtot = -395981.3073 BOND = 1411.3392 ANGLE = 3674.4250 DIHED = 5377.1852 1-4 NB = 1766.2023 1-4 EEL = 24318.8334 VDWAALS = 52530.2703 EELEC = -485059.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 160057.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.5143 EKtot = 77980.3906 EPtot = -396175.9049 BOND = 1422.8667 ANGLE = 3677.6052 DIHED = 5389.5575 1-4 NB = 1803.4199 1-4 EEL = 24414.7125 VDWAALS = 52354.5871 EELEC = -485238.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 160058.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.6517 EKtot = 78090.2929 EPtot = -396285.9446 BOND = 1448.7629 ANGLE = 3694.4506 DIHED = 5415.6572 1-4 NB = 1765.6146 1-4 EEL = 24332.8813 VDWAALS = 52741.5348 EELEC = -485684.8459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 160059.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318195.4465 EKtot = 77893.6131 EPtot = -396089.0596 BOND = 1392.0483 ANGLE = 3734.8414 DIHED = 5384.4798 1-4 NB = 1810.3154 1-4 EEL = 24446.0646 VDWAALS = 52255.9650 EELEC = -485112.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 160060.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318197.5653 EKtot = 78360.7676 EPtot = -396558.3329 BOND = 1386.2599 ANGLE = 3686.6274 DIHED = 5435.7333 1-4 NB = 1758.8179 1-4 EEL = 24387.1685 VDWAALS = 52477.8407 EELEC = -485690.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 160061.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318197.0453 EKtot = 78284.2074 EPtot = -396481.2527 BOND = 1401.4858 ANGLE = 3686.8937 DIHED = 5413.3035 1-4 NB = 1801.8655 1-4 EEL = 24406.5143 VDWAALS = 52381.2651 EELEC = -485572.5807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 160062.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318196.4153 EKtot = 78081.9883 EPtot = -396278.4036 BOND = 1360.1063 ANGLE = 3668.7424 DIHED = 5431.3894 1-4 NB = 1810.5147 1-4 EEL = 24460.4863 VDWAALS = 52566.7479 EELEC = -485576.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 160063.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318196.6315 EKtot = 78227.5376 EPtot = -396424.1691 BOND = 1390.8640 ANGLE = 3753.0449 DIHED = 5378.7989 1-4 NB = 1778.7758 1-4 EEL = 24369.5096 VDWAALS = 53036.2339 EELEC = -486131.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 160064.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318195.9130 EKtot = 77936.8009 EPtot = -396132.7139 BOND = 1346.4602 ANGLE = 3726.7984 DIHED = 5427.6970 1-4 NB = 1802.2368 1-4 EEL = 24382.7649 VDWAALS = 52451.8802 EELEC = -485270.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 160065.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318196.3407 EKtot = 77806.0996 EPtot = -396002.4403 BOND = 1417.8427 ANGLE = 3681.2916 DIHED = 5409.6185 1-4 NB = 1816.2970 1-4 EEL = 24425.5166 VDWAALS = 52226.0912 EELEC = -484979.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 160066.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318197.4582 EKtot = 78247.2903 EPtot = -396444.7486 BOND = 1364.0150 ANGLE = 3759.8622 DIHED = 5362.3403 1-4 NB = 1782.5614 1-4 EEL = 24415.5879 VDWAALS = 52409.5182 EELEC = -485538.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 160067.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318197.2138 EKtot = 78271.1098 EPtot = -396468.3236 BOND = 1425.3607 ANGLE = 3681.4627 DIHED = 5416.3300 1-4 NB = 1781.2060 1-4 EEL = 24382.9122 VDWAALS = 52680.4509 EELEC = -485836.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 160068.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318197.3508 EKtot = 77992.9913 EPtot = -396190.3421 BOND = 1386.4799 ANGLE = 3673.9422 DIHED = 5399.9852 1-4 NB = 1806.3250 1-4 EEL = 24435.3344 VDWAALS = 52382.7062 EELEC = -485275.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 160069.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318197.3094 EKtot = 77784.2871 EPtot = -395981.5965 BOND = 1356.1342 ANGLE = 3785.9354 DIHED = 5351.7655 1-4 NB = 1801.6107 1-4 EEL = 24393.9545 VDWAALS = 52694.6682 EELEC = -485365.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 160070.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318196.3830 EKtot = 77884.0480 EPtot = -396080.4310 BOND = 1374.4437 ANGLE = 3726.5578 DIHED = 5413.0713 1-4 NB = 1772.3743 1-4 EEL = 24399.0218 VDWAALS = 52556.9202 EELEC = -485322.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 160071.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318196.5246 EKtot = 78015.4753 EPtot = -396211.9999 BOND = 1408.8183 ANGLE = 3738.9061 DIHED = 5398.4333 1-4 NB = 1789.5152 1-4 EEL = 24376.6687 VDWAALS = 52462.2033 EELEC = -485386.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 160072.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318196.8148 EKtot = 78498.9154 EPtot = -396695.7302 BOND = 1354.9923 ANGLE = 3777.8901 DIHED = 5378.1710 1-4 NB = 1820.9427 1-4 EEL = 24380.5718 VDWAALS = 53012.0446 EELEC = -486420.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 160073.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318195.6133 EKtot = 78077.9476 EPtot = -396273.5609 BOND = 1317.9813 ANGLE = 3774.7316 DIHED = 5394.4473 1-4 NB = 1818.6708 1-4 EEL = 24400.1337 VDWAALS = 52318.1562 EELEC = -485297.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 160074.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318196.1250 EKtot = 78218.4437 EPtot = -396414.5687 BOND = 1331.9374 ANGLE = 3661.6058 DIHED = 5376.9283 1-4 NB = 1787.8444 1-4 EEL = 24422.5542 VDWAALS = 51961.5773 EELEC = -484957.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 160075.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318195.5559 EKtot = 78207.4565 EPtot = -396403.0124 BOND = 1401.4454 ANGLE = 3700.9479 DIHED = 5392.9294 1-4 NB = 1819.4495 1-4 EEL = 24411.1986 VDWAALS = 52297.6519 EELEC = -485426.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 160076.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318195.6699 EKtot = 78240.2044 EPtot = -396435.8743 BOND = 1386.4479 ANGLE = 3763.0211 DIHED = 5398.4806 1-4 NB = 1795.8245 1-4 EEL = 24475.0437 VDWAALS = 51944.5183 EELEC = -485199.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 160077.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318195.5126 EKtot = 78179.1357 EPtot = -396374.6483 BOND = 1392.4707 ANGLE = 3708.2149 DIHED = 5415.0598 1-4 NB = 1769.7549 1-4 EEL = 24344.3210 VDWAALS = 52428.5349 EELEC = -485433.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 160078.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318195.5787 EKtot = 78007.4908 EPtot = -396203.0695 BOND = 1372.8210 ANGLE = 3691.4789 DIHED = 5446.0919 1-4 NB = 1797.3350 1-4 EEL = 24352.6184 VDWAALS = 52770.8422 EELEC = -485634.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 160079.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318195.7852 EKtot = 78071.0735 EPtot = -396266.8588 BOND = 1377.6052 ANGLE = 3648.3655 DIHED = 5420.5461 1-4 NB = 1781.5246 1-4 EEL = 24298.6226 VDWAALS = 51810.2115 EELEC = -484603.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 160080.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318193.5487 EKtot = 78204.2583 EPtot = -396397.8070 BOND = 1419.0428 ANGLE = 3710.1778 DIHED = 5367.0301 1-4 NB = 1785.5602 1-4 EEL = 24321.0571 VDWAALS = 52286.1420 EELEC = -485286.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 160081.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318194.6574 EKtot = 77856.5079 EPtot = -396051.1654 BOND = 1325.1258 ANGLE = 3741.5132 DIHED = 5402.1811 1-4 NB = 1814.0906 1-4 EEL = 24415.9989 VDWAALS = 52469.3511 EELEC = -485219.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 160082.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318195.1454 EKtot = 78059.6900 EPtot = -396254.8354 BOND = 1454.4109 ANGLE = 3669.2542 DIHED = 5399.8040 1-4 NB = 1786.4863 1-4 EEL = 24370.9082 VDWAALS = 52691.6157 EELEC = -485627.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 160083.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318194.7156 EKtot = 78044.0692 EPtot = -396238.7849 BOND = 1363.0994 ANGLE = 3637.2418 DIHED = 5400.7610 1-4 NB = 1784.4348 1-4 EEL = 24337.2381 VDWAALS = 52505.0346 EELEC = -485266.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 160084.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318194.5917 EKtot = 77933.6799 EPtot = -396128.2716 BOND = 1354.1746 ANGLE = 3597.8847 DIHED = 5416.7936 1-4 NB = 1805.4180 1-4 EEL = 24343.8282 VDWAALS = 52556.8026 EELEC = -485203.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 160085.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318195.4968 EKtot = 77961.4801 EPtot = -396156.9769 BOND = 1348.8975 ANGLE = 3692.1928 DIHED = 5423.3399 1-4 NB = 1791.3843 1-4 EEL = 24392.2895 VDWAALS = 52188.7944 EELEC = -484993.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 160086.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318195.7415 EKtot = 77944.3734 EPtot = -396140.1149 BOND = 1445.9675 ANGLE = 3554.5727 DIHED = 5394.9026 1-4 NB = 1767.6133 1-4 EEL = 24331.2844 VDWAALS = 52475.6876 EELEC = -485110.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 160087.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.2673 EKtot = 78068.5044 EPtot = -396263.7717 BOND = 1385.4514 ANGLE = 3598.6380 DIHED = 5375.5635 1-4 NB = 1795.2453 1-4 EEL = 24421.5449 VDWAALS = 52808.5798 EELEC = -485648.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 160088.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318196.5651 EKtot = 78248.7470 EPtot = -396445.3121 BOND = 1363.7029 ANGLE = 3622.5244 DIHED = 5381.6009 1-4 NB = 1788.7021 1-4 EEL = 24351.5338 VDWAALS = 52103.0634 EELEC = -485056.4397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 160089.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -318195.4975 EKtot = 77676.9887 EPtot = -395872.4862 BOND = 1382.5693 ANGLE = 3630.9558 DIHED = 5375.1115 1-4 NB = 1768.0454 1-4 EEL = 24414.3551 VDWAALS = 52038.6872 EELEC = -484482.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 160090.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318195.3025 EKtot = 77991.6696 EPtot = -396186.9721 BOND = 1428.8041 ANGLE = 3621.6431 DIHED = 5372.8719 1-4 NB = 1768.9773 1-4 EEL = 24365.3743 VDWAALS = 52493.1266 EELEC = -485237.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 160091.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318196.0898 EKtot = 77867.9640 EPtot = -396064.0538 BOND = 1413.6937 ANGLE = 3707.3152 DIHED = 5451.1630 1-4 NB = 1763.1548 1-4 EEL = 24312.4519 VDWAALS = 52625.2443 EELEC = -485337.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 160092.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318197.1117 EKtot = 77955.1292 EPtot = -396152.2409 BOND = 1372.1690 ANGLE = 3629.9908 DIHED = 5424.7334 1-4 NB = 1803.3941 1-4 EEL = 24326.6809 VDWAALS = 52440.3781 EELEC = -485149.5871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 160093.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318192.8880 EKtot = 77853.3399 EPtot = -396046.2280 BOND = 1435.3883 ANGLE = 3726.9788 DIHED = 5403.5659 1-4 NB = 1762.6781 1-4 EEL = 24379.6956 VDWAALS = 52549.1409 EELEC = -485303.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 160094.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318197.1559 EKtot = 78522.3892 EPtot = -396719.5452 BOND = 1373.0548 ANGLE = 3623.6312 DIHED = 5441.2658 1-4 NB = 1799.7064 1-4 EEL = 24404.0471 VDWAALS = 52693.3538 EELEC = -486054.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 160095.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318194.0384 EKtot = 77937.3152 EPtot = -396131.3536 BOND = 1465.0632 ANGLE = 3705.8094 DIHED = 5441.6229 1-4 NB = 1804.7198 1-4 EEL = 24395.7058 VDWAALS = 52251.7709 EELEC = -485196.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 160096.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318195.9850 EKtot = 78291.5153 EPtot = -396487.5002 BOND = 1385.8336 ANGLE = 3677.8553 DIHED = 5423.8350 1-4 NB = 1801.8505 1-4 EEL = 24346.5051 VDWAALS = 52633.3801 EELEC = -485756.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 160097.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318196.2989 EKtot = 77995.7690 EPtot = -396192.0679 BOND = 1403.5087 ANGLE = 3676.3945 DIHED = 5389.2363 1-4 NB = 1792.6304 1-4 EEL = 24426.7561 VDWAALS = 52400.1674 EELEC = -485280.7612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 160098.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318195.6943 EKtot = 78147.9522 EPtot = -396343.6466 BOND = 1427.5243 ANGLE = 3719.9430 DIHED = 5385.8069 1-4 NB = 1788.6085 1-4 EEL = 24433.6020 VDWAALS = 52598.6346 EELEC = -485697.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 160099.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318196.7431 EKtot = 78102.0908 EPtot = -396298.8339 BOND = 1383.7523 ANGLE = 3664.4159 DIHED = 5376.5653 1-4 NB = 1798.6360 1-4 EEL = 24374.5570 VDWAALS = 52070.9808 EELEC = -484967.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 160100.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318196.3079 EKtot = 78366.7283 EPtot = -396563.0362 BOND = 1387.2718 ANGLE = 3631.3511 DIHED = 5397.1746 1-4 NB = 1779.0719 1-4 EEL = 24476.0107 VDWAALS = 52599.7037 EELEC = -485833.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 160101.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318194.2009 EKtot = 77989.3697 EPtot = -396183.5706 BOND = 1351.8373 ANGLE = 3685.3721 DIHED = 5443.1568 1-4 NB = 1798.1850 1-4 EEL = 24353.4632 VDWAALS = 52910.1646 EELEC = -485725.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 160102.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.6035 EKtot = 77946.6173 EPtot = -396141.2208 BOND = 1378.8470 ANGLE = 3701.2664 DIHED = 5339.8476 1-4 NB = 1809.0054 1-4 EEL = 24493.4749 VDWAALS = 52512.5585 EELEC = -485376.2206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 160103.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318196.4494 EKtot = 78153.6191 EPtot = -396350.0685 BOND = 1384.1085 ANGLE = 3626.3761 DIHED = 5390.0142 1-4 NB = 1791.0227 1-4 EEL = 24407.1406 VDWAALS = 52099.6533 EELEC = -485048.3839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3771E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 160104.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318194.0100 EKtot = 77763.0478 EPtot = -395957.0577 BOND = 1419.8937 ANGLE = 3698.6466 DIHED = 5427.4171 1-4 NB = 1843.9748 1-4 EEL = 24422.0101 VDWAALS = 52241.9492 EELEC = -485010.9493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 160105.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318194.4212 EKtot = 78185.5929 EPtot = -396380.0140 BOND = 1410.4446 ANGLE = 3667.1350 DIHED = 5434.1438 1-4 NB = 1761.5285 1-4 EEL = 24415.9240 VDWAALS = 52568.6067 EELEC = -485637.7967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 160106.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318195.0970 EKtot = 77793.5791 EPtot = -395988.6762 BOND = 1361.1226 ANGLE = 3701.0394 DIHED = 5412.8949 1-4 NB = 1779.2548 1-4 EEL = 24445.7059 VDWAALS = 52186.2000 EELEC = -484874.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 160107.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318194.2298 EKtot = 78136.3316 EPtot = -396330.5614 BOND = 1344.1247 ANGLE = 3750.0484 DIHED = 5410.1353 1-4 NB = 1794.4956 1-4 EEL = 24424.3063 VDWAALS = 52926.4561 EELEC = -485980.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 160108.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.4515 EKtot = 77943.4165 EPtot = -396137.8681 BOND = 1389.4249 ANGLE = 3701.9218 DIHED = 5438.0251 1-4 NB = 1798.2759 1-4 EEL = 24444.5126 VDWAALS = 51628.2964 EELEC = -484538.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 160109.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.5015 EKtot = 78039.7064 EPtot = -396234.2078 BOND = 1364.1454 ANGLE = 3696.0787 DIHED = 5374.6878 1-4 NB = 1782.4503 1-4 EEL = 24373.1581 VDWAALS = 52700.9861 EELEC = -485525.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 160110.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318194.9329 EKtot = 78120.8055 EPtot = -396315.7384 BOND = 1390.4511 ANGLE = 3675.1403 DIHED = 5377.7493 1-4 NB = 1819.2213 1-4 EEL = 24447.8912 VDWAALS = 52695.0959 EELEC = -485721.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 160111.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318194.9614 EKtot = 77822.5000 EPtot = -396017.4614 BOND = 1388.2784 ANGLE = 3712.6781 DIHED = 5364.5170 1-4 NB = 1786.9145 1-4 EEL = 24394.8976 VDWAALS = 52754.1041 EELEC = -485418.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 160112.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318195.1963 EKtot = 78209.4249 EPtot = -396404.6212 BOND = 1410.5079 ANGLE = 3683.6319 DIHED = 5410.7330 1-4 NB = 1784.8751 1-4 EEL = 24405.2069 VDWAALS = 52240.4967 EELEC = -485340.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 160113.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.2867 EKtot = 78138.3355 EPtot = -396334.6223 BOND = 1368.5681 ANGLE = 3598.1098 DIHED = 5404.3266 1-4 NB = 1825.0049 1-4 EEL = 24464.6740 VDWAALS = 52361.3735 EELEC = -485356.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 160114.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318195.0107 EKtot = 77921.1275 EPtot = -396116.1381 BOND = 1416.8451 ANGLE = 3687.3232 DIHED = 5466.9388 1-4 NB = 1792.5769 1-4 EEL = 24407.6791 VDWAALS = 52236.4116 EELEC = -485123.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 160115.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318195.1116 EKtot = 78368.4791 EPtot = -396563.5906 BOND = 1337.8956 ANGLE = 3696.2627 DIHED = 5418.0107 1-4 NB = 1796.0082 1-4 EEL = 24422.2697 VDWAALS = 52806.6678 EELEC = -486040.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 160116.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318196.2292 EKtot = 78335.7600 EPtot = -396531.9893 BOND = 1442.9411 ANGLE = 3663.3688 DIHED = 5448.3830 1-4 NB = 1831.8211 1-4 EEL = 24359.7515 VDWAALS = 52487.2104 EELEC = -485765.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 160117.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318197.4141 EKtot = 78384.2801 EPtot = -396581.6942 BOND = 1409.3800 ANGLE = 3646.2739 DIHED = 5452.8658 1-4 NB = 1792.4446 1-4 EEL = 24424.4794 VDWAALS = 52392.5949 EELEC = -485699.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 160118.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318196.0313 EKtot = 77871.0468 EPtot = -396067.0781 BOND = 1407.7376 ANGLE = 3696.9523 DIHED = 5372.7906 1-4 NB = 1788.4298 1-4 EEL = 24412.9687 VDWAALS = 51899.8317 EELEC = -484645.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 160119.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318196.6621 EKtot = 78377.5614 EPtot = -396574.2235 BOND = 1384.5198 ANGLE = 3659.6356 DIHED = 5387.6013 1-4 NB = 1774.4836 1-4 EEL = 24415.7821 VDWAALS = 52529.0555 EELEC = -485725.3014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 160120.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318196.4508 EKtot = 78210.1334 EPtot = -396406.5841 BOND = 1332.7494 ANGLE = 3641.0546 DIHED = 5440.8950 1-4 NB = 1806.3759 1-4 EEL = 24441.3324 VDWAALS = 52482.3297 EELEC = -485551.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 160121.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318195.7723 EKtot = 78119.7618 EPtot = -396315.5341 BOND = 1371.9098 ANGLE = 3746.6626 DIHED = 5379.1198 1-4 NB = 1802.9735 1-4 EEL = 24413.1959 VDWAALS = 52073.0386 EELEC = -485102.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 160122.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318197.5971 EKtot = 78126.0881 EPtot = -396323.6853 BOND = 1392.8655 ANGLE = 3646.9902 DIHED = 5362.2755 1-4 NB = 1805.1678 1-4 EEL = 24474.2884 VDWAALS = 52540.2316 EELEC = -485545.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 160123.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318196.3298 EKtot = 77775.9203 EPtot = -395972.2501 BOND = 1420.5538 ANGLE = 3688.5463 DIHED = 5385.2087 1-4 NB = 1798.9673 1-4 EEL = 24412.3260 VDWAALS = 52330.1082 EELEC = -485007.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 160124.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318197.4689 EKtot = 78276.1226 EPtot = -396473.5915 BOND = 1383.0697 ANGLE = 3671.3132 DIHED = 5384.4735 1-4 NB = 1796.5718 1-4 EEL = 24412.0039 VDWAALS = 52168.1319 EELEC = -485289.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 160125.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318194.9359 EKtot = 78001.1204 EPtot = -396196.0563 BOND = 1397.4996 ANGLE = 3712.7550 DIHED = 5394.4485 1-4 NB = 1787.1995 1-4 EEL = 24322.1068 VDWAALS = 52328.6031 EELEC = -485138.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 160126.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.6359 EKtot = 78090.6812 EPtot = -396286.3171 BOND = 1416.9319 ANGLE = 3724.1091 DIHED = 5378.3840 1-4 NB = 1760.9974 1-4 EEL = 24341.7591 VDWAALS = 52314.5447 EELEC = -485223.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 160127.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318197.3426 EKtot = 78228.4457 EPtot = -396425.7883 BOND = 1334.0807 ANGLE = 3702.6677 DIHED = 5380.2450 1-4 NB = 1808.1084 1-4 EEL = 24447.2691 VDWAALS = 52373.8199 EELEC = -485471.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 160128.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318196.4945 EKtot = 77894.9690 EPtot = -396091.4635 BOND = 1323.7765 ANGLE = 3750.9845 DIHED = 5378.9242 1-4 NB = 1798.0765 1-4 EEL = 24352.5445 VDWAALS = 52683.4800 EELEC = -485379.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 160129.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318196.6393 EKtot = 78189.2583 EPtot = -396385.8976 BOND = 1419.1558 ANGLE = 3662.7373 DIHED = 5378.7362 1-4 NB = 1782.2187 1-4 EEL = 24396.2094 VDWAALS = 52197.1103 EELEC = -485222.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 160130.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318195.2824 EKtot = 78334.4953 EPtot = -396529.7777 BOND = 1386.7509 ANGLE = 3704.4818 DIHED = 5381.1610 1-4 NB = 1787.0343 1-4 EEL = 24366.5521 VDWAALS = 51885.2890 EELEC = -485041.0467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 160131.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.9776 EKtot = 77981.3271 EPtot = -396177.3046 BOND = 1449.6704 ANGLE = 3677.0270 DIHED = 5343.6480 1-4 NB = 1779.1717 1-4 EEL = 24393.8718 VDWAALS = 52655.4224 EELEC = -485476.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 160132.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318194.0975 EKtot = 77798.5521 EPtot = -395992.6496 BOND = 1370.8313 ANGLE = 3626.5816 DIHED = 5372.2581 1-4 NB = 1806.0342 1-4 EEL = 24455.6613 VDWAALS = 52044.2518 EELEC = -484668.2679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 160133.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318194.5149 EKtot = 77804.5227 EPtot = -395999.0375 BOND = 1347.7710 ANGLE = 3704.1991 DIHED = 5395.5196 1-4 NB = 1784.0944 1-4 EEL = 24415.6982 VDWAALS = 52656.0144 EELEC = -485302.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 160134.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318194.9381 EKtot = 77829.9716 EPtot = -396024.9096 BOND = 1330.0109 ANGLE = 3698.5255 DIHED = 5398.7258 1-4 NB = 1806.2532 1-4 EEL = 24383.8866 VDWAALS = 52272.6909 EELEC = -484915.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 160135.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318195.3035 EKtot = 78319.5571 EPtot = -396514.8606 BOND = 1315.4778 ANGLE = 3650.7633 DIHED = 5400.2258 1-4 NB = 1805.2640 1-4 EEL = 24423.6310 VDWAALS = 52388.4504 EELEC = -485498.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 160136.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.4386 EKtot = 78051.1528 EPtot = -396247.5914 BOND = 1395.6860 ANGLE = 3641.3750 DIHED = 5435.8981 1-4 NB = 1774.7310 1-4 EEL = 24409.2239 VDWAALS = 52555.4786 EELEC = -485459.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 160137.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.8341 EKtot = 78090.7373 EPtot = -396286.5714 BOND = 1322.6612 ANGLE = 3701.8134 DIHED = 5394.5459 1-4 NB = 1770.4396 1-4 EEL = 24426.1529 VDWAALS = 52252.3966 EELEC = -485154.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 160138.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318195.9000 EKtot = 77831.6167 EPtot = -396027.5167 BOND = 1410.2436 ANGLE = 3621.9773 DIHED = 5418.9585 1-4 NB = 1774.0488 1-4 EEL = 24361.1658 VDWAALS = 52738.5297 EELEC = -485352.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 160139.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318194.6331 EKtot = 77642.3608 EPtot = -395836.9939 BOND = 1359.4831 ANGLE = 3718.0991 DIHED = 5402.5789 1-4 NB = 1779.2111 1-4 EEL = 24422.5006 VDWAALS = 52188.4544 EELEC = -484707.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 160140.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318194.5417 EKtot = 77951.1502 EPtot = -396145.6919 BOND = 1418.8777 ANGLE = 3616.9026 DIHED = 5409.6915 1-4 NB = 1798.7023 1-4 EEL = 24447.7671 VDWAALS = 52279.1595 EELEC = -485116.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 160141.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318194.8214 EKtot = 77874.5541 EPtot = -396069.3755 BOND = 1416.6130 ANGLE = 3682.2936 DIHED = 5396.1782 1-4 NB = 1792.2044 1-4 EEL = 24326.7941 VDWAALS = 52416.0875 EELEC = -485099.5463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 160142.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318194.2208 EKtot = 78361.4947 EPtot = -396555.7156 BOND = 1370.8665 ANGLE = 3746.5531 DIHED = 5416.2855 1-4 NB = 1791.3502 1-4 EEL = 24414.3051 VDWAALS = 52398.2026 EELEC = -485693.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 160143.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318193.8172 EKtot = 77966.3731 EPtot = -396160.1903 BOND = 1354.0170 ANGLE = 3677.0929 DIHED = 5435.8271 1-4 NB = 1809.9776 1-4 EEL = 24420.7426 VDWAALS = 52586.9916 EELEC = -485444.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 160144.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.5629 EKtot = 78039.5966 EPtot = -396234.1595 BOND = 1356.7528 ANGLE = 3640.3957 DIHED = 5385.9809 1-4 NB = 1814.3245 1-4 EEL = 24417.3534 VDWAALS = 53103.1016 EELEC = -485952.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7473E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 160145.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318195.0460 EKtot = 78085.8146 EPtot = -396280.8606 BOND = 1386.9396 ANGLE = 3673.3153 DIHED = 5420.5360 1-4 NB = 1800.8027 1-4 EEL = 24385.2412 VDWAALS = 53022.9381 EELEC = -485970.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 160146.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318196.5266 EKtot = 78270.3115 EPtot = -396466.8380 BOND = 1402.7014 ANGLE = 3625.7565 DIHED = 5389.8719 1-4 NB = 1791.2414 1-4 EEL = 24400.3052 VDWAALS = 52659.7723 EELEC = -485736.4868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 160147.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318196.8024 EKtot = 78023.1006 EPtot = -396219.9031 BOND = 1371.7977 ANGLE = 3649.5300 DIHED = 5408.1683 1-4 NB = 1811.1878 1-4 EEL = 24341.4054 VDWAALS = 52274.6173 EELEC = -485076.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 160148.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318198.2669 EKtot = 78364.7673 EPtot = -396563.0342 BOND = 1421.5086 ANGLE = 3651.0790 DIHED = 5386.3445 1-4 NB = 1818.3189 1-4 EEL = 24312.5935 VDWAALS = 52537.7696 EELEC = -485690.6484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 160149.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318196.2468 EKtot = 77894.0473 EPtot = -396090.2941 BOND = 1405.7617 ANGLE = 3607.4483 DIHED = 5387.9340 1-4 NB = 1795.3871 1-4 EEL = 24437.2098 VDWAALS = 52382.1645 EELEC = -485106.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 160150.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318194.6204 EKtot = 77971.8804 EPtot = -396166.5008 BOND = 1444.5000 ANGLE = 3717.8450 DIHED = 5391.8826 1-4 NB = 1788.0981 1-4 EEL = 24381.0857 VDWAALS = 52164.3231 EELEC = -485054.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 160151.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318197.0051 EKtot = 77956.7220 EPtot = -396153.7271 BOND = 1419.5852 ANGLE = 3688.6421 DIHED = 5384.7337 1-4 NB = 1812.5916 1-4 EEL = 24391.9102 VDWAALS = 52150.7683 EELEC = -485001.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 160152.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.3149 EKtot = 77999.4373 EPtot = -396195.7522 BOND = 1397.4719 ANGLE = 3681.5272 DIHED = 5383.6977 1-4 NB = 1775.6573 1-4 EEL = 24363.7499 VDWAALS = 53088.0281 EELEC = -485885.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 160153.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318195.6209 EKtot = 77938.8807 EPtot = -396134.5015 BOND = 1405.1981 ANGLE = 3797.2486 DIHED = 5424.8538 1-4 NB = 1776.7152 1-4 EEL = 24343.3946 VDWAALS = 52783.1140 EELEC = -485665.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 160154.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318195.0382 EKtot = 78119.4210 EPtot = -396314.4593 BOND = 1374.0301 ANGLE = 3719.4220 DIHED = 5392.3478 1-4 NB = 1808.8938 1-4 EEL = 24362.0249 VDWAALS = 52887.4645 EELEC = -485858.6423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 160155.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318195.8321 EKtot = 78156.6078 EPtot = -396352.4399 BOND = 1411.0769 ANGLE = 3681.4728 DIHED = 5419.6456 1-4 NB = 1822.8281 1-4 EEL = 24456.8796 VDWAALS = 52199.2740 EELEC = -485343.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 160156.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318197.5218 EKtot = 78176.7344 EPtot = -396374.2562 BOND = 1432.7830 ANGLE = 3732.0679 DIHED = 5399.6787 1-4 NB = 1787.8770 1-4 EEL = 24400.1568 VDWAALS = 52339.6526 EELEC = -485466.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 160157.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318196.4283 EKtot = 77755.0500 EPtot = -395951.4783 BOND = 1335.7123 ANGLE = 3653.8672 DIHED = 5383.1998 1-4 NB = 1815.8692 1-4 EEL = 24408.8164 VDWAALS = 52610.3440 EELEC = -485159.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 160158.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318195.2060 EKtot = 78062.3380 EPtot = -396257.5440 BOND = 1402.7707 ANGLE = 3690.8955 DIHED = 5398.5563 1-4 NB = 1776.3199 1-4 EEL = 24411.6654 VDWAALS = 52694.1018 EELEC = -485631.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 160159.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318196.3283 EKtot = 78033.9268 EPtot = -396230.2551 BOND = 1342.0888 ANGLE = 3648.4532 DIHED = 5375.4855 1-4 NB = 1802.3944 1-4 EEL = 24469.8295 VDWAALS = 52823.2669 EELEC = -485691.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 160160.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318196.5894 EKtot = 78074.2121 EPtot = -396270.8016 BOND = 1358.9103 ANGLE = 3731.3956 DIHED = 5329.3931 1-4 NB = 1799.6036 1-4 EEL = 24480.4192 VDWAALS = 52433.3394 EELEC = -485403.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 160161.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318195.8112 EKtot = 77673.5693 EPtot = -395869.3805 BOND = 1403.2589 ANGLE = 3749.6808 DIHED = 5335.5563 1-4 NB = 1776.3999 1-4 EEL = 24353.8361 VDWAALS = 52370.3002 EELEC = -484858.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 160162.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318194.5988 EKtot = 78114.5966 EPtot = -396309.1954 BOND = 1392.1370 ANGLE = 3735.6136 DIHED = 5381.7438 1-4 NB = 1770.7625 1-4 EEL = 24405.3059 VDWAALS = 52033.6578 EELEC = -485028.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 160163.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318195.6255 EKtot = 78114.7319 EPtot = -396310.3574 BOND = 1378.3824 ANGLE = 3706.4491 DIHED = 5389.6639 1-4 NB = 1766.6597 1-4 EEL = 24450.9700 VDWAALS = 52113.3746 EELEC = -485115.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 160164.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318196.2255 EKtot = 77869.9385 EPtot = -396066.1640 BOND = 1345.7103 ANGLE = 3752.2049 DIHED = 5389.6684 1-4 NB = 1797.8180 1-4 EEL = 24375.8024 VDWAALS = 52367.8155 EELEC = -485095.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 160165.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318194.9058 EKtot = 78170.7783 EPtot = -396365.6841 BOND = 1356.8186 ANGLE = 3778.9063 DIHED = 5385.5375 1-4 NB = 1801.5155 1-4 EEL = 24385.0002 VDWAALS = 52592.8143 EELEC = -485666.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 160166.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318196.0801 EKtot = 78440.4106 EPtot = -396636.4907 BOND = 1403.1135 ANGLE = 3701.4090 DIHED = 5402.1389 1-4 NB = 1774.0728 1-4 EEL = 24396.4447 VDWAALS = 53013.8271 EELEC = -486327.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 160167.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.9940 EKtot = 78001.9026 EPtot = -396197.8966 BOND = 1383.4051 ANGLE = 3652.3645 DIHED = 5384.3526 1-4 NB = 1783.0285 1-4 EEL = 24361.3333 VDWAALS = 52097.7473 EELEC = -484860.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 160168.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318195.3256 EKtot = 77984.4175 EPtot = -396179.7431 BOND = 1391.4626 ANGLE = 3808.8368 DIHED = 5401.2615 1-4 NB = 1788.2287 1-4 EEL = 24368.3414 VDWAALS = 52338.9125 EELEC = -485276.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 160169.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318196.4177 EKtot = 78348.3382 EPtot = -396544.7559 BOND = 1382.6703 ANGLE = 3691.7253 DIHED = 5452.4119 1-4 NB = 1807.4712 1-4 EEL = 24371.4153 VDWAALS = 52497.3137 EELEC = -485747.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 160170.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318195.7611 EKtot = 78006.2112 EPtot = -396201.9723 BOND = 1415.2182 ANGLE = 3675.3099 DIHED = 5407.4304 1-4 NB = 1789.1417 1-4 EEL = 24372.6206 VDWAALS = 52517.8214 EELEC = -485379.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7815E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 160171.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318196.7443 EKtot = 78206.8646 EPtot = -396403.6089 BOND = 1412.1733 ANGLE = 3655.0916 DIHED = 5400.6839 1-4 NB = 1782.5317 1-4 EEL = 24423.6293 VDWAALS = 52897.4021 EELEC = -485975.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 160172.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.0687 EKtot = 78030.6569 EPtot = -396226.7257 BOND = 1385.7569 ANGLE = 3723.2427 DIHED = 5413.3055 1-4 NB = 1796.0304 1-4 EEL = 24366.1628 VDWAALS = 52385.5790 EELEC = -485296.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 160173.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318196.4569 EKtot = 77816.7545 EPtot = -396013.2114 BOND = 1414.8913 ANGLE = 3658.2996 DIHED = 5403.7773 1-4 NB = 1808.9976 1-4 EEL = 24434.6933 VDWAALS = 51854.7076 EELEC = -484588.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 160174.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.4894 EKtot = 78183.7398 EPtot = -396380.2293 BOND = 1379.6131 ANGLE = 3709.6863 DIHED = 5362.5505 1-4 NB = 1799.3873 1-4 EEL = 24385.0844 VDWAALS = 52962.9013 EELEC = -485979.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 160175.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318196.1869 EKtot = 78225.6921 EPtot = -396421.8790 BOND = 1362.3715 ANGLE = 3640.5052 DIHED = 5418.5444 1-4 NB = 1803.4995 1-4 EEL = 24397.7448 VDWAALS = 53042.1445 EELEC = -486086.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 160176.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318196.6404 EKtot = 78165.4082 EPtot = -396362.0486 BOND = 1424.1273 ANGLE = 3665.3808 DIHED = 5383.3824 1-4 NB = 1814.1991 1-4 EEL = 24345.3932 VDWAALS = 52314.8650 EELEC = -485309.3964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 160177.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318196.0552 EKtot = 77928.9104 EPtot = -396124.9656 BOND = 1356.5141 ANGLE = 3732.1225 DIHED = 5434.2432 1-4 NB = 1785.6704 1-4 EEL = 24366.4312 VDWAALS = 52843.7753 EELEC = -485643.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 160178.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318195.5724 EKtot = 78268.1028 EPtot = -396463.6752 BOND = 1386.7688 ANGLE = 3711.8441 DIHED = 5426.8556 1-4 NB = 1797.6727 1-4 EEL = 24418.1934 VDWAALS = 52651.6839 EELEC = -485856.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 160179.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318196.0762 EKtot = 78293.8567 EPtot = -396489.9329 BOND = 1391.2791 ANGLE = 3802.5511 DIHED = 5387.7639 1-4 NB = 1787.8540 1-4 EEL = 24298.5321 VDWAALS = 52289.5102 EELEC = -485447.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 160180.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318196.5097 EKtot = 77913.4039 EPtot = -396109.9135 BOND = 1406.3139 ANGLE = 3612.3776 DIHED = 5382.5413 1-4 NB = 1825.2774 1-4 EEL = 24461.5719 VDWAALS = 52664.0787 EELEC = -485462.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6076E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 160181.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318195.4372 EKtot = 78066.6532 EPtot = -396262.0903 BOND = 1399.7084 ANGLE = 3718.3958 DIHED = 5403.3456 1-4 NB = 1773.1243 1-4 EEL = 24414.2531 VDWAALS = 52717.5128 EELEC = -485688.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 160182.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318195.4683 EKtot = 77964.3798 EPtot = -396159.8481 BOND = 1356.9002 ANGLE = 3730.9068 DIHED = 5408.2852 1-4 NB = 1782.8305 1-4 EEL = 24385.0887 VDWAALS = 52242.0691 EELEC = -485065.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 160183.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318195.5365 EKtot = 78058.1247 EPtot = -396253.6613 BOND = 1384.3744 ANGLE = 3698.2484 DIHED = 5435.0403 1-4 NB = 1779.6889 1-4 EEL = 24343.7989 VDWAALS = 52066.7538 EELEC = -484961.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 160184.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318197.1036 EKtot = 78192.5585 EPtot = -396389.6621 BOND = 1402.8689 ANGLE = 3730.9813 DIHED = 5432.2011 1-4 NB = 1799.8165 1-4 EEL = 24361.7373 VDWAALS = 52334.4969 EELEC = -485451.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 160185.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318196.0774 EKtot = 78251.7480 EPtot = -396447.8254 BOND = 1381.4323 ANGLE = 3738.2241 DIHED = 5418.0654 1-4 NB = 1743.5462 1-4 EEL = 24382.9197 VDWAALS = 52554.8577 EELEC = -485666.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 160186.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318196.6010 EKtot = 78213.1392 EPtot = -396409.7402 BOND = 1395.2401 ANGLE = 3652.5952 DIHED = 5404.3071 1-4 NB = 1778.9605 1-4 EEL = 24363.6448 VDWAALS = 52934.2565 EELEC = -485938.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 160187.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318195.5457 EKtot = 77963.2260 EPtot = -396158.7718 BOND = 1396.0766 ANGLE = 3732.8898 DIHED = 5396.0779 1-4 NB = 1779.0042 1-4 EEL = 24383.8414 VDWAALS = 52519.5312 EELEC = -485366.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 160188.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318194.1495 EKtot = 77875.0238 EPtot = -396069.1732 BOND = 1385.5176 ANGLE = 3731.5879 DIHED = 5403.5030 1-4 NB = 1786.2132 1-4 EEL = 24500.8463 VDWAALS = 52230.3682 EELEC = -485107.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 160189.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318196.2212 EKtot = 78286.5899 EPtot = -396482.8111 BOND = 1429.9210 ANGLE = 3733.0248 DIHED = 5369.3018 1-4 NB = 1791.7274 1-4 EEL = 24374.6303 VDWAALS = 53201.5147 EELEC = -486382.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 160190.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318196.8959 EKtot = 78231.0817 EPtot = -396427.9775 BOND = 1423.0200 ANGLE = 3700.9002 DIHED = 5408.7550 1-4 NB = 1782.3305 1-4 EEL = 24438.3477 VDWAALS = 52729.2965 EELEC = -485910.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 160191.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318196.0076 EKtot = 78248.7921 EPtot = -396444.7997 BOND = 1352.8791 ANGLE = 3624.4427 DIHED = 5395.3785 1-4 NB = 1829.2625 1-4 EEL = 24451.6574 VDWAALS = 52550.7481 EELEC = -485649.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 160192.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318193.9108 EKtot = 77880.4147 EPtot = -396074.3255 BOND = 1457.0731 ANGLE = 3682.4019 DIHED = 5375.9567 1-4 NB = 1787.1606 1-4 EEL = 24468.5326 VDWAALS = 52210.3876 EELEC = -485055.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 160193.000 TEMP(K) = 299.70 PRESS = 0.0 Etot = -318196.2999 EKtot = 77619.7363 EPtot = -395816.0363 BOND = 1392.1006 ANGLE = 3676.1401 DIHED = 5416.4155 1-4 NB = 1801.3279 1-4 EEL = 24462.1793 VDWAALS = 52742.7040 EELEC = -485306.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 160194.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318196.0310 EKtot = 77884.7881 EPtot = -396080.8191 BOND = 1378.0949 ANGLE = 3748.1798 DIHED = 5394.5672 1-4 NB = 1782.6615 1-4 EEL = 24407.7963 VDWAALS = 52258.9558 EELEC = -485051.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 160195.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318196.2739 EKtot = 78245.8651 EPtot = -396442.1390 BOND = 1368.2750 ANGLE = 3710.5497 DIHED = 5401.4984 1-4 NB = 1809.8307 1-4 EEL = 24416.5191 VDWAALS = 52404.7790 EELEC = -485553.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 160196.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318195.4993 EKtot = 78033.1702 EPtot = -396228.6695 BOND = 1419.2280 ANGLE = 3667.7949 DIHED = 5378.5136 1-4 NB = 1783.2509 1-4 EEL = 24453.0058 VDWAALS = 52773.1347 EELEC = -485703.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 160197.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318196.4850 EKtot = 78211.7331 EPtot = -396408.2181 BOND = 1382.0789 ANGLE = 3703.2645 DIHED = 5409.3862 1-4 NB = 1793.3020 1-4 EEL = 24442.6593 VDWAALS = 53018.2429 EELEC = -486157.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 160198.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318195.6301 EKtot = 77995.4089 EPtot = -396191.0391 BOND = 1387.3125 ANGLE = 3663.6836 DIHED = 5411.1150 1-4 NB = 1780.6344 1-4 EEL = 24421.5197 VDWAALS = 52321.4420 EELEC = -485176.7463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 160199.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.5586 EKtot = 78001.8221 EPtot = -396197.3806 BOND = 1442.3445 ANGLE = 3711.0679 DIHED = 5395.4343 1-4 NB = 1787.2011 1-4 EEL = 24373.5812 VDWAALS = 52628.0228 EELEC = -485535.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 160200.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.2031 EKtot = 78051.3922 EPtot = -396247.5953 BOND = 1398.0024 ANGLE = 3704.7598 DIHED = 5416.3299 1-4 NB = 1740.8552 1-4 EEL = 24331.0362 VDWAALS = 52312.8372 EELEC = -485151.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3509E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 160201.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.3070 EKtot = 77966.2499 EPtot = -396161.5568 BOND = 1388.4905 ANGLE = 3758.4649 DIHED = 5399.6625 1-4 NB = 1778.1730 1-4 EEL = 24429.5045 VDWAALS = 52303.5758 EELEC = -485219.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 160202.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318196.6531 EKtot = 78360.0552 EPtot = -396556.7083 BOND = 1375.8616 ANGLE = 3678.3624 DIHED = 5399.3136 1-4 NB = 1789.0688 1-4 EEL = 24430.4631 VDWAALS = 51762.8358 EELEC = -484992.6135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 160203.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318196.3663 EKtot = 78167.3946 EPtot = -396363.7609 BOND = 1408.9445 ANGLE = 3641.6734 DIHED = 5423.9608 1-4 NB = 1793.9086 1-4 EEL = 24382.1968 VDWAALS = 52266.4344 EELEC = -485280.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 160204.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318196.0046 EKtot = 77887.8095 EPtot = -396083.8140 BOND = 1385.7012 ANGLE = 3631.8427 DIHED = 5407.5300 1-4 NB = 1768.6857 1-4 EEL = 24414.6050 VDWAALS = 52667.1140 EELEC = -485359.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 160205.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318194.2907 EKtot = 77925.1458 EPtot = -396119.4365 BOND = 1378.4590 ANGLE = 3646.6497 DIHED = 5421.1083 1-4 NB = 1809.9891 1-4 EEL = 24474.9263 VDWAALS = 53204.6078 EELEC = -486055.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 160206.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.2208 EKtot = 77980.9111 EPtot = -396176.1319 BOND = 1342.6909 ANGLE = 3688.3213 DIHED = 5384.0858 1-4 NB = 1796.2612 1-4 EEL = 24423.7994 VDWAALS = 52355.8189 EELEC = -485167.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 160207.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318196.9160 EKtot = 78187.7660 EPtot = -396384.6820 BOND = 1389.9784 ANGLE = 3692.3680 DIHED = 5361.1535 1-4 NB = 1799.5457 1-4 EEL = 24386.3867 VDWAALS = 52879.7343 EELEC = -485893.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 160208.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318195.4291 EKtot = 77781.6501 EPtot = -395977.0791 BOND = 1402.4386 ANGLE = 3674.1359 DIHED = 5406.2990 1-4 NB = 1795.1940 1-4 EEL = 24344.0981 VDWAALS = 52381.9892 EELEC = -484981.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 160209.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318196.2838 EKtot = 78374.9832 EPtot = -396571.2670 BOND = 1396.8325 ANGLE = 3626.2500 DIHED = 5410.4346 1-4 NB = 1757.6603 1-4 EEL = 24420.2493 VDWAALS = 52674.2927 EELEC = -485856.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 160210.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318196.4592 EKtot = 77882.1705 EPtot = -396078.6297 BOND = 1397.5416 ANGLE = 3684.0483 DIHED = 5409.3477 1-4 NB = 1786.1776 1-4 EEL = 24392.9474 VDWAALS = 52781.5426 EELEC = -485530.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 160211.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318196.2001 EKtot = 77945.7093 EPtot = -396141.9094 BOND = 1364.4768 ANGLE = 3687.3372 DIHED = 5416.9950 1-4 NB = 1795.5860 1-4 EEL = 24396.1130 VDWAALS = 52314.4215 EELEC = -485116.8389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 160212.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318196.7620 EKtot = 77938.5125 EPtot = -396135.2746 BOND = 1396.5514 ANGLE = 3670.2181 DIHED = 5370.0568 1-4 NB = 1767.0571 1-4 EEL = 24367.7722 VDWAALS = 52471.8039 EELEC = -485178.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 160213.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318197.1007 EKtot = 78327.9351 EPtot = -396525.0357 BOND = 1399.5311 ANGLE = 3687.5300 DIHED = 5359.7902 1-4 NB = 1771.2972 1-4 EEL = 24372.7055 VDWAALS = 52383.3063 EELEC = -485499.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 160214.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318197.3270 EKtot = 78434.3205 EPtot = -396631.6475 BOND = 1367.7030 ANGLE = 3745.1891 DIHED = 5393.7064 1-4 NB = 1783.2272 1-4 EEL = 24366.7476 VDWAALS = 51842.2236 EELEC = -485130.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 160215.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318195.2774 EKtot = 78020.5836 EPtot = -396215.8610 BOND = 1410.4416 ANGLE = 3698.7187 DIHED = 5355.8855 1-4 NB = 1749.1391 1-4 EEL = 24330.2662 VDWAALS = 52134.6987 EELEC = -484895.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 160216.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318196.1255 EKtot = 78098.7267 EPtot = -396294.8521 BOND = 1397.1015 ANGLE = 3643.5234 DIHED = 5417.7423 1-4 NB = 1803.9620 1-4 EEL = 24399.9906 VDWAALS = 52426.1453 EELEC = -485383.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 160217.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318197.0811 EKtot = 78100.2686 EPtot = -396297.3496 BOND = 1378.1290 ANGLE = 3704.9592 DIHED = 5380.9402 1-4 NB = 1766.7943 1-4 EEL = 24332.8831 VDWAALS = 52435.6030 EELEC = -485296.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 160218.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318195.1567 EKtot = 78108.5607 EPtot = -396303.7174 BOND = 1444.2623 ANGLE = 3782.1443 DIHED = 5425.3091 1-4 NB = 1777.8624 1-4 EEL = 24359.8361 VDWAALS = 52180.0051 EELEC = -485273.1368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 160219.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318195.5079 EKtot = 77751.6374 EPtot = -395947.1453 BOND = 1392.9718 ANGLE = 3701.6900 DIHED = 5441.1100 1-4 NB = 1776.9413 1-4 EEL = 24362.3565 VDWAALS = 51636.3369 EELEC = -484258.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 160220.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318196.0255 EKtot = 78113.4776 EPtot = -396309.5031 BOND = 1475.4088 ANGLE = 3703.7310 DIHED = 5400.2308 1-4 NB = 1742.6109 1-4 EEL = 24368.7811 VDWAALS = 52546.7535 EELEC = -485547.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 160221.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318195.6518 EKtot = 78387.2739 EPtot = -396582.9258 BOND = 1395.8218 ANGLE = 3713.2136 DIHED = 5401.3993 1-4 NB = 1808.7199 1-4 EEL = 24423.1926 VDWAALS = 52039.1798 EELEC = -485364.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 160222.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.4966 EKtot = 78068.6098 EPtot = -396265.1064 BOND = 1406.1032 ANGLE = 3673.3698 DIHED = 5400.9082 1-4 NB = 1784.1112 1-4 EEL = 24433.4315 VDWAALS = 52330.6048 EELEC = -485293.6351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 160223.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318195.0213 EKtot = 77937.0701 EPtot = -396132.0914 BOND = 1327.0672 ANGLE = 3764.2239 DIHED = 5453.4209 1-4 NB = 1793.3922 1-4 EEL = 24356.4012 VDWAALS = 52548.8861 EELEC = -485375.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 160224.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318194.8079 EKtot = 78207.8161 EPtot = -396402.6241 BOND = 1401.0023 ANGLE = 3697.1918 DIHED = 5406.5913 1-4 NB = 1775.3421 1-4 EEL = 24416.5936 VDWAALS = 52285.6601 EELEC = -485385.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 160225.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318196.2960 EKtot = 78148.1978 EPtot = -396344.4938 BOND = 1342.4217 ANGLE = 3717.7644 DIHED = 5402.5626 1-4 NB = 1776.6593 1-4 EEL = 24361.6362 VDWAALS = 52187.4603 EELEC = -485132.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 160226.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.8689 EKtot = 78088.7990 EPtot = -396284.6678 BOND = 1359.1959 ANGLE = 3719.8764 DIHED = 5413.1335 1-4 NB = 1812.3384 1-4 EEL = 24362.0782 VDWAALS = 52752.4223 EELEC = -485703.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 160227.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318196.1179 EKtot = 78176.6706 EPtot = -396372.7885 BOND = 1404.9583 ANGLE = 3722.5030 DIHED = 5398.7883 1-4 NB = 1776.8950 1-4 EEL = 24349.4847 VDWAALS = 52519.5166 EELEC = -485544.9345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 160228.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318195.9576 EKtot = 78047.6786 EPtot = -396243.6362 BOND = 1411.8487 ANGLE = 3762.8350 DIHED = 5410.8858 1-4 NB = 1736.9023 1-4 EEL = 24345.8730 VDWAALS = 52213.8804 EELEC = -485125.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 160229.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318194.8946 EKtot = 77823.5948 EPtot = -396018.4894 BOND = 1401.9766 ANGLE = 3776.0259 DIHED = 5401.1273 1-4 NB = 1795.8196 1-4 EEL = 24343.2836 VDWAALS = 52028.4078 EELEC = -484765.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 160230.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318196.9602 EKtot = 78150.1053 EPtot = -396347.0655 BOND = 1437.0054 ANGLE = 3751.1974 DIHED = 5415.4380 1-4 NB = 1795.6626 1-4 EEL = 24376.0078 VDWAALS = 52764.7468 EELEC = -485887.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 160231.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318195.3153 EKtot = 77810.4869 EPtot = -396005.8022 BOND = 1428.2371 ANGLE = 3769.1102 DIHED = 5396.9460 1-4 NB = 1780.1867 1-4 EEL = 24396.7636 VDWAALS = 52305.8110 EELEC = -485082.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 160232.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318197.0709 EKtot = 78046.5336 EPtot = -396243.6045 BOND = 1378.6044 ANGLE = 3774.2904 DIHED = 5433.9875 1-4 NB = 1790.2059 1-4 EEL = 24429.1642 VDWAALS = 52472.9786 EELEC = -485522.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 160233.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318197.7349 EKtot = 78056.5314 EPtot = -396254.2663 BOND = 1405.6842 ANGLE = 3815.0266 DIHED = 5420.3257 1-4 NB = 1775.4622 1-4 EEL = 24311.0922 VDWAALS = 52390.1116 EELEC = -485371.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9937E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 160234.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318197.6976 EKtot = 77931.1093 EPtot = -396128.8069 BOND = 1407.0859 ANGLE = 3723.6728 DIHED = 5445.2246 1-4 NB = 1796.4774 1-4 EEL = 24422.1765 VDWAALS = 52781.6571 EELEC = -485705.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 160235.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318196.4181 EKtot = 78303.1780 EPtot = -396499.5961 BOND = 1401.2913 ANGLE = 3789.5763 DIHED = 5395.6610 1-4 NB = 1771.1345 1-4 EEL = 24362.8290 VDWAALS = 52968.9445 EELEC = -486189.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 160236.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318196.7888 EKtot = 78024.9027 EPtot = -396221.6915 BOND = 1344.2585 ANGLE = 3764.7768 DIHED = 5367.5132 1-4 NB = 1789.0142 1-4 EEL = 24392.7135 VDWAALS = 52361.7420 EELEC = -485241.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 160237.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318196.7617 EKtot = 78191.3383 EPtot = -396388.1000 BOND = 1418.4052 ANGLE = 3704.3999 DIHED = 5418.3689 1-4 NB = 1789.9663 1-4 EEL = 24353.5320 VDWAALS = 52989.6749 EELEC = -486062.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 160238.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318195.8389 EKtot = 77772.2528 EPtot = -395968.0917 BOND = 1407.8496 ANGLE = 3726.3153 DIHED = 5398.2314 1-4 NB = 1798.8838 1-4 EEL = 24366.6555 VDWAALS = 52594.1450 EELEC = -485260.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 160239.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318195.9300 EKtot = 78094.3416 EPtot = -396290.2716 BOND = 1355.4484 ANGLE = 3724.1995 DIHED = 5378.6117 1-4 NB = 1794.9179 1-4 EEL = 24360.4878 VDWAALS = 52155.9553 EELEC = -485059.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 160240.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318196.3315 EKtot = 78397.5020 EPtot = -396593.8335 BOND = 1436.2875 ANGLE = 3677.3398 DIHED = 5368.9829 1-4 NB = 1780.9046 1-4 EEL = 24375.5918 VDWAALS = 52478.7818 EELEC = -485711.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 160241.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318195.5600 EKtot = 78156.2232 EPtot = -396351.7832 BOND = 1425.8857 ANGLE = 3672.2870 DIHED = 5403.4825 1-4 NB = 1751.7722 1-4 EEL = 24423.2608 VDWAALS = 52885.7514 EELEC = -485914.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 160242.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318194.3818 EKtot = 77873.7205 EPtot = -396068.1023 BOND = 1431.2452 ANGLE = 3686.6524 DIHED = 5372.5108 1-4 NB = 1788.8308 1-4 EEL = 24443.1303 VDWAALS = 52453.2720 EELEC = -485243.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 160243.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.2596 EKtot = 77967.6964 EPtot = -396162.9561 BOND = 1421.7874 ANGLE = 3744.0017 DIHED = 5444.3427 1-4 NB = 1781.4906 1-4 EEL = 24404.5769 VDWAALS = 52842.3301 EELEC = -485801.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 160244.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318196.2962 EKtot = 78322.9383 EPtot = -396519.2345 BOND = 1394.7957 ANGLE = 3727.5833 DIHED = 5403.1454 1-4 NB = 1776.3361 1-4 EEL = 24401.9333 VDWAALS = 52641.2338 EELEC = -485864.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 160245.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.3757 EKtot = 78091.7038 EPtot = -396287.0795 BOND = 1381.4804 ANGLE = 3754.7558 DIHED = 5424.5679 1-4 NB = 1796.6906 1-4 EEL = 24429.6576 VDWAALS = 52918.7312 EELEC = -485992.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 160246.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.7419 EKtot = 78040.4084 EPtot = -396235.1504 BOND = 1395.7205 ANGLE = 3791.7550 DIHED = 5397.6826 1-4 NB = 1786.4759 1-4 EEL = 24397.9615 VDWAALS = 52212.7656 EELEC = -485217.5115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 160247.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318195.7417 EKtot = 78169.9383 EPtot = -396365.6801 BOND = 1386.6260 ANGLE = 3698.9826 DIHED = 5360.7379 1-4 NB = 1772.1499 1-4 EEL = 24419.0559 VDWAALS = 52058.8281 EELEC = -485062.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 160248.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318197.2829 EKtot = 78403.6762 EPtot = -396600.9591 BOND = 1341.8270 ANGLE = 3690.8606 DIHED = 5344.5012 1-4 NB = 1811.2492 1-4 EEL = 24426.9640 VDWAALS = 52103.0277 EELEC = -485319.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 160249.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318195.7194 EKtot = 78314.1436 EPtot = -396509.8630 BOND = 1422.8497 ANGLE = 3735.2627 DIHED = 5368.8576 1-4 NB = 1793.7570 1-4 EEL = 24443.1807 VDWAALS = 52186.9157 EELEC = -485460.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 160250.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318196.3381 EKtot = 77844.1070 EPtot = -396040.4451 BOND = 1413.1314 ANGLE = 3679.6140 DIHED = 5400.6717 1-4 NB = 1804.9414 1-4 EEL = 24392.5273 VDWAALS = 52436.8619 EELEC = -485168.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 160251.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318195.2533 EKtot = 77868.5255 EPtot = -396063.7788 BOND = 1347.3911 ANGLE = 3767.8732 DIHED = 5383.5280 1-4 NB = 1805.8931 1-4 EEL = 24347.5825 VDWAALS = 52691.6143 EELEC = -485407.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 160252.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.8945 EKtot = 77943.6798 EPtot = -396138.5744 BOND = 1381.3155 ANGLE = 3716.6606 DIHED = 5417.9905 1-4 NB = 1795.7433 1-4 EEL = 24462.0981 VDWAALS = 52128.2896 EELEC = -485040.6718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 160253.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.6648 EKtot = 78029.7912 EPtot = -396226.4561 BOND = 1332.5338 ANGLE = 3687.2275 DIHED = 5414.0229 1-4 NB = 1798.5070 1-4 EEL = 24403.9580 VDWAALS = 52748.6487 EELEC = -485611.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 160254.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.9520 EKtot = 78183.0552 EPtot = -396380.0072 BOND = 1395.9448 ANGLE = 3622.5796 DIHED = 5420.3550 1-4 NB = 1792.1329 1-4 EEL = 24335.0115 VDWAALS = 52709.6835 EELEC = -485655.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 160255.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318196.7618 EKtot = 78045.9188 EPtot = -396242.6806 BOND = 1386.9039 ANGLE = 3726.3820 DIHED = 5375.6028 1-4 NB = 1779.7542 1-4 EEL = 24333.6900 VDWAALS = 52481.3499 EELEC = -485326.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 160256.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318196.6466 EKtot = 78410.1621 EPtot = -396606.8087 BOND = 1428.5741 ANGLE = 3613.6890 DIHED = 5400.2705 1-4 NB = 1770.1716 1-4 EEL = 24420.6016 VDWAALS = 52587.5411 EELEC = -485827.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 160257.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318196.8893 EKtot = 78310.2570 EPtot = -396507.1463 BOND = 1366.9829 ANGLE = 3759.1015 DIHED = 5441.8363 1-4 NB = 1770.4619 1-4 EEL = 24353.6448 VDWAALS = 52438.6763 EELEC = -485637.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 160258.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318197.1530 EKtot = 78446.6004 EPtot = -396643.7533 BOND = 1411.6193 ANGLE = 3666.3507 DIHED = 5392.7767 1-4 NB = 1773.2840 1-4 EEL = 24438.0752 VDWAALS = 52375.9429 EELEC = -485701.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 160259.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.7154 EKtot = 78069.1894 EPtot = -396265.9048 BOND = 1382.3374 ANGLE = 3649.2385 DIHED = 5382.3206 1-4 NB = 1826.3893 1-4 EEL = 24498.4676 VDWAALS = 52063.1957 EELEC = -485067.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 160260.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.3139 EKtot = 78095.0513 EPtot = -396291.3652 BOND = 1360.5669 ANGLE = 3647.4567 DIHED = 5405.7332 1-4 NB = 1790.2397 1-4 EEL = 24413.4974 VDWAALS = 52339.0709 EELEC = -485247.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 160261.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318197.3334 EKtot = 78051.0729 EPtot = -396248.4063 BOND = 1412.1280 ANGLE = 3595.9603 DIHED = 5388.6949 1-4 NB = 1800.1937 1-4 EEL = 24438.5348 VDWAALS = 52836.1518 EELEC = -485720.0699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 160262.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318195.9533 EKtot = 78101.4774 EPtot = -396297.4308 BOND = 1376.6663 ANGLE = 3661.6615 DIHED = 5436.7506 1-4 NB = 1767.4818 1-4 EEL = 24420.5910 VDWAALS = 52077.6606 EELEC = -485038.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 160263.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318196.8286 EKtot = 78343.5044 EPtot = -396540.3330 BOND = 1419.4970 ANGLE = 3687.2524 DIHED = 5395.0671 1-4 NB = 1778.0450 1-4 EEL = 24391.4609 VDWAALS = 52448.9389 EELEC = -485660.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2849E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 160264.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.5201 EKtot = 78137.1658 EPtot = -396333.6859 BOND = 1363.0047 ANGLE = 3697.4309 DIHED = 5399.3524 1-4 NB = 1769.2205 1-4 EEL = 24359.6316 VDWAALS = 53065.1764 EELEC = -485987.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 160265.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318195.1684 EKtot = 78086.6986 EPtot = -396281.8670 BOND = 1404.1999 ANGLE = 3629.0342 DIHED = 5402.5598 1-4 NB = 1801.4460 1-4 EEL = 24451.0986 VDWAALS = 52653.0407 EELEC = -485623.2462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3357E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 160266.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318197.4046 EKtot = 78011.6340 EPtot = -396209.0386 BOND = 1397.6261 ANGLE = 3631.4273 DIHED = 5361.4736 1-4 NB = 1812.6626 1-4 EEL = 24375.7087 VDWAALS = 52217.6138 EELEC = -485005.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 160267.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318195.9522 EKtot = 78290.8367 EPtot = -396486.7890 BOND = 1418.5177 ANGLE = 3689.8536 DIHED = 5375.0190 1-4 NB = 1771.7024 1-4 EEL = 24339.4019 VDWAALS = 52353.7831 EELEC = -485435.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 160268.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318196.0370 EKtot = 78207.1430 EPtot = -396403.1800 BOND = 1345.4806 ANGLE = 3721.5147 DIHED = 5359.0592 1-4 NB = 1803.6082 1-4 EEL = 24459.9994 VDWAALS = 51885.8863 EELEC = -484978.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 160269.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.6251 EKtot = 78095.3277 EPtot = -396291.9528 BOND = 1381.4910 ANGLE = 3641.9108 DIHED = 5377.9503 1-4 NB = 1783.4424 1-4 EEL = 24343.3306 VDWAALS = 52569.8820 EELEC = -485389.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 160270.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318196.0223 EKtot = 77951.3271 EPtot = -396147.3494 BOND = 1350.3201 ANGLE = 3679.3065 DIHED = 5422.6423 1-4 NB = 1802.9041 1-4 EEL = 24359.8728 VDWAALS = 52355.2776 EELEC = -485117.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 160271.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318195.9917 EKtot = 78033.1903 EPtot = -396229.1821 BOND = 1377.0275 ANGLE = 3651.5977 DIHED = 5406.2787 1-4 NB = 1809.3464 1-4 EEL = 24368.6133 VDWAALS = 52440.9538 EELEC = -485282.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 160272.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318195.3447 EKtot = 77889.9009 EPtot = -396085.2456 BOND = 1403.1244 ANGLE = 3640.1107 DIHED = 5365.3477 1-4 NB = 1802.4418 1-4 EEL = 24449.6932 VDWAALS = 52663.0153 EELEC = -485408.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 160273.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318196.3150 EKtot = 78264.5188 EPtot = -396460.8338 BOND = 1399.7851 ANGLE = 3689.0681 DIHED = 5383.1951 1-4 NB = 1788.4130 1-4 EEL = 24431.1372 VDWAALS = 52301.6374 EELEC = -485454.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3131E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 160274.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318196.0920 EKtot = 78077.9883 EPtot = -396274.0803 BOND = 1403.7102 ANGLE = 3706.3593 DIHED = 5366.5532 1-4 NB = 1796.6680 1-4 EEL = 24417.4229 VDWAALS = 52903.1349 EELEC = -485867.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 160275.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318195.1961 EKtot = 77761.9319 EPtot = -395957.1280 BOND = 1397.9673 ANGLE = 3711.2961 DIHED = 5408.5349 1-4 NB = 1793.9500 1-4 EEL = 24388.3788 VDWAALS = 52532.1319 EELEC = -485189.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 160276.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318197.6999 EKtot = 78127.4370 EPtot = -396325.1369 BOND = 1386.1078 ANGLE = 3638.2522 DIHED = 5373.9962 1-4 NB = 1794.6814 1-4 EEL = 24357.7820 VDWAALS = 52392.2308 EELEC = -485268.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 160277.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318195.4515 EKtot = 77962.6227 EPtot = -396158.0741 BOND = 1382.0478 ANGLE = 3671.2564 DIHED = 5374.6908 1-4 NB = 1780.0963 1-4 EEL = 24403.1051 VDWAALS = 52155.5817 EELEC = -484924.8521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 160278.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.8729 EKtot = 78101.7208 EPtot = -396296.5937 BOND = 1404.8726 ANGLE = 3654.3219 DIHED = 5384.6489 1-4 NB = 1772.3236 1-4 EEL = 24352.4319 VDWAALS = 52260.0177 EELEC = -485125.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 160279.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318194.6417 EKtot = 78160.9044 EPtot = -396355.5461 BOND = 1343.6894 ANGLE = 3716.8240 DIHED = 5354.9856 1-4 NB = 1783.9159 1-4 EEL = 24393.9790 VDWAALS = 52931.2796 EELEC = -485880.2198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 160280.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318196.5151 EKtot = 77977.3574 EPtot = -396173.8725 BOND = 1400.5636 ANGLE = 3655.8124 DIHED = 5368.1455 1-4 NB = 1779.5765 1-4 EEL = 24392.6903 VDWAALS = 52211.2108 EELEC = -484981.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 160281.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318196.5118 EKtot = 77849.4941 EPtot = -396046.0059 BOND = 1415.1615 ANGLE = 3700.8504 DIHED = 5415.2376 1-4 NB = 1762.7513 1-4 EEL = 24341.0588 VDWAALS = 52056.6992 EELEC = -484737.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 160282.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318195.5276 EKtot = 77855.3577 EPtot = -396050.8852 BOND = 1376.9128 ANGLE = 3669.2496 DIHED = 5378.1730 1-4 NB = 1822.6298 1-4 EEL = 24356.7793 VDWAALS = 52366.1039 EELEC = -485020.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 160283.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318196.3465 EKtot = 77860.5948 EPtot = -396056.9413 BOND = 1384.1313 ANGLE = 3680.6820 DIHED = 5367.7407 1-4 NB = 1794.4398 1-4 EEL = 24357.6951 VDWAALS = 52416.7293 EELEC = -485058.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 160284.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318196.7676 EKtot = 77931.9608 EPtot = -396128.7284 BOND = 1356.9800 ANGLE = 3708.9492 DIHED = 5376.1799 1-4 NB = 1782.3356 1-4 EEL = 24347.1700 VDWAALS = 52577.0157 EELEC = -485277.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 160285.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318196.0086 EKtot = 78140.2430 EPtot = -396336.2516 BOND = 1370.5911 ANGLE = 3663.5052 DIHED = 5428.0081 1-4 NB = 1795.4170 1-4 EEL = 24340.2560 VDWAALS = 52516.5139 EELEC = -485450.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 160286.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318197.2283 EKtot = 77885.1035 EPtot = -396082.3318 BOND = 1394.5914 ANGLE = 3671.6672 DIHED = 5395.2596 1-4 NB = 1795.4437 1-4 EEL = 24361.8214 VDWAALS = 52308.5074 EELEC = -485009.6225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 160287.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318195.8079 EKtot = 77843.2942 EPtot = -396039.1021 BOND = 1394.3828 ANGLE = 3660.1855 DIHED = 5390.2947 1-4 NB = 1833.9584 1-4 EEL = 24420.0960 VDWAALS = 52332.6947 EELEC = -485070.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 160288.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318196.7054 EKtot = 78114.0181 EPtot = -396310.7235 BOND = 1444.6684 ANGLE = 3751.3757 DIHED = 5349.3438 1-4 NB = 1783.9687 1-4 EEL = 24454.2444 VDWAALS = 52283.8114 EELEC = -485378.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 160289.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318196.8975 EKtot = 78266.4775 EPtot = -396463.3750 BOND = 1393.7975 ANGLE = 3683.4877 DIHED = 5411.0061 1-4 NB = 1788.9203 1-4 EEL = 24376.3057 VDWAALS = 53006.4385 EELEC = -486123.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 160290.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318196.2338 EKtot = 78126.4848 EPtot = -396322.7187 BOND = 1382.9674 ANGLE = 3743.8594 DIHED = 5394.2458 1-4 NB = 1796.0281 1-4 EEL = 24400.9445 VDWAALS = 52660.2415 EELEC = -485701.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 160291.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.2764 EKtot = 78182.5889 EPtot = -396378.8653 BOND = 1411.4675 ANGLE = 3726.7980 DIHED = 5390.3091 1-4 NB = 1762.5301 1-4 EEL = 24317.5652 VDWAALS = 52210.8823 EELEC = -485198.4175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 160292.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318194.7304 EKtot = 78086.4460 EPtot = -396281.1764 BOND = 1395.6733 ANGLE = 3684.5507 DIHED = 5344.1609 1-4 NB = 1794.2682 1-4 EEL = 24350.7854 VDWAALS = 52661.8122 EELEC = -485512.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 160293.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318195.9659 EKtot = 78476.0462 EPtot = -396672.0121 BOND = 1449.4571 ANGLE = 3712.3727 DIHED = 5409.6885 1-4 NB = 1782.5140 1-4 EEL = 24363.5320 VDWAALS = 52615.3940 EELEC = -486004.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 160294.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318195.6794 EKtot = 77896.2740 EPtot = -396091.9534 BOND = 1388.0938 ANGLE = 3690.2072 DIHED = 5398.9893 1-4 NB = 1767.2560 1-4 EEL = 24391.2637 VDWAALS = 52676.1707 EELEC = -485403.9341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 160295.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318197.8488 EKtot = 78088.0231 EPtot = -396285.8719 BOND = 1386.0346 ANGLE = 3589.5997 DIHED = 5416.4306 1-4 NB = 1795.1207 1-4 EEL = 24415.5689 VDWAALS = 52849.4897 EELEC = -485738.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 160296.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.5842 EKtot = 78136.0455 EPtot = -396331.6297 BOND = 1456.4712 ANGLE = 3648.1987 DIHED = 5400.5736 1-4 NB = 1778.8286 1-4 EEL = 24360.2395 VDWAALS = 52918.3361 EELEC = -485894.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 160297.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318196.6847 EKtot = 78220.1047 EPtot = -396416.7895 BOND = 1358.0004 ANGLE = 3684.5988 DIHED = 5405.0060 1-4 NB = 1774.1366 1-4 EEL = 24305.9398 VDWAALS = 52369.2976 EELEC = -485313.7688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 160298.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318195.4009 EKtot = 77694.5484 EPtot = -395889.9493 BOND = 1349.9405 ANGLE = 3684.5540 DIHED = 5424.0051 1-4 NB = 1784.1869 1-4 EEL = 24379.7861 VDWAALS = 52667.0030 EELEC = -485179.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 160299.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318196.5140 EKtot = 77933.9377 EPtot = -396130.4517 BOND = 1370.8114 ANGLE = 3726.6364 DIHED = 5445.3074 1-4 NB = 1792.0310 1-4 EEL = 24406.7628 VDWAALS = 52217.0962 EELEC = -485089.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 160300.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318197.1106 EKtot = 78166.5669 EPtot = -396363.6775 BOND = 1465.4825 ANGLE = 3676.3900 DIHED = 5418.8641 1-4 NB = 1799.5491 1-4 EEL = 24445.1036 VDWAALS = 52398.6228 EELEC = -485567.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 160301.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318195.9181 EKtot = 77992.9298 EPtot = -396188.8479 BOND = 1438.2973 ANGLE = 3696.8613 DIHED = 5400.2592 1-4 NB = 1809.8840 1-4 EEL = 24439.3493 VDWAALS = 52493.1151 EELEC = -485466.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 160302.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318197.1277 EKtot = 77823.1152 EPtot = -396020.2429 BOND = 1365.6315 ANGLE = 3706.6847 DIHED = 5412.8774 1-4 NB = 1766.1045 1-4 EEL = 24456.5575 VDWAALS = 52311.5295 EELEC = -485039.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 160303.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318197.3912 EKtot = 78088.4864 EPtot = -396285.8775 BOND = 1421.8981 ANGLE = 3640.7017 DIHED = 5396.0671 1-4 NB = 1780.8669 1-4 EEL = 24426.5443 VDWAALS = 52742.9164 EELEC = -485694.8721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 160304.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318197.1789 EKtot = 78191.9888 EPtot = -396389.1678 BOND = 1418.5866 ANGLE = 3687.3590 DIHED = 5367.1736 1-4 NB = 1773.9008 1-4 EEL = 24431.1593 VDWAALS = 52749.5774 EELEC = -485816.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 160305.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318196.3044 EKtot = 78192.2239 EPtot = -396388.5283 BOND = 1386.8949 ANGLE = 3637.7779 DIHED = 5394.9962 1-4 NB = 1807.5683 1-4 EEL = 24457.0839 VDWAALS = 52113.7574 EELEC = -485186.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 160306.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.7393 EKtot = 77967.2616 EPtot = -396163.0009 BOND = 1381.2156 ANGLE = 3665.4323 DIHED = 5458.4379 1-4 NB = 1778.6006 1-4 EEL = 24381.9225 VDWAALS = 52374.7323 EELEC = -485203.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 160307.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318197.9089 EKtot = 78053.6385 EPtot = -396251.5474 BOND = 1360.9350 ANGLE = 3637.3149 DIHED = 5421.1441 1-4 NB = 1799.5175 1-4 EEL = 24379.0510 VDWAALS = 52929.9461 EELEC = -485779.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 160308.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318196.8356 EKtot = 78341.7656 EPtot = -396538.6012 BOND = 1420.3691 ANGLE = 3583.5062 DIHED = 5363.1214 1-4 NB = 1812.6996 1-4 EEL = 24415.3908 VDWAALS = 52436.5518 EELEC = -485570.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 160309.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318195.1096 EKtot = 78010.4816 EPtot = -396205.5912 BOND = 1412.1582 ANGLE = 3724.8925 DIHED = 5367.5402 1-4 NB = 1794.1112 1-4 EEL = 24429.9529 VDWAALS = 52237.7628 EELEC = -485172.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 160310.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318196.4886 EKtot = 77857.3453 EPtot = -396053.8339 BOND = 1410.4829 ANGLE = 3750.1659 DIHED = 5433.1786 1-4 NB = 1789.7961 1-4 EEL = 24411.2472 VDWAALS = 52757.6196 EELEC = -485606.3241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 160311.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318197.1516 EKtot = 78223.6693 EPtot = -396420.8210 BOND = 1394.5151 ANGLE = 3716.4839 DIHED = 5397.2886 1-4 NB = 1787.3999 1-4 EEL = 24430.3698 VDWAALS = 52175.0201 EELEC = -485321.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 160312.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318196.4878 EKtot = 78265.3510 EPtot = -396461.8387 BOND = 1392.7799 ANGLE = 3712.8241 DIHED = 5396.6974 1-4 NB = 1781.4914 1-4 EEL = 24462.7939 VDWAALS = 52094.9599 EELEC = -485303.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 160313.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318195.2665 EKtot = 78023.8889 EPtot = -396219.1554 BOND = 1485.3918 ANGLE = 3647.6898 DIHED = 5409.5466 1-4 NB = 1780.9521 1-4 EEL = 24363.8222 VDWAALS = 52798.6955 EELEC = -485705.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 160314.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318195.1132 EKtot = 77928.9332 EPtot = -396124.0465 BOND = 1429.2321 ANGLE = 3722.3757 DIHED = 5407.5625 1-4 NB = 1804.8873 1-4 EEL = 24429.5273 VDWAALS = 52310.8597 EELEC = -485228.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 160315.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318195.1414 EKtot = 77940.5221 EPtot = -396135.6635 BOND = 1449.0894 ANGLE = 3726.3007 DIHED = 5453.7719 1-4 NB = 1810.6155 1-4 EEL = 24422.9543 VDWAALS = 52497.5708 EELEC = -485495.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 160316.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318196.2244 EKtot = 78016.8787 EPtot = -396213.1031 BOND = 1340.4059 ANGLE = 3743.3241 DIHED = 5431.4367 1-4 NB = 1772.5489 1-4 EEL = 24411.9558 VDWAALS = 52329.5306 EELEC = -485242.3052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 160317.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318195.5644 EKtot = 77863.5855 EPtot = -396059.1499 BOND = 1432.0269 ANGLE = 3778.5489 DIHED = 5412.7519 1-4 NB = 1787.0636 1-4 EEL = 24401.5676 VDWAALS = 52172.4351 EELEC = -485043.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1984E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 160318.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318197.1073 EKtot = 77952.2815 EPtot = -396149.3888 BOND = 1415.5550 ANGLE = 3734.4678 DIHED = 5396.3547 1-4 NB = 1777.8928 1-4 EEL = 24395.4681 VDWAALS = 52019.0667 EELEC = -484888.1939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 160319.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318196.3314 EKtot = 78323.6112 EPtot = -396519.9426 BOND = 1426.6222 ANGLE = 3653.0585 DIHED = 5417.4933 1-4 NB = 1794.8330 1-4 EEL = 24419.3257 VDWAALS = 53056.6076 EELEC = -486287.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 160320.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.6833 EKtot = 78201.1350 EPtot = -396397.8183 BOND = 1432.4068 ANGLE = 3661.5232 DIHED = 5345.7297 1-4 NB = 1771.3382 1-4 EEL = 24408.3027 VDWAALS = 52727.8789 EELEC = -485744.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 160321.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318195.8311 EKtot = 78113.3399 EPtot = -396309.1709 BOND = 1400.8505 ANGLE = 3739.7208 DIHED = 5392.1501 1-4 NB = 1741.3960 1-4 EEL = 24425.6951 VDWAALS = 53076.6212 EELEC = -486085.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 160322.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318196.4093 EKtot = 78136.3110 EPtot = -396332.7203 BOND = 1387.9654 ANGLE = 3639.2881 DIHED = 5377.4197 1-4 NB = 1790.3093 1-4 EEL = 24405.1700 VDWAALS = 52361.3597 EELEC = -485294.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 160323.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318195.1661 EKtot = 77833.4094 EPtot = -396028.5755 BOND = 1395.9999 ANGLE = 3703.2402 DIHED = 5399.3736 1-4 NB = 1774.6821 1-4 EEL = 24447.2813 VDWAALS = 52119.5553 EELEC = -484868.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 160324.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.5436 EKtot = 78030.6584 EPtot = -396227.2020 BOND = 1394.8504 ANGLE = 3692.9729 DIHED = 5397.6905 1-4 NB = 1829.0109 1-4 EEL = 24385.8165 VDWAALS = 52457.2771 EELEC = -485384.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 160325.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318197.6004 EKtot = 78216.3979 EPtot = -396413.9983 BOND = 1384.7152 ANGLE = 3770.6260 DIHED = 5390.9947 1-4 NB = 1799.9474 1-4 EEL = 24387.3274 VDWAALS = 52607.0565 EELEC = -485754.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 160326.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318197.6285 EKtot = 78374.8044 EPtot = -396572.4329 BOND = 1343.3752 ANGLE = 3751.1900 DIHED = 5419.5809 1-4 NB = 1775.3344 1-4 EEL = 24328.4279 VDWAALS = 53157.4504 EELEC = -486347.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 160327.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318196.8960 EKtot = 78112.4787 EPtot = -396309.3747 BOND = 1388.7533 ANGLE = 3670.4627 DIHED = 5394.7269 1-4 NB = 1791.3886 1-4 EEL = 24474.2645 VDWAALS = 52452.6800 EELEC = -485481.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 160328.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.3871 EKtot = 77980.2117 EPtot = -396175.5988 BOND = 1401.2779 ANGLE = 3783.6209 DIHED = 5363.1122 1-4 NB = 1783.6206 1-4 EEL = 24372.2686 VDWAALS = 51842.4115 EELEC = -484721.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 160329.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318195.8175 EKtot = 77869.1554 EPtot = -396064.9729 BOND = 1386.2481 ANGLE = 3770.7457 DIHED = 5422.3046 1-4 NB = 1783.8737 1-4 EEL = 24368.5353 VDWAALS = 52160.1211 EELEC = -484956.8013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 160330.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318196.2957 EKtot = 77955.1524 EPtot = -396151.4481 BOND = 1357.2983 ANGLE = 3721.1894 DIHED = 5443.0897 1-4 NB = 1789.7325 1-4 EEL = 24333.3710 VDWAALS = 52022.8166 EELEC = -484818.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 160331.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318196.2030 EKtot = 77960.4750 EPtot = -396156.6780 BOND = 1352.8541 ANGLE = 3732.9540 DIHED = 5418.0664 1-4 NB = 1811.7062 1-4 EEL = 24359.7480 VDWAALS = 52141.2242 EELEC = -484973.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 160332.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318196.9602 EKtot = 78197.5952 EPtot = -396394.5554 BOND = 1436.6382 ANGLE = 3692.2718 DIHED = 5367.6251 1-4 NB = 1776.3267 1-4 EEL = 24326.8531 VDWAALS = 52125.4036 EELEC = -485119.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 160333.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318195.9537 EKtot = 78314.1895 EPtot = -396510.1432 BOND = 1404.2212 ANGLE = 3701.8946 DIHED = 5362.1073 1-4 NB = 1815.6582 1-4 EEL = 24367.0915 VDWAALS = 52487.9544 EELEC = -485649.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 160334.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318195.8442 EKtot = 78225.2441 EPtot = -396421.0882 BOND = 1448.7732 ANGLE = 3747.7273 DIHED = 5402.0490 1-4 NB = 1776.3232 1-4 EEL = 24393.4181 VDWAALS = 52568.2212 EELEC = -485757.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 160335.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318195.8948 EKtot = 77950.1201 EPtot = -396146.0149 BOND = 1435.4408 ANGLE = 3717.7176 DIHED = 5433.4995 1-4 NB = 1774.0849 1-4 EEL = 24348.4001 VDWAALS = 52265.7327 EELEC = -485120.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 160336.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318197.5439 EKtot = 78349.5025 EPtot = -396547.0464 BOND = 1407.6180 ANGLE = 3697.2203 DIHED = 5419.6251 1-4 NB = 1816.6518 1-4 EEL = 24397.2911 VDWAALS = 52424.4194 EELEC = -485709.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 160337.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318195.1271 EKtot = 78013.7752 EPtot = -396208.9023 BOND = 1423.0195 ANGLE = 3723.7753 DIHED = 5424.6717 1-4 NB = 1770.9310 1-4 EEL = 24353.6997 VDWAALS = 51854.4164 EELEC = -484759.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 160338.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318194.4951 EKtot = 78034.9235 EPtot = -396229.4186 BOND = 1423.7782 ANGLE = 3712.6531 DIHED = 5377.2556 1-4 NB = 1832.2255 1-4 EEL = 24472.7507 VDWAALS = 52437.8250 EELEC = -485485.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 160339.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.9161 EKtot = 78201.6753 EPtot = -396398.5914 BOND = 1378.3577 ANGLE = 3687.1004 DIHED = 5367.6047 1-4 NB = 1805.5255 1-4 EEL = 24500.0684 VDWAALS = 52646.6696 EELEC = -485783.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 160340.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318197.2062 EKtot = 78536.8190 EPtot = -396734.0252 BOND = 1447.1991 ANGLE = 3655.9580 DIHED = 5392.9708 1-4 NB = 1755.6666 1-4 EEL = 24378.9614 VDWAALS = 52203.5779 EELEC = -485568.3589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 160341.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318196.2552 EKtot = 77922.6967 EPtot = -396118.9518 BOND = 1386.3708 ANGLE = 3755.2551 DIHED = 5437.7234 1-4 NB = 1788.8133 1-4 EEL = 24415.8089 VDWAALS = 52777.5826 EELEC = -485680.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 160342.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318197.1279 EKtot = 78190.9688 EPtot = -396388.0967 BOND = 1370.0335 ANGLE = 3654.2063 DIHED = 5387.2237 1-4 NB = 1809.4612 1-4 EEL = 24386.1871 VDWAALS = 52290.9794 EELEC = -485286.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 160343.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318195.4270 EKtot = 77792.1490 EPtot = -395987.5761 BOND = 1418.8232 ANGLE = 3734.5704 DIHED = 5380.0165 1-4 NB = 1735.7137 1-4 EEL = 24369.1215 VDWAALS = 52220.3024 EELEC = -484846.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 160344.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318197.5472 EKtot = 78304.5500 EPtot = -396502.0972 BOND = 1335.3872 ANGLE = 3631.1454 DIHED = 5415.4507 1-4 NB = 1769.4039 1-4 EEL = 24345.4041 VDWAALS = 52971.8361 EELEC = -485970.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 160345.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318195.8291 EKtot = 77773.3874 EPtot = -395969.2165 BOND = 1356.6448 ANGLE = 3720.4764 DIHED = 5392.5808 1-4 NB = 1815.4755 1-4 EEL = 24369.3932 VDWAALS = 52103.9570 EELEC = -484727.7443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 160346.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318197.3084 EKtot = 78223.6190 EPtot = -396420.9274 BOND = 1364.1483 ANGLE = 3640.1394 DIHED = 5397.5339 1-4 NB = 1792.5085 1-4 EEL = 24451.9891 VDWAALS = 52473.4412 EELEC = -485540.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 160347.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.9994 EKtot = 78069.1579 EPtot = -396266.1573 BOND = 1424.8271 ANGLE = 3655.3366 DIHED = 5388.5575 1-4 NB = 1763.7441 1-4 EEL = 24347.0202 VDWAALS = 52761.4826 EELEC = -485607.1253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 160348.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318194.0009 EKtot = 78116.6409 EPtot = -396310.6418 BOND = 1389.9668 ANGLE = 3682.8205 DIHED = 5390.0007 1-4 NB = 1776.5889 1-4 EEL = 24422.4809 VDWAALS = 52085.6587 EELEC = -485058.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 160349.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318195.4175 EKtot = 78010.6961 EPtot = -396206.1136 BOND = 1400.5254 ANGLE = 3660.7243 DIHED = 5440.0739 1-4 NB = 1775.3731 1-4 EEL = 24466.9755 VDWAALS = 52450.3175 EELEC = -485400.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 160350.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318193.4621 EKtot = 77756.7999 EPtot = -395950.2620 BOND = 1369.8307 ANGLE = 3753.6834 DIHED = 5422.8796 1-4 NB = 1806.6753 1-4 EEL = 24379.7766 VDWAALS = 52570.0172 EELEC = -485253.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 160351.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318196.5813 EKtot = 78430.5662 EPtot = -396627.1475 BOND = 1384.2618 ANGLE = 3693.4730 DIHED = 5414.0148 1-4 NB = 1806.6808 1-4 EEL = 24424.0014 VDWAALS = 52979.6155 EELEC = -486329.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 160352.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318196.3660 EKtot = 78024.0381 EPtot = -396220.4041 BOND = 1419.5045 ANGLE = 3647.8829 DIHED = 5432.5910 1-4 NB = 1767.8238 1-4 EEL = 24400.9651 VDWAALS = 52376.6633 EELEC = -485265.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 160353.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318198.3875 EKtot = 78245.6303 EPtot = -396444.0178 BOND = 1345.0243 ANGLE = 3711.8849 DIHED = 5427.3647 1-4 NB = 1810.1530 1-4 EEL = 24424.0486 VDWAALS = 52429.1520 EELEC = -485591.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 160354.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318195.9652 EKtot = 78117.3409 EPtot = -396313.3061 BOND = 1381.7994 ANGLE = 3632.6545 DIHED = 5419.9389 1-4 NB = 1811.9252 1-4 EEL = 24389.3452 VDWAALS = 52472.1902 EELEC = -485421.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 160355.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318197.5165 EKtot = 78020.0499 EPtot = -396217.5664 BOND = 1415.4944 ANGLE = 3692.2810 DIHED = 5401.4590 1-4 NB = 1803.3277 1-4 EEL = 24430.7595 VDWAALS = 52577.8716 EELEC = -485538.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8993E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 160356.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318196.6631 EKtot = 78134.7552 EPtot = -396331.4182 BOND = 1389.8732 ANGLE = 3663.2450 DIHED = 5432.6000 1-4 NB = 1799.1534 1-4 EEL = 24407.2119 VDWAALS = 52473.1049 EELEC = -485496.6066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 160357.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318196.2095 EKtot = 78086.1131 EPtot = -396282.3226 BOND = 1359.7817 ANGLE = 3737.0879 DIHED = 5419.7425 1-4 NB = 1786.9829 1-4 EEL = 24398.5889 VDWAALS = 52797.4451 EELEC = -485781.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 160358.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318196.4674 EKtot = 78165.9846 EPtot = -396362.4520 BOND = 1411.6271 ANGLE = 3714.8858 DIHED = 5382.0405 1-4 NB = 1757.5202 1-4 EEL = 24416.1083 VDWAALS = 52421.2551 EELEC = -485465.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 160359.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318196.1646 EKtot = 77853.2631 EPtot = -396049.4277 BOND = 1373.3742 ANGLE = 3756.5767 DIHED = 5439.6156 1-4 NB = 1770.8680 1-4 EEL = 24362.5702 VDWAALS = 52005.3514 EELEC = -484757.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 160360.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318196.9017 EKtot = 77901.2283 EPtot = -396098.1300 BOND = 1383.6107 ANGLE = 3714.1242 DIHED = 5396.0599 1-4 NB = 1825.6346 1-4 EEL = 24388.9202 VDWAALS = 53114.6041 EELEC = -485921.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 160361.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318197.4876 EKtot = 78171.4910 EPtot = -396368.9786 BOND = 1385.1656 ANGLE = 3747.7632 DIHED = 5406.8289 1-4 NB = 1775.3383 1-4 EEL = 24375.5757 VDWAALS = 52496.6270 EELEC = -485556.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 160362.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318196.9846 EKtot = 78357.4999 EPtot = -396554.4845 BOND = 1420.4266 ANGLE = 3679.5083 DIHED = 5417.2080 1-4 NB = 1778.1816 1-4 EEL = 24363.6600 VDWAALS = 52643.2167 EELEC = -485856.6856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 160363.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318198.0707 EKtot = 78305.7182 EPtot = -396503.7889 BOND = 1394.0741 ANGLE = 3712.9562 DIHED = 5403.8400 1-4 NB = 1822.9638 1-4 EEL = 24447.5108 VDWAALS = 52562.2110 EELEC = -485847.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 160364.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318195.7669 EKtot = 78019.7929 EPtot = -396215.5598 BOND = 1400.8842 ANGLE = 3656.2224 DIHED = 5450.9804 1-4 NB = 1819.0547 1-4 EEL = 24395.4628 VDWAALS = 52357.6085 EELEC = -485295.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 160365.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318195.9264 EKtot = 78058.4714 EPtot = -396254.3978 BOND = 1422.0170 ANGLE = 3684.0883 DIHED = 5403.8121 1-4 NB = 1765.7598 1-4 EEL = 24413.0729 VDWAALS = 52297.6696 EELEC = -485240.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 160366.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318197.0282 EKtot = 78069.4921 EPtot = -396266.5203 BOND = 1386.9976 ANGLE = 3713.7540 DIHED = 5431.4463 1-4 NB = 1797.7755 1-4 EEL = 24376.2224 VDWAALS = 52385.4934 EELEC = -485358.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 160367.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318197.3551 EKtot = 78044.6659 EPtot = -396242.0210 BOND = 1357.4021 ANGLE = 3709.2975 DIHED = 5432.7774 1-4 NB = 1811.1079 1-4 EEL = 24480.8361 VDWAALS = 52052.6841 EELEC = -485086.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 160368.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.6980 EKtot = 77947.0372 EPtot = -396141.7352 BOND = 1339.2395 ANGLE = 3694.3352 DIHED = 5384.8550 1-4 NB = 1799.3876 1-4 EEL = 24458.8496 VDWAALS = 52471.2547 EELEC = -485289.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 160369.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318195.6819 EKtot = 78083.9335 EPtot = -396279.6154 BOND = 1427.3628 ANGLE = 3736.3294 DIHED = 5420.1865 1-4 NB = 1745.7805 1-4 EEL = 24383.9764 VDWAALS = 52627.1597 EELEC = -485620.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 160370.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318197.4985 EKtot = 78035.2419 EPtot = -396232.7404 BOND = 1439.1842 ANGLE = 3655.3881 DIHED = 5380.2147 1-4 NB = 1783.5115 1-4 EEL = 24393.8337 VDWAALS = 52028.8642 EELEC = -484913.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 160371.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318197.0288 EKtot = 78302.1216 EPtot = -396499.1504 BOND = 1368.7307 ANGLE = 3748.6457 DIHED = 5383.0330 1-4 NB = 1820.2320 1-4 EEL = 24433.4158 VDWAALS = 52216.0356 EELEC = -485469.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 160372.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318196.7364 EKtot = 78306.4083 EPtot = -396503.1448 BOND = 1398.9974 ANGLE = 3743.3388 DIHED = 5371.7307 1-4 NB = 1767.0980 1-4 EEL = 24378.3497 VDWAALS = 52683.0183 EELEC = -485845.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 160373.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318195.9515 EKtot = 78297.4955 EPtot = -396493.4471 BOND = 1381.7754 ANGLE = 3756.1585 DIHED = 5385.9543 1-4 NB = 1806.5558 1-4 EEL = 24415.8507 VDWAALS = 52710.2911 EELEC = -485950.0328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 160374.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318194.9009 EKtot = 78140.9370 EPtot = -396335.8379 BOND = 1387.0888 ANGLE = 3741.7690 DIHED = 5403.3371 1-4 NB = 1817.2094 1-4 EEL = 24427.6254 VDWAALS = 52378.6642 EELEC = -485491.5317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 160375.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318195.6510 EKtot = 78161.0379 EPtot = -396356.6889 BOND = 1441.0324 ANGLE = 3669.6211 DIHED = 5428.1559 1-4 NB = 1783.1573 1-4 EEL = 24341.2294 VDWAALS = 52555.2844 EELEC = -485575.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7451E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 160376.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318196.0416 EKtot = 78068.6411 EPtot = -396264.6827 BOND = 1413.3338 ANGLE = 3703.0926 DIHED = 5410.6223 1-4 NB = 1807.0394 1-4 EEL = 24443.4614 VDWAALS = 52719.6206 EELEC = -485761.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 160377.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.7018 EKtot = 78137.7114 EPtot = -396334.4132 BOND = 1375.5731 ANGLE = 3682.2403 DIHED = 5401.0308 1-4 NB = 1796.5249 1-4 EEL = 24390.1228 VDWAALS = 52382.4833 EELEC = -485362.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 160378.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318196.6760 EKtot = 78333.0657 EPtot = -396529.7418 BOND = 1359.8026 ANGLE = 3796.4045 DIHED = 5436.1861 1-4 NB = 1784.6132 1-4 EEL = 24400.4080 VDWAALS = 52279.5397 EELEC = -485586.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 160379.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318196.1980 EKtot = 77948.2458 EPtot = -396144.4438 BOND = 1437.2238 ANGLE = 3703.3095 DIHED = 5421.1706 1-4 NB = 1820.2556 1-4 EEL = 24448.6857 VDWAALS = 52435.7224 EELEC = -485410.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 160380.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318197.2487 EKtot = 77958.6761 EPtot = -396155.9248 BOND = 1374.4310 ANGLE = 3722.9506 DIHED = 5460.2542 1-4 NB = 1768.2446 1-4 EEL = 24359.1781 VDWAALS = 52180.4526 EELEC = -485021.4358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 160381.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.9543 EKtot = 78056.9012 EPtot = -396253.8554 BOND = 1350.2103 ANGLE = 3663.8287 DIHED = 5366.7102 1-4 NB = 1783.6801 1-4 EEL = 24377.1064 VDWAALS = 51925.1194 EELEC = -484720.5105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 160382.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318197.8294 EKtot = 77990.3385 EPtot = -396188.1679 BOND = 1350.0478 ANGLE = 3681.5846 DIHED = 5439.0493 1-4 NB = 1816.0166 1-4 EEL = 24392.4475 VDWAALS = 52634.3965 EELEC = -485501.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 160383.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318195.1473 EKtot = 77933.1231 EPtot = -396128.2704 BOND = 1428.5143 ANGLE = 3650.1130 DIHED = 5411.5571 1-4 NB = 1789.5313 1-4 EEL = 24405.8897 VDWAALS = 52197.0919 EELEC = -485010.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 160384.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318197.3634 EKtot = 78213.4723 EPtot = -396410.8357 BOND = 1396.1827 ANGLE = 3639.1907 DIHED = 5385.7921 1-4 NB = 1786.0669 1-4 EEL = 24395.3842 VDWAALS = 51893.1317 EELEC = -484906.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 160385.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318197.6819 EKtot = 78131.2773 EPtot = -396328.9593 BOND = 1346.7092 ANGLE = 3729.9666 DIHED = 5422.6124 1-4 NB = 1798.7314 1-4 EEL = 24413.5392 VDWAALS = 52455.7893 EELEC = -485496.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 160386.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318196.8194 EKtot = 77915.9876 EPtot = -396112.8070 BOND = 1388.6508 ANGLE = 3759.8430 DIHED = 5374.2739 1-4 NB = 1799.8911 1-4 EEL = 24509.0993 VDWAALS = 53096.7881 EELEC = -486041.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 160387.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318196.6025 EKtot = 77966.9278 EPtot = -396163.5303 BOND = 1409.0136 ANGLE = 3622.2843 DIHED = 5423.1476 1-4 NB = 1795.4205 1-4 EEL = 24450.2143 VDWAALS = 52006.7015 EELEC = -484870.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 160388.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318197.2088 EKtot = 78448.4977 EPtot = -396645.7065 BOND = 1391.5352 ANGLE = 3667.9768 DIHED = 5386.8989 1-4 NB = 1755.4230 1-4 EEL = 24338.8902 VDWAALS = 52669.5342 EELEC = -485855.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 160389.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318196.1601 EKtot = 77874.8509 EPtot = -396071.0110 BOND = 1415.4821 ANGLE = 3706.8141 DIHED = 5421.3663 1-4 NB = 1793.8826 1-4 EEL = 24424.5247 VDWAALS = 52096.6938 EELEC = -484929.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 160390.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318194.3205 EKtot = 77861.5980 EPtot = -396055.9184 BOND = 1506.5353 ANGLE = 3704.0584 DIHED = 5399.9246 1-4 NB = 1778.4237 1-4 EEL = 24356.5067 VDWAALS = 52349.4325 EELEC = -485150.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 160391.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318196.4743 EKtot = 77976.0717 EPtot = -396172.5461 BOND = 1390.1667 ANGLE = 3779.8405 DIHED = 5348.9096 1-4 NB = 1803.1753 1-4 EEL = 24405.9490 VDWAALS = 52472.2486 EELEC = -485372.8357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 160392.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318196.7298 EKtot = 77922.9138 EPtot = -396119.6435 BOND = 1384.7051 ANGLE = 3746.8254 DIHED = 5404.8589 1-4 NB = 1798.5814 1-4 EEL = 24384.4330 VDWAALS = 52444.7166 EELEC = -485283.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 160393.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318196.5380 EKtot = 78257.0926 EPtot = -396453.6306 BOND = 1397.2708 ANGLE = 3765.1792 DIHED = 5387.6632 1-4 NB = 1797.2631 1-4 EEL = 24385.9791 VDWAALS = 52630.5129 EELEC = -485817.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 160394.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.0696 EKtot = 78182.4979 EPtot = -396378.5675 BOND = 1360.7159 ANGLE = 3791.0101 DIHED = 5336.4323 1-4 NB = 1807.9122 1-4 EEL = 24429.1324 VDWAALS = 52570.0171 EELEC = -485673.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 160395.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318197.8506 EKtot = 78048.6474 EPtot = -396246.4980 BOND = 1423.5863 ANGLE = 3720.7559 DIHED = 5383.6713 1-4 NB = 1764.8167 1-4 EEL = 24351.2185 VDWAALS = 52179.4236 EELEC = -485069.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 160396.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318197.3995 EKtot = 78205.5440 EPtot = -396402.9435 BOND = 1452.0675 ANGLE = 3697.0154 DIHED = 5426.8293 1-4 NB = 1788.3908 1-4 EEL = 24418.7184 VDWAALS = 52309.5701 EELEC = -485495.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 160397.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318197.0269 EKtot = 78194.9668 EPtot = -396391.9937 BOND = 1437.8622 ANGLE = 3734.9605 DIHED = 5410.0221 1-4 NB = 1807.9058 1-4 EEL = 24432.8244 VDWAALS = 53050.7739 EELEC = -486266.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 160398.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318196.2887 EKtot = 77913.2917 EPtot = -396109.5804 BOND = 1406.4955 ANGLE = 3731.5545 DIHED = 5386.6649 1-4 NB = 1820.3070 1-4 EEL = 24449.5069 VDWAALS = 52391.0034 EELEC = -485295.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 160399.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318196.4304 EKtot = 78280.8293 EPtot = -396477.2597 BOND = 1378.0680 ANGLE = 3821.8838 DIHED = 5377.2147 1-4 NB = 1791.8084 1-4 EEL = 24360.3146 VDWAALS = 52541.5787 EELEC = -485748.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 160400.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318195.3255 EKtot = 77957.3798 EPtot = -396152.7053 BOND = 1379.0789 ANGLE = 3779.5737 DIHED = 5383.3344 1-4 NB = 1790.6073 1-4 EEL = 24378.8009 VDWAALS = 52668.0051 EELEC = -485532.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 160401.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318197.1486 EKtot = 78378.7856 EPtot = -396575.9342 BOND = 1349.3961 ANGLE = 3695.5559 DIHED = 5419.7069 1-4 NB = 1795.4303 1-4 EEL = 24430.8482 VDWAALS = 51468.7302 EELEC = -484735.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 160402.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318197.0766 EKtot = 78329.6089 EPtot = -396526.6855 BOND = 1395.9823 ANGLE = 3691.4931 DIHED = 5434.0627 1-4 NB = 1805.3079 1-4 EEL = 24387.9335 VDWAALS = 52226.0510 EELEC = -485467.5160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 160403.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318196.1997 EKtot = 78220.8721 EPtot = -396417.0718 BOND = 1394.2681 ANGLE = 3647.2219 DIHED = 5414.5874 1-4 NB = 1815.3276 1-4 EEL = 24407.9396 VDWAALS = 52519.6151 EELEC = -485616.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 160404.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318196.3871 EKtot = 77925.2344 EPtot = -396121.6214 BOND = 1420.5200 ANGLE = 3616.0169 DIHED = 5412.8301 1-4 NB = 1806.3267 1-4 EEL = 24432.2367 VDWAALS = 51862.4291 EELEC = -484671.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 160405.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318197.7751 EKtot = 78200.0461 EPtot = -396397.8212 BOND = 1388.2285 ANGLE = 3673.5480 DIHED = 5369.3101 1-4 NB = 1800.4935 1-4 EEL = 24415.3945 VDWAALS = 52749.8494 EELEC = -485794.6452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 160406.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318196.6428 EKtot = 77737.9215 EPtot = -395934.5643 BOND = 1440.4550 ANGLE = 3775.7085 DIHED = 5373.9385 1-4 NB = 1798.9051 1-4 EEL = 24428.7596 VDWAALS = 52253.5360 EELEC = -485005.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 160407.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.0843 EKtot = 78050.6741 EPtot = -396246.7585 BOND = 1400.1631 ANGLE = 3750.7359 DIHED = 5403.7165 1-4 NB = 1787.2066 1-4 EEL = 24365.8525 VDWAALS = 52316.0190 EELEC = -485270.4521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 160408.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318197.0350 EKtot = 78154.0198 EPtot = -396351.0548 BOND = 1448.5318 ANGLE = 3699.3500 DIHED = 5387.0012 1-4 NB = 1825.3444 1-4 EEL = 24390.7555 VDWAALS = 52714.6680 EELEC = -485816.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 160409.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318195.4849 EKtot = 78408.4651 EPtot = -396603.9500 BOND = 1395.0652 ANGLE = 3653.2864 DIHED = 5393.0152 1-4 NB = 1809.8686 1-4 EEL = 24474.3800 VDWAALS = 52464.8271 EELEC = -485794.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 160410.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.1917 EKtot = 77941.1009 EPtot = -396137.2926 BOND = 1408.6906 ANGLE = 3725.4423 DIHED = 5363.3627 1-4 NB = 1817.1870 1-4 EEL = 24341.7376 VDWAALS = 52756.1765 EELEC = -485549.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 160411.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318196.7095 EKtot = 77992.0047 EPtot = -396188.7142 BOND = 1406.0863 ANGLE = 3687.3807 DIHED = 5415.6787 1-4 NB = 1759.3229 1-4 EEL = 24405.0487 VDWAALS = 52457.7800 EELEC = -485320.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 160412.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318198.1182 EKtot = 78434.9390 EPtot = -396633.0572 BOND = 1382.0511 ANGLE = 3710.0951 DIHED = 5361.5876 1-4 NB = 1785.1982 1-4 EEL = 24406.0950 VDWAALS = 52307.1682 EELEC = -485585.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 160413.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318198.1853 EKtot = 78227.7325 EPtot = -396425.9177 BOND = 1382.4955 ANGLE = 3725.6999 DIHED = 5424.6157 1-4 NB = 1798.6231 1-4 EEL = 24366.2842 VDWAALS = 52484.8682 EELEC = -485608.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 160414.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318197.2839 EKtot = 78457.2624 EPtot = -396654.5463 BOND = 1398.9693 ANGLE = 3685.9854 DIHED = 5412.7126 1-4 NB = 1816.0935 1-4 EEL = 24367.5165 VDWAALS = 52272.9818 EELEC = -485608.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 160415.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318197.1165 EKtot = 78250.8398 EPtot = -396447.9563 BOND = 1401.9069 ANGLE = 3801.9957 DIHED = 5454.9354 1-4 NB = 1795.3614 1-4 EEL = 24342.2398 VDWAALS = 52118.8917 EELEC = -485363.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 160416.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318196.2469 EKtot = 78352.6459 EPtot = -396548.8927 BOND = 1375.3144 ANGLE = 3784.8264 DIHED = 5406.7304 1-4 NB = 1781.5689 1-4 EEL = 24400.3483 VDWAALS = 53134.3120 EELEC = -486431.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 160417.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318196.6675 EKtot = 77903.2233 EPtot = -396099.8908 BOND = 1449.8745 ANGLE = 3716.0954 DIHED = 5404.4091 1-4 NB = 1793.5844 1-4 EEL = 24381.1072 VDWAALS = 52835.9428 EELEC = -485680.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 160418.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318197.4252 EKtot = 77941.6428 EPtot = -396139.0679 BOND = 1395.8236 ANGLE = 3756.7438 DIHED = 5447.7551 1-4 NB = 1771.4159 1-4 EEL = 24380.4588 VDWAALS = 52749.8370 EELEC = -485641.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 160419.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.1330 EKtot = 78223.2894 EPtot = -396419.4224 BOND = 1450.6248 ANGLE = 3683.5130 DIHED = 5411.3593 1-4 NB = 1763.9502 1-4 EEL = 24394.3127 VDWAALS = 52702.4696 EELEC = -485825.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 160420.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318196.4006 EKtot = 78156.8129 EPtot = -396353.2135 BOND = 1437.9067 ANGLE = 3699.1560 DIHED = 5404.2733 1-4 NB = 1774.9938 1-4 EEL = 24393.8781 VDWAALS = 52690.7058 EELEC = -485754.1270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 160421.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318195.9094 EKtot = 77892.4953 EPtot = -396088.4047 BOND = 1429.6446 ANGLE = 3741.5026 DIHED = 5437.9670 1-4 NB = 1763.9480 1-4 EEL = 24366.8630 VDWAALS = 52210.3722 EELEC = -485038.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 160422.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318196.0907 EKtot = 78155.3763 EPtot = -396351.4670 BOND = 1418.2359 ANGLE = 3716.0817 DIHED = 5419.4740 1-4 NB = 1769.8886 1-4 EEL = 24387.3746 VDWAALS = 52648.6075 EELEC = -485711.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 160423.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318196.5101 EKtot = 78147.1691 EPtot = -396343.6793 BOND = 1441.2655 ANGLE = 3642.7091 DIHED = 5394.1237 1-4 NB = 1771.4643 1-4 EEL = 24323.4666 VDWAALS = 52597.4885 EELEC = -485514.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 160424.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318196.0555 EKtot = 78018.3645 EPtot = -396214.4200 BOND = 1392.4378 ANGLE = 3810.0896 DIHED = 5411.8755 1-4 NB = 1763.4849 1-4 EEL = 24365.9082 VDWAALS = 52489.4252 EELEC = -485447.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 160425.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318196.2573 EKtot = 78072.9368 EPtot = -396269.1941 BOND = 1402.9475 ANGLE = 3733.4753 DIHED = 5394.0517 1-4 NB = 1806.9344 1-4 EEL = 24379.9675 VDWAALS = 52541.9836 EELEC = -485528.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 160426.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318197.8329 EKtot = 78313.4196 EPtot = -396511.2525 BOND = 1434.1395 ANGLE = 3616.5261 DIHED = 5402.0203 1-4 NB = 1801.2903 1-4 EEL = 24467.0211 VDWAALS = 52300.0321 EELEC = -485532.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 160427.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -318197.3043 EKtot = 78619.1182 EPtot = -396816.4224 BOND = 1407.3742 ANGLE = 3649.8517 DIHED = 5369.1989 1-4 NB = 1782.5062 1-4 EEL = 24359.7311 VDWAALS = 52553.9993 EELEC = -485939.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 160428.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318196.3434 EKtot = 77988.9750 EPtot = -396185.3184 BOND = 1440.6070 ANGLE = 3653.8519 DIHED = 5383.1003 1-4 NB = 1794.9414 1-4 EEL = 24432.1258 VDWAALS = 52138.7583 EELEC = -485028.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 160429.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318197.3438 EKtot = 78234.4721 EPtot = -396431.8159 BOND = 1417.4553 ANGLE = 3677.9683 DIHED = 5419.5834 1-4 NB = 1784.1241 1-4 EEL = 24375.5467 VDWAALS = 52157.3796 EELEC = -485263.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 160430.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318195.1111 EKtot = 77930.8769 EPtot = -396125.9880 BOND = 1353.7255 ANGLE = 3748.1067 DIHED = 5360.9184 1-4 NB = 1783.2525 1-4 EEL = 24406.4494 VDWAALS = 52280.9486 EELEC = -485059.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 160431.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318198.0567 EKtot = 78325.1482 EPtot = -396523.2049 BOND = 1391.6956 ANGLE = 3679.6962 DIHED = 5385.1093 1-4 NB = 1820.7860 1-4 EEL = 24456.0529 VDWAALS = 52489.2709 EELEC = -485745.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 160432.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318195.8309 EKtot = 77946.1672 EPtot = -396141.9981 BOND = 1412.6209 ANGLE = 3699.6047 DIHED = 5355.0532 1-4 NB = 1750.6110 1-4 EEL = 24305.9720 VDWAALS = 52374.1686 EELEC = -485040.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 160433.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318197.2819 EKtot = 77870.3313 EPtot = -396067.6132 BOND = 1418.8947 ANGLE = 3653.9398 DIHED = 5385.2975 1-4 NB = 1797.4491 1-4 EEL = 24390.5084 VDWAALS = 52466.5626 EELEC = -485180.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 160434.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318196.8848 EKtot = 77950.7300 EPtot = -396147.6148 BOND = 1393.7842 ANGLE = 3698.0268 DIHED = 5417.0738 1-4 NB = 1810.2257 1-4 EEL = 24432.5177 VDWAALS = 51840.3941 EELEC = -484739.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 160435.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318197.9147 EKtot = 77949.2665 EPtot = -396147.1812 BOND = 1385.3259 ANGLE = 3685.1543 DIHED = 5409.0365 1-4 NB = 1819.7515 1-4 EEL = 24498.8662 VDWAALS = 52402.1115 EELEC = -485347.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 160436.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318197.5569 EKtot = 78103.0860 EPtot = -396300.6430 BOND = 1412.6079 ANGLE = 3674.5579 DIHED = 5412.1241 1-4 NB = 1787.5804 1-4 EEL = 24385.4008 VDWAALS = 52304.3694 EELEC = -485277.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 160437.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318197.0784 EKtot = 78223.6817 EPtot = -396420.7601 BOND = 1402.4812 ANGLE = 3681.4832 DIHED = 5381.0116 1-4 NB = 1778.9746 1-4 EEL = 24376.6873 VDWAALS = 52661.7618 EELEC = -485703.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 160438.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318197.0658 EKtot = 78164.2268 EPtot = -396361.2926 BOND = 1309.2250 ANGLE = 3678.4877 DIHED = 5362.6902 1-4 NB = 1788.8077 1-4 EEL = 24382.1044 VDWAALS = 52345.0775 EELEC = -485227.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 160439.000 TEMP(K) = 299.54 PRESS = 0.0 Etot = -318194.1986 EKtot = 77579.7128 EPtot = -395773.9115 BOND = 1381.9838 ANGLE = 3632.1685 DIHED = 5375.0529 1-4 NB = 1816.2711 1-4 EEL = 24457.1152 VDWAALS = 52223.5347 EELEC = -484660.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 160440.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.0391 EKtot = 77999.6464 EPtot = -396195.6855 BOND = 1372.9646 ANGLE = 3733.7508 DIHED = 5387.0247 1-4 NB = 1776.8203 1-4 EEL = 24433.7524 VDWAALS = 52616.3009 EELEC = -485516.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 160441.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318196.8939 EKtot = 78031.0768 EPtot = -396227.9707 BOND = 1351.9713 ANGLE = 3731.9485 DIHED = 5401.1617 1-4 NB = 1788.2744 1-4 EEL = 24403.1254 VDWAALS = 52949.7727 EELEC = -485854.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 160442.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.8411 EKtot = 77975.5785 EPtot = -396171.4196 BOND = 1361.4593 ANGLE = 3685.6535 DIHED = 5433.7635 1-4 NB = 1779.4995 1-4 EEL = 24391.7510 VDWAALS = 52268.5277 EELEC = -485092.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 160443.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318195.4316 EKtot = 78247.0416 EPtot = -396442.4732 BOND = 1431.8302 ANGLE = 3700.4602 DIHED = 5378.6450 1-4 NB = 1791.2387 1-4 EEL = 24479.9779 VDWAALS = 52946.0374 EELEC = -486170.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 160444.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318194.3123 EKtot = 77829.1547 EPtot = -396023.4670 BOND = 1354.1939 ANGLE = 3775.5301 DIHED = 5390.8549 1-4 NB = 1795.2181 1-4 EEL = 24424.0882 VDWAALS = 52556.2292 EELEC = -485319.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 160445.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318196.1328 EKtot = 78149.9846 EPtot = -396346.1174 BOND = 1375.6904 ANGLE = 3671.7997 DIHED = 5403.1802 1-4 NB = 1770.6678 1-4 EEL = 24427.4568 VDWAALS = 52553.7049 EELEC = -485548.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3626E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 160446.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318196.8793 EKtot = 77914.8163 EPtot = -396111.6955 BOND = 1380.3938 ANGLE = 3716.0957 DIHED = 5413.2909 1-4 NB = 1778.2497 1-4 EEL = 24455.1379 VDWAALS = 52408.8731 EELEC = -485263.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 160447.000 TEMP(K) = 298.97 PRESS = 0.0 Etot = -318194.6519 EKtot = 77432.1777 EPtot = -395626.8296 BOND = 1402.1447 ANGLE = 3702.6527 DIHED = 5406.9967 1-4 NB = 1811.7605 1-4 EEL = 24399.3142 VDWAALS = 52270.8406 EELEC = -484620.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 160448.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318197.7594 EKtot = 78082.1237 EPtot = -396279.8832 BOND = 1380.3744 ANGLE = 3687.3285 DIHED = 5431.1916 1-4 NB = 1773.0652 1-4 EEL = 24382.8379 VDWAALS = 52038.4907 EELEC = -484973.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 160449.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318197.1809 EKtot = 78291.7337 EPtot = -396488.9146 BOND = 1382.8307 ANGLE = 3683.3690 DIHED = 5392.0374 1-4 NB = 1801.7132 1-4 EEL = 24448.9727 VDWAALS = 52508.2361 EELEC = -485706.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 160450.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318197.0236 EKtot = 78255.2886 EPtot = -396452.3122 BOND = 1409.8899 ANGLE = 3686.5554 DIHED = 5431.8899 1-4 NB = 1770.2848 1-4 EEL = 24432.6550 VDWAALS = 52035.2773 EELEC = -485218.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 160451.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.7485 EKtot = 78190.0110 EPtot = -396385.7596 BOND = 1386.6244 ANGLE = 3734.0584 DIHED = 5400.3468 1-4 NB = 1790.5541 1-4 EEL = 24464.6175 VDWAALS = 52351.0454 EELEC = -485513.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 160452.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318196.7586 EKtot = 78251.7819 EPtot = -396448.5405 BOND = 1406.8549 ANGLE = 3693.2165 DIHED = 5410.6775 1-4 NB = 1819.5426 1-4 EEL = 24427.9295 VDWAALS = 52374.1317 EELEC = -485580.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 160453.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318197.1419 EKtot = 78190.0029 EPtot = -396387.1447 BOND = 1352.7955 ANGLE = 3689.1913 DIHED = 5390.9347 1-4 NB = 1805.3638 1-4 EEL = 24445.6931 VDWAALS = 52684.9639 EELEC = -485756.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 160454.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318194.8313 EKtot = 77940.2314 EPtot = -396135.0627 BOND = 1418.4813 ANGLE = 3644.5656 DIHED = 5370.5382 1-4 NB = 1781.3183 1-4 EEL = 24414.4998 VDWAALS = 52440.9777 EELEC = -485205.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 160455.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318196.8989 EKtot = 78376.9092 EPtot = -396573.8081 BOND = 1344.8572 ANGLE = 3734.1140 DIHED = 5340.2275 1-4 NB = 1796.6149 1-4 EEL = 24453.0549 VDWAALS = 52677.3314 EELEC = -485920.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 160456.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318195.3636 EKtot = 78285.0324 EPtot = -396480.3960 BOND = 1416.9028 ANGLE = 3665.2306 DIHED = 5389.9246 1-4 NB = 1790.9922 1-4 EEL = 24396.2454 VDWAALS = 52844.3757 EELEC = -485984.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 160457.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318196.0415 EKtot = 77956.5421 EPtot = -396152.5836 BOND = 1345.0203 ANGLE = 3747.9178 DIHED = 5374.4449 1-4 NB = 1805.2447 1-4 EEL = 24464.5327 VDWAALS = 52889.3324 EELEC = -485779.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7397E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 160458.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.2063 EKtot = 77980.9466 EPtot = -396176.1529 BOND = 1451.7211 ANGLE = 3629.6842 DIHED = 5395.4984 1-4 NB = 1789.7927 1-4 EEL = 24443.4028 VDWAALS = 52435.0241 EELEC = -485321.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 160459.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318195.9817 EKtot = 77805.8345 EPtot = -396001.8162 BOND = 1450.3035 ANGLE = 3774.8615 DIHED = 5389.2348 1-4 NB = 1790.7137 1-4 EEL = 24448.8904 VDWAALS = 52633.0362 EELEC = -485488.8562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 160460.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.0865 EKtot = 78182.2495 EPtot = -396378.3360 BOND = 1364.1334 ANGLE = 3711.9443 DIHED = 5369.4311 1-4 NB = 1807.9210 1-4 EEL = 24492.2520 VDWAALS = 52755.9071 EELEC = -485879.9248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 160461.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318197.4432 EKtot = 78153.9493 EPtot = -396351.3925 BOND = 1360.7353 ANGLE = 3730.6567 DIHED = 5401.6826 1-4 NB = 1807.5815 1-4 EEL = 24378.7479 VDWAALS = 52017.9976 EELEC = -485048.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 160462.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318195.4162 EKtot = 78081.2914 EPtot = -396276.7076 BOND = 1399.3885 ANGLE = 3732.6629 DIHED = 5418.8905 1-4 NB = 1803.0049 1-4 EEL = 24440.2149 VDWAALS = 52394.6233 EELEC = -485465.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 160463.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318197.8628 EKtot = 78189.1185 EPtot = -396386.9813 BOND = 1354.7280 ANGLE = 3683.3990 DIHED = 5380.6067 1-4 NB = 1833.6559 1-4 EEL = 24462.5642 VDWAALS = 52269.7938 EELEC = -485371.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 160464.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318195.9607 EKtot = 77640.6119 EPtot = -395836.5726 BOND = 1370.2710 ANGLE = 3591.6318 DIHED = 5410.9620 1-4 NB = 1799.7178 1-4 EEL = 24465.0903 VDWAALS = 52569.3758 EELEC = -485043.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7795E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 160465.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318196.5578 EKtot = 78302.1559 EPtot = -396498.7137 BOND = 1325.5986 ANGLE = 3690.1859 DIHED = 5360.7272 1-4 NB = 1818.5611 1-4 EEL = 24506.9853 VDWAALS = 52456.7080 EELEC = -485657.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 160466.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.3395 EKtot = 78050.4353 EPtot = -396246.7748 BOND = 1376.0303 ANGLE = 3585.7602 DIHED = 5388.0239 1-4 NB = 1798.5718 1-4 EEL = 24401.5423 VDWAALS = 52143.8796 EELEC = -484940.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 160467.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.8696 EKtot = 78181.5610 EPtot = -396378.4306 BOND = 1380.4557 ANGLE = 3612.5332 DIHED = 5373.1564 1-4 NB = 1808.2197 1-4 EEL = 24435.0067 VDWAALS = 52420.1615 EELEC = -485407.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 160468.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318197.4543 EKtot = 78275.9890 EPtot = -396473.4434 BOND = 1386.4057 ANGLE = 3599.2894 DIHED = 5447.4630 1-4 NB = 1760.2089 1-4 EEL = 24481.8749 VDWAALS = 52421.2858 EELEC = -485569.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 160469.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318197.6584 EKtot = 78085.4193 EPtot = -396283.0778 BOND = 1409.8500 ANGLE = 3629.4307 DIHED = 5369.2225 1-4 NB = 1790.1424 1-4 EEL = 24408.5380 VDWAALS = 52231.6892 EELEC = -485121.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 160470.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318194.5935 EKtot = 77812.1123 EPtot = -396006.7059 BOND = 1394.8390 ANGLE = 3714.1414 DIHED = 5412.3942 1-4 NB = 1756.7307 1-4 EEL = 24397.0551 VDWAALS = 52039.1761 EELEC = -484721.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 160471.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318197.0478 EKtot = 78268.2752 EPtot = -396465.3230 BOND = 1359.5034 ANGLE = 3698.3006 DIHED = 5405.9961 1-4 NB = 1815.9028 1-4 EEL = 24459.4992 VDWAALS = 52494.2338 EELEC = -485698.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 160472.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318195.3164 EKtot = 78321.4439 EPtot = -396516.7602 BOND = 1440.5159 ANGLE = 3654.7519 DIHED = 5410.9435 1-4 NB = 1784.9706 1-4 EEL = 24412.9487 VDWAALS = 52282.2394 EELEC = -485503.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 160473.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318196.6326 EKtot = 77892.6711 EPtot = -396089.3037 BOND = 1379.8909 ANGLE = 3758.5821 DIHED = 5378.1378 1-4 NB = 1799.0308 1-4 EEL = 24409.8238 VDWAALS = 52302.2961 EELEC = -485117.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 160474.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318197.5905 EKtot = 78145.6020 EPtot = -396343.1925 BOND = 1328.5992 ANGLE = 3664.2971 DIHED = 5379.3623 1-4 NB = 1820.1757 1-4 EEL = 24454.2519 VDWAALS = 52203.4221 EELEC = -485193.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 160475.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318196.1714 EKtot = 78473.3638 EPtot = -396669.5352 BOND = 1410.2444 ANGLE = 3737.0468 DIHED = 5391.8575 1-4 NB = 1768.0210 1-4 EEL = 24374.3210 VDWAALS = 52490.2147 EELEC = -485841.2406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 160476.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318196.9328 EKtot = 78217.3050 EPtot = -396414.2378 BOND = 1354.4125 ANGLE = 3692.2438 DIHED = 5370.7474 1-4 NB = 1812.7534 1-4 EEL = 24477.3467 VDWAALS = 52075.4617 EELEC = -485197.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 160477.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318198.1418 EKtot = 78272.2367 EPtot = -396470.3786 BOND = 1405.2735 ANGLE = 3637.7735 DIHED = 5356.1170 1-4 NB = 1790.1565 1-4 EEL = 24460.7870 VDWAALS = 52645.7320 EELEC = -485766.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 160478.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318196.6448 EKtot = 77983.2388 EPtot = -396179.8837 BOND = 1365.2905 ANGLE = 3680.7904 DIHED = 5382.0882 1-4 NB = 1830.5162 1-4 EEL = 24520.1376 VDWAALS = 52501.6800 EELEC = -485460.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 160479.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318196.5814 EKtot = 78283.6985 EPtot = -396480.2799 BOND = 1380.0942 ANGLE = 3638.6842 DIHED = 5368.0289 1-4 NB = 1828.9232 1-4 EEL = 24469.6243 VDWAALS = 52855.8657 EELEC = -486021.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 160480.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318197.2742 EKtot = 78423.9714 EPtot = -396621.2456 BOND = 1365.5334 ANGLE = 3708.9336 DIHED = 5409.9064 1-4 NB = 1780.0614 1-4 EEL = 24433.7093 VDWAALS = 53000.1244 EELEC = -486319.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 160481.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318196.8860 EKtot = 77951.3440 EPtot = -396148.2300 BOND = 1383.3787 ANGLE = 3679.8038 DIHED = 5388.3149 1-4 NB = 1783.1099 1-4 EEL = 24481.8508 VDWAALS = 52379.6525 EELEC = -485244.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 160482.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318195.7370 EKtot = 77919.7914 EPtot = -396115.5284 BOND = 1457.7933 ANGLE = 3551.5511 DIHED = 5417.8571 1-4 NB = 1766.1318 1-4 EEL = 24452.7940 VDWAALS = 52136.0288 EELEC = -484897.6846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7023E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 160483.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318197.8933 EKtot = 77922.4780 EPtot = -396120.3713 BOND = 1341.6739 ANGLE = 3674.0931 DIHED = 5386.0139 1-4 NB = 1770.5600 1-4 EEL = 24485.6215 VDWAALS = 52551.0478 EELEC = -485329.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 160484.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318196.1090 EKtot = 77810.1573 EPtot = -396006.2663 BOND = 1401.1164 ANGLE = 3668.4787 DIHED = 5383.6084 1-4 NB = 1804.0217 1-4 EEL = 24433.0862 VDWAALS = 52056.6616 EELEC = -484753.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 160485.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318196.3795 EKtot = 78001.1049 EPtot = -396197.4844 BOND = 1421.8557 ANGLE = 3695.3272 DIHED = 5382.7007 1-4 NB = 1790.1096 1-4 EEL = 24411.4749 VDWAALS = 52639.2481 EELEC = -485538.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 160486.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318197.2125 EKtot = 78056.8736 EPtot = -396254.0861 BOND = 1380.4265 ANGLE = 3699.5765 DIHED = 5424.1368 1-4 NB = 1809.9687 1-4 EEL = 24456.3197 VDWAALS = 52372.2877 EELEC = -485396.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 160487.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318196.3046 EKtot = 78295.7915 EPtot = -396492.0961 BOND = 1432.2715 ANGLE = 3641.9033 DIHED = 5360.4825 1-4 NB = 1789.9555 1-4 EEL = 24452.8714 VDWAALS = 52758.1622 EELEC = -485927.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 160488.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.5644 EKtot = 78210.4381 EPtot = -396406.0024 BOND = 1383.7644 ANGLE = 3717.0940 DIHED = 5402.5260 1-4 NB = 1799.8178 1-4 EEL = 24423.0299 VDWAALS = 52108.0342 EELEC = -485240.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 160489.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318197.7994 EKtot = 78391.0857 EPtot = -396588.8851 BOND = 1395.6196 ANGLE = 3657.0563 DIHED = 5396.1792 1-4 NB = 1762.1522 1-4 EEL = 24421.1786 VDWAALS = 52165.0301 EELEC = -485386.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 160490.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318198.1505 EKtot = 78177.2774 EPtot = -396375.4279 BOND = 1425.6947 ANGLE = 3704.0892 DIHED = 5359.1360 1-4 NB = 1761.8335 1-4 EEL = 24360.7998 VDWAALS = 52208.1439 EELEC = -485195.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 160491.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.3804 EKtot = 78068.2668 EPtot = -396263.6472 BOND = 1440.9872 ANGLE = 3715.3738 DIHED = 5417.4160 1-4 NB = 1769.5253 1-4 EEL = 24396.0484 VDWAALS = 52401.7923 EELEC = -485404.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 160492.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318196.7000 EKtot = 78336.8823 EPtot = -396533.5823 BOND = 1352.3053 ANGLE = 3652.0931 DIHED = 5422.2735 1-4 NB = 1807.3408 1-4 EEL = 24471.6019 VDWAALS = 52913.2929 EELEC = -486152.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 160493.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318195.8617 EKtot = 78028.4122 EPtot = -396224.2739 BOND = 1403.6427 ANGLE = 3690.2210 DIHED = 5442.2691 1-4 NB = 1753.6830 1-4 EEL = 24324.3399 VDWAALS = 52181.4222 EELEC = -485019.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 160494.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318196.4707 EKtot = 77893.6073 EPtot = -396090.0781 BOND = 1428.4526 ANGLE = 3714.1012 DIHED = 5384.3585 1-4 NB = 1767.7858 1-4 EEL = 24391.0872 VDWAALS = 52664.6536 EELEC = -485440.5170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 160495.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318195.6097 EKtot = 78414.5205 EPtot = -396610.1302 BOND = 1384.3162 ANGLE = 3698.9555 DIHED = 5382.2478 1-4 NB = 1804.9258 1-4 EEL = 24401.6249 VDWAALS = 53028.5965 EELEC = -486310.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 160496.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318194.7331 EKtot = 78201.1389 EPtot = -396395.8719 BOND = 1385.3555 ANGLE = 3701.9971 DIHED = 5396.1076 1-4 NB = 1814.2063 1-4 EEL = 24458.9009 VDWAALS = 52637.3394 EELEC = -485789.7787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 160497.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318196.6267 EKtot = 78071.0959 EPtot = -396267.7226 BOND = 1400.1480 ANGLE = 3649.0464 DIHED = 5400.8974 1-4 NB = 1783.9326 1-4 EEL = 24410.0650 VDWAALS = 52142.5628 EELEC = -485054.3747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 160498.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318197.5932 EKtot = 78451.1041 EPtot = -396648.6973 BOND = 1372.7088 ANGLE = 3698.5220 DIHED = 5357.8451 1-4 NB = 1828.6010 1-4 EEL = 24486.5441 VDWAALS = 52776.7996 EELEC = -486169.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 160499.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318197.3037 EKtot = 78389.4155 EPtot = -396586.7191 BOND = 1370.4790 ANGLE = 3737.0879 DIHED = 5360.4555 1-4 NB = 1779.9038 1-4 EEL = 24413.3609 VDWAALS = 52699.9801 EELEC = -485947.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 160500.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318195.8361 EKtot = 78416.7530 EPtot = -396612.5891 BOND = 1393.8907 ANGLE = 3682.1486 DIHED = 5407.6818 1-4 NB = 1811.3945 1-4 EEL = 24438.7376 VDWAALS = 52717.9080 EELEC = -486064.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 160501.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318196.1593 EKtot = 78059.9338 EPtot = -396256.0931 BOND = 1393.7912 ANGLE = 3732.0484 DIHED = 5349.4591 1-4 NB = 1784.2133 1-4 EEL = 24399.8601 VDWAALS = 52328.2379 EELEC = -485243.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 160502.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318195.8341 EKtot = 78220.9024 EPtot = -396416.7365 BOND = 1442.0781 ANGLE = 3720.6662 DIHED = 5401.2255 1-4 NB = 1786.9355 1-4 EEL = 24322.3995 VDWAALS = 52233.0427 EELEC = -485323.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 160503.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.4550 EKtot = 78210.6728 EPtot = -396406.1278 BOND = 1372.2170 ANGLE = 3714.0208 DIHED = 5413.3221 1-4 NB = 1819.7815 1-4 EEL = 24353.0843 VDWAALS = 52795.2695 EELEC = -485873.8231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 160504.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318196.6990 EKtot = 77796.3376 EPtot = -395993.0366 BOND = 1357.3087 ANGLE = 3732.8985 DIHED = 5400.6476 1-4 NB = 1771.1541 1-4 EEL = 24428.1718 VDWAALS = 52379.6636 EELEC = -485062.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 160505.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318194.5019 EKtot = 78189.3990 EPtot = -396383.9010 BOND = 1399.9095 ANGLE = 3665.1792 DIHED = 5433.0710 1-4 NB = 1783.7668 1-4 EEL = 24380.4230 VDWAALS = 52482.3203 EELEC = -485528.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 160506.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318196.2295 EKtot = 77841.2130 EPtot = -396037.4425 BOND = 1365.1193 ANGLE = 3646.5080 DIHED = 5407.8073 1-4 NB = 1791.6459 1-4 EEL = 24406.6386 VDWAALS = 52307.1507 EELEC = -484962.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 160507.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318196.8921 EKtot = 77817.8905 EPtot = -396014.7826 BOND = 1388.3704 ANGLE = 3645.6353 DIHED = 5421.8189 1-4 NB = 1764.4602 1-4 EEL = 24334.0055 VDWAALS = 52206.5984 EELEC = -484775.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 160508.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318196.2833 EKtot = 78107.2808 EPtot = -396303.5641 BOND = 1404.9222 ANGLE = 3687.6092 DIHED = 5419.3505 1-4 NB = 1772.2441 1-4 EEL = 24360.0645 VDWAALS = 52289.8057 EELEC = -485237.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 160509.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318196.7996 EKtot = 78180.4602 EPtot = -396377.2598 BOND = 1384.5589 ANGLE = 3724.5034 DIHED = 5384.4028 1-4 NB = 1766.3886 1-4 EEL = 24415.9108 VDWAALS = 52710.9970 EELEC = -485764.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 160510.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318196.9552 EKtot = 78210.7375 EPtot = -396407.6926 BOND = 1417.5605 ANGLE = 3698.0252 DIHED = 5387.6422 1-4 NB = 1787.5954 1-4 EEL = 24424.9374 VDWAALS = 52768.5582 EELEC = -485892.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 160511.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318196.3300 EKtot = 77802.4136 EPtot = -395998.7436 BOND = 1424.1812 ANGLE = 3674.2578 DIHED = 5402.5225 1-4 NB = 1759.6837 1-4 EEL = 24366.6142 VDWAALS = 52651.7699 EELEC = -485277.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 160512.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318196.4951 EKtot = 78064.7355 EPtot = -396261.2306 BOND = 1428.6017 ANGLE = 3745.4150 DIHED = 5390.6098 1-4 NB = 1744.5465 1-4 EEL = 24423.3577 VDWAALS = 52234.4436 EELEC = -485228.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 160513.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318195.4292 EKtot = 78172.0534 EPtot = -396367.4826 BOND = 1378.2202 ANGLE = 3732.1138 DIHED = 5425.0827 1-4 NB = 1798.4021 1-4 EEL = 24443.4806 VDWAALS = 52419.4593 EELEC = -485564.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 160514.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318195.7880 EKtot = 78107.3295 EPtot = -396303.1175 BOND = 1429.0940 ANGLE = 3707.3903 DIHED = 5423.5340 1-4 NB = 1724.6447 1-4 EEL = 24406.5834 VDWAALS = 52420.2844 EELEC = -485414.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 160515.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.5304 EKtot = 78200.3047 EPtot = -396396.8351 BOND = 1408.1572 ANGLE = 3718.8176 DIHED = 5403.7118 1-4 NB = 1766.4929 1-4 EEL = 24349.3401 VDWAALS = 52473.6672 EELEC = -485517.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 160516.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318196.3639 EKtot = 78379.3371 EPtot = -396575.7010 BOND = 1415.2062 ANGLE = 3704.7602 DIHED = 5396.6796 1-4 NB = 1803.3913 1-4 EEL = 24394.6345 VDWAALS = 52253.4586 EELEC = -485543.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 160517.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318197.5974 EKtot = 78302.8240 EPtot = -396500.4214 BOND = 1384.5412 ANGLE = 3679.7242 DIHED = 5398.0899 1-4 NB = 1776.5254 1-4 EEL = 24362.2354 VDWAALS = 52927.3646 EELEC = -486028.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 160518.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318196.8086 EKtot = 78254.7769 EPtot = -396451.5855 BOND = 1424.5446 ANGLE = 3644.2982 DIHED = 5394.5956 1-4 NB = 1801.8651 1-4 EEL = 24437.1221 VDWAALS = 52108.5567 EELEC = -485262.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 160519.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318195.5404 EKtot = 77694.4294 EPtot = -395889.9698 BOND = 1395.3399 ANGLE = 3697.7600 DIHED = 5364.5358 1-4 NB = 1793.0238 1-4 EEL = 24411.2736 VDWAALS = 51999.8225 EELEC = -484551.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 160520.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318195.8029 EKtot = 78307.0395 EPtot = -396502.8423 BOND = 1372.8335 ANGLE = 3702.6420 DIHED = 5400.8567 1-4 NB = 1783.7349 1-4 EEL = 24402.1431 VDWAALS = 52503.9941 EELEC = -485669.0467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 160521.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318194.9505 EKtot = 78104.6812 EPtot = -396299.6317 BOND = 1377.2493 ANGLE = 3681.4097 DIHED = 5417.1373 1-4 NB = 1802.4096 1-4 EEL = 24447.4289 VDWAALS = 52558.9692 EELEC = -485584.2356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 160522.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318194.9588 EKtot = 77873.3085 EPtot = -396068.2673 BOND = 1363.2015 ANGLE = 3645.4186 DIHED = 5437.6628 1-4 NB = 1796.1421 1-4 EEL = 24469.5936 VDWAALS = 51886.6675 EELEC = -484666.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 160523.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318193.9306 EKtot = 78032.0792 EPtot = -396226.0097 BOND = 1380.3435 ANGLE = 3719.4699 DIHED = 5354.3277 1-4 NB = 1817.6546 1-4 EEL = 24433.6488 VDWAALS = 52551.2533 EELEC = -485482.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 160524.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318194.8508 EKtot = 77958.8859 EPtot = -396153.7368 BOND = 1398.4776 ANGLE = 3746.0557 DIHED = 5398.3262 1-4 NB = 1759.4943 1-4 EEL = 24411.6662 VDWAALS = 52218.9897 EELEC = -485086.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 160525.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318195.5061 EKtot = 78038.7480 EPtot = -396234.2541 BOND = 1373.4898 ANGLE = 3696.5040 DIHED = 5386.3333 1-4 NB = 1803.5691 1-4 EEL = 24486.1732 VDWAALS = 52419.8432 EELEC = -485400.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 160526.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318196.2271 EKtot = 78129.1819 EPtot = -396325.4089 BOND = 1379.8043 ANGLE = 3686.9638 DIHED = 5462.6536 1-4 NB = 1804.5893 1-4 EEL = 24413.4407 VDWAALS = 52472.7314 EELEC = -485545.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 160527.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318195.3630 EKtot = 78097.2768 EPtot = -396292.6398 BOND = 1403.0260 ANGLE = 3739.9451 DIHED = 5446.8400 1-4 NB = 1771.0574 1-4 EEL = 24366.2839 VDWAALS = 52576.6475 EELEC = -485596.4396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 160528.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318196.5422 EKtot = 78108.6109 EPtot = -396305.1531 BOND = 1421.9425 ANGLE = 3681.8783 DIHED = 5414.7627 1-4 NB = 1808.9487 1-4 EEL = 24512.6185 VDWAALS = 52733.8160 EELEC = -485879.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 160529.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318195.5641 EKtot = 78019.4594 EPtot = -396215.0236 BOND = 1383.2342 ANGLE = 3760.2806 DIHED = 5421.0717 1-4 NB = 1767.3879 1-4 EEL = 24466.9424 VDWAALS = 52246.5536 EELEC = -485260.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 160530.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318195.8042 EKtot = 78199.9388 EPtot = -396395.7430 BOND = 1436.1836 ANGLE = 3707.9397 DIHED = 5462.1957 1-4 NB = 1784.2490 1-4 EEL = 24377.0836 VDWAALS = 52416.8132 EELEC = -485580.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 160531.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318195.6246 EKtot = 78415.1293 EPtot = -396610.7539 BOND = 1378.9533 ANGLE = 3773.2140 DIHED = 5409.1938 1-4 NB = 1812.4336 1-4 EEL = 24445.4614 VDWAALS = 51810.1745 EELEC = -485240.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 160532.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318195.7297 EKtot = 78268.4745 EPtot = -396464.2042 BOND = 1392.0833 ANGLE = 3727.5205 DIHED = 5431.6333 1-4 NB = 1823.7188 1-4 EEL = 24444.0164 VDWAALS = 52962.0932 EELEC = -486245.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 160533.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318196.2334 EKtot = 77990.2242 EPtot = -396186.4576 BOND = 1388.3664 ANGLE = 3727.3562 DIHED = 5400.5856 1-4 NB = 1810.1899 1-4 EEL = 24415.3508 VDWAALS = 52373.8956 EELEC = -485302.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 160534.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318194.8801 EKtot = 77817.2624 EPtot = -396012.1425 BOND = 1449.7900 ANGLE = 3714.4977 DIHED = 5409.5934 1-4 NB = 1802.3551 1-4 EEL = 24416.0870 VDWAALS = 52389.6282 EELEC = -485194.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 160535.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318195.1682 EKtot = 77824.8604 EPtot = -396020.0286 BOND = 1399.9435 ANGLE = 3792.8905 DIHED = 5421.6597 1-4 NB = 1777.4957 1-4 EEL = 24455.1804 VDWAALS = 52606.2045 EELEC = -485473.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 160536.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.7451 EKtot = 78068.5036 EPtot = -396264.2488 BOND = 1438.6487 ANGLE = 3731.9280 DIHED = 5458.9441 1-4 NB = 1763.2144 1-4 EEL = 24398.3372 VDWAALS = 52524.6756 EELEC = -485579.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 160537.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318195.8045 EKtot = 77804.8622 EPtot = -396000.6667 BOND = 1438.4102 ANGLE = 3747.6046 DIHED = 5361.4377 1-4 NB = 1812.0400 1-4 EEL = 24384.5927 VDWAALS = 51693.6701 EELEC = -484438.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 160538.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318196.4514 EKtot = 78053.6849 EPtot = -396250.1363 BOND = 1412.8584 ANGLE = 3684.2568 DIHED = 5397.3556 1-4 NB = 1788.3998 1-4 EEL = 24384.4003 VDWAALS = 52390.6805 EELEC = -485308.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 160539.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318196.0819 EKtot = 77914.0829 EPtot = -396110.1648 BOND = 1392.8260 ANGLE = 3683.9790 DIHED = 5443.3633 1-4 NB = 1833.5993 1-4 EEL = 24473.5875 VDWAALS = 52692.1443 EELEC = -485629.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 160540.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.3370 EKtot = 78053.8206 EPtot = -396249.1575 BOND = 1400.9794 ANGLE = 3736.4982 DIHED = 5386.9870 1-4 NB = 1815.3771 1-4 EEL = 24501.7742 VDWAALS = 52227.3027 EELEC = -485318.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 160541.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318194.0832 EKtot = 77728.6024 EPtot = -395922.6856 BOND = 1367.5566 ANGLE = 3819.0790 DIHED = 5399.6469 1-4 NB = 1812.6331 1-4 EEL = 24386.0525 VDWAALS = 52179.6826 EELEC = -484887.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 160542.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318196.3434 EKtot = 78005.0092 EPtot = -396201.3526 BOND = 1357.5243 ANGLE = 3723.1317 DIHED = 5384.8196 1-4 NB = 1813.8523 1-4 EEL = 24494.4827 VDWAALS = 52315.9377 EELEC = -485291.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 160543.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.4058 EKtot = 77942.0931 EPtot = -396138.4989 BOND = 1409.9874 ANGLE = 3701.4655 DIHED = 5397.0341 1-4 NB = 1776.0872 1-4 EEL = 24393.3789 VDWAALS = 52163.1904 EELEC = -484979.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 160544.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318196.9849 EKtot = 78273.0343 EPtot = -396470.0192 BOND = 1425.9380 ANGLE = 3723.8559 DIHED = 5375.1915 1-4 NB = 1800.2436 1-4 EEL = 24484.2832 VDWAALS = 51859.3153 EELEC = -485138.8467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 160545.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318194.2995 EKtot = 77996.1838 EPtot = -396190.4833 BOND = 1434.5941 ANGLE = 3732.3378 DIHED = 5413.3779 1-4 NB = 1827.7957 1-4 EEL = 24439.6983 VDWAALS = 52821.8292 EELEC = -485860.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3610E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 160546.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -318193.7609 EKtot = 77670.1382 EPtot = -395863.8992 BOND = 1461.1726 ANGLE = 3736.4393 DIHED = 5424.6515 1-4 NB = 1772.0034 1-4 EEL = 24412.3789 VDWAALS = 52707.7265 EELEC = -485378.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 160547.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.3138 EKtot = 78105.6035 EPtot = -396300.9173 BOND = 1402.5592 ANGLE = 3752.7445 DIHED = 5446.2353 1-4 NB = 1786.1289 1-4 EEL = 24446.1127 VDWAALS = 52396.8752 EELEC = -485531.5732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 160548.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318196.6276 EKtot = 78304.1192 EPtot = -396500.7468 BOND = 1369.8505 ANGLE = 3692.6784 DIHED = 5411.3941 1-4 NB = 1812.4713 1-4 EEL = 24378.4343 VDWAALS = 52385.8794 EELEC = -485551.4549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 160549.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.2939 EKtot = 78042.1940 EPtot = -396236.4879 BOND = 1392.0249 ANGLE = 3702.0974 DIHED = 5412.9258 1-4 NB = 1789.5045 1-4 EEL = 24424.4274 VDWAALS = 52109.0444 EELEC = -485066.5123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 160550.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318194.2054 EKtot = 78073.8228 EPtot = -396268.0282 BOND = 1382.3271 ANGLE = 3676.4811 DIHED = 5402.5227 1-4 NB = 1804.6567 1-4 EEL = 24372.4089 VDWAALS = 52409.4464 EELEC = -485315.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 160551.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318193.4367 EKtot = 77830.1761 EPtot = -396023.6128 BOND = 1440.0196 ANGLE = 3749.6892 DIHED = 5420.7673 1-4 NB = 1757.1303 1-4 EEL = 24409.3352 VDWAALS = 52564.8470 EELEC = -485365.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 160552.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318195.6583 EKtot = 78219.6787 EPtot = -396415.3371 BOND = 1382.6211 ANGLE = 3748.0503 DIHED = 5411.6074 1-4 NB = 1790.0389 1-4 EEL = 24446.5969 VDWAALS = 52351.7939 EELEC = -485546.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 160553.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318196.3038 EKtot = 78418.1795 EPtot = -396614.4833 BOND = 1350.0582 ANGLE = 3737.8798 DIHED = 5387.7712 1-4 NB = 1812.3207 1-4 EEL = 24433.3015 VDWAALS = 52676.4057 EELEC = -486012.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 160554.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318194.1391 EKtot = 77814.4498 EPtot = -396008.5889 BOND = 1377.4994 ANGLE = 3764.1493 DIHED = 5390.1347 1-4 NB = 1786.6864 1-4 EEL = 24452.7758 VDWAALS = 52064.6569 EELEC = -484844.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 160555.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318196.7840 EKtot = 78033.8895 EPtot = -396230.6735 BOND = 1395.9098 ANGLE = 3700.5116 DIHED = 5397.3969 1-4 NB = 1779.9236 1-4 EEL = 24394.4875 VDWAALS = 52784.9481 EELEC = -485683.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6852E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 160556.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318193.9238 EKtot = 77765.7642 EPtot = -395959.6880 BOND = 1392.0439 ANGLE = 3758.0421 DIHED = 5385.7845 1-4 NB = 1761.5466 1-4 EEL = 24428.0839 VDWAALS = 52805.2603 EELEC = -485490.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 160557.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318194.1889 EKtot = 78420.8751 EPtot = -396615.0640 BOND = 1396.2762 ANGLE = 3673.9510 DIHED = 5342.2200 1-4 NB = 1773.8300 1-4 EEL = 24409.2409 VDWAALS = 52171.2366 EELEC = -485381.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 160558.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318195.3527 EKtot = 77863.8916 EPtot = -396059.2443 BOND = 1413.6334 ANGLE = 3651.7402 DIHED = 5401.3783 1-4 NB = 1793.8689 1-4 EEL = 24361.1707 VDWAALS = 52335.8397 EELEC = -485016.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 160559.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318195.8228 EKtot = 77843.1942 EPtot = -396039.0170 BOND = 1360.7992 ANGLE = 3654.1199 DIHED = 5426.0635 1-4 NB = 1808.6009 1-4 EEL = 24454.1765 VDWAALS = 52348.6297 EELEC = -485091.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 160560.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318194.6649 EKtot = 77971.6359 EPtot = -396166.3008 BOND = 1399.6379 ANGLE = 3730.0547 DIHED = 5411.7547 1-4 NB = 1787.3908 1-4 EEL = 24336.6007 VDWAALS = 52262.6593 EELEC = -485094.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 160561.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318194.1353 EKtot = 77898.0131 EPtot = -396092.1484 BOND = 1356.3994 ANGLE = 3667.3339 DIHED = 5389.1274 1-4 NB = 1827.9964 1-4 EEL = 24423.2375 VDWAALS = 52690.9462 EELEC = -485447.1892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 160562.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318195.9991 EKtot = 78293.6258 EPtot = -396489.6249 BOND = 1329.9790 ANGLE = 3628.0495 DIHED = 5411.7460 1-4 NB = 1808.3148 1-4 EEL = 24474.6957 VDWAALS = 52328.5783 EELEC = -485470.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 160563.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318195.5619 EKtot = 77800.6418 EPtot = -395996.2037 BOND = 1386.1691 ANGLE = 3636.9216 DIHED = 5403.3090 1-4 NB = 1801.6011 1-4 EEL = 24431.8252 VDWAALS = 52457.0871 EELEC = -485113.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 160564.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318195.4478 EKtot = 78110.2610 EPtot = -396305.7088 BOND = 1382.5818 ANGLE = 3655.0762 DIHED = 5430.6365 1-4 NB = 1797.0791 1-4 EEL = 24479.0056 VDWAALS = 52350.3303 EELEC = -485400.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 160565.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318194.4138 EKtot = 77910.9026 EPtot = -396105.3164 BOND = 1423.4279 ANGLE = 3721.5842 DIHED = 5406.1721 1-4 NB = 1759.0755 1-4 EEL = 24368.0499 VDWAALS = 53242.9293 EELEC = -486026.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 160566.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318195.8842 EKtot = 77970.1950 EPtot = -396166.0792 BOND = 1307.2319 ANGLE = 3679.1250 DIHED = 5409.6852 1-4 NB = 1783.5777 1-4 EEL = 24431.4095 VDWAALS = 52479.3100 EELEC = -485256.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 160567.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318196.4729 EKtot = 77947.0746 EPtot = -396143.5475 BOND = 1361.4532 ANGLE = 3676.1268 DIHED = 5438.8669 1-4 NB = 1786.0891 1-4 EEL = 24368.8498 VDWAALS = 52507.4862 EELEC = -485282.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 160568.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318195.3513 EKtot = 78015.4093 EPtot = -396210.7606 BOND = 1328.0506 ANGLE = 3682.4030 DIHED = 5408.8236 1-4 NB = 1816.1508 1-4 EEL = 24452.9764 VDWAALS = 52810.7828 EELEC = -485709.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 160569.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318196.5926 EKtot = 77981.7079 EPtot = -396178.3005 BOND = 1328.2460 ANGLE = 3645.7859 DIHED = 5419.6546 1-4 NB = 1798.1744 1-4 EEL = 24394.9503 VDWAALS = 52556.3423 EELEC = -485321.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 160570.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318195.9304 EKtot = 77869.6778 EPtot = -396065.6082 BOND = 1373.6937 ANGLE = 3777.7943 DIHED = 5415.2545 1-4 NB = 1765.1527 1-4 EEL = 24367.8700 VDWAALS = 52161.2816 EELEC = -484926.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 160571.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318197.9695 EKtot = 78168.2438 EPtot = -396366.2133 BOND = 1403.8852 ANGLE = 3699.8486 DIHED = 5400.8074 1-4 NB = 1792.3976 1-4 EEL = 24417.5242 VDWAALS = 52218.1016 EELEC = -485298.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 160572.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318196.7524 EKtot = 78136.3575 EPtot = -396333.1099 BOND = 1374.6950 ANGLE = 3812.8811 DIHED = 5422.2512 1-4 NB = 1760.8883 1-4 EEL = 24320.6122 VDWAALS = 52583.6020 EELEC = -485608.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 160573.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318195.6386 EKtot = 78056.0685 EPtot = -396251.7071 BOND = 1375.0144 ANGLE = 3670.8915 DIHED = 5390.8968 1-4 NB = 1807.8866 1-4 EEL = 24436.2178 VDWAALS = 52665.5877 EELEC = -485598.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 160574.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318195.6494 EKtot = 77935.5636 EPtot = -396131.2130 BOND = 1392.3781 ANGLE = 3668.7718 DIHED = 5406.4204 1-4 NB = 1788.9797 1-4 EEL = 24442.6168 VDWAALS = 52767.3311 EELEC = -485597.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 160575.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318196.5889 EKtot = 78339.9465 EPtot = -396536.5354 BOND = 1409.7976 ANGLE = 3644.4889 DIHED = 5402.7792 1-4 NB = 1810.0842 1-4 EEL = 24369.3104 VDWAALS = 52653.7948 EELEC = -485826.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 160576.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318196.9584 EKtot = 77745.2790 EPtot = -395942.2374 BOND = 1425.4186 ANGLE = 3625.4289 DIHED = 5390.2533 1-4 NB = 1775.4031 1-4 EEL = 24358.8746 VDWAALS = 52228.0529 EELEC = -484745.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 160577.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318196.6001 EKtot = 77881.7288 EPtot = -396078.3289 BOND = 1378.0460 ANGLE = 3721.9481 DIHED = 5434.9912 1-4 NB = 1777.1346 1-4 EEL = 24309.0148 VDWAALS = 52169.7400 EELEC = -484869.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 160578.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318196.1468 EKtot = 77975.9303 EPtot = -396172.0771 BOND = 1353.4749 ANGLE = 3755.3209 DIHED = 5399.1582 1-4 NB = 1821.2785 1-4 EEL = 24429.4209 VDWAALS = 52722.7062 EELEC = -485653.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 160579.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318197.1150 EKtot = 78140.7200 EPtot = -396337.8351 BOND = 1345.9836 ANGLE = 3713.6418 DIHED = 5416.4966 1-4 NB = 1828.1236 1-4 EEL = 24397.1367 VDWAALS = 52756.8176 EELEC = -485796.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 160580.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318196.5768 EKtot = 78193.6402 EPtot = -396390.2170 BOND = 1343.3181 ANGLE = 3753.4412 DIHED = 5384.4809 1-4 NB = 1792.8036 1-4 EEL = 24380.7872 VDWAALS = 52530.1636 EELEC = -485575.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2732E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 160581.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.6322 EKtot = 78186.0612 EPtot = -396382.6933 BOND = 1380.4007 ANGLE = 3736.9500 DIHED = 5409.7554 1-4 NB = 1808.8167 1-4 EEL = 24376.4274 VDWAALS = 52464.5922 EELEC = -485559.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 160582.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318195.5358 EKtot = 78253.3979 EPtot = -396448.9337 BOND = 1397.4059 ANGLE = 3750.9286 DIHED = 5382.2910 1-4 NB = 1799.0498 1-4 EEL = 24468.4290 VDWAALS = 52920.6461 EELEC = -486167.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 160583.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318195.9210 EKtot = 78291.8489 EPtot = -396487.7698 BOND = 1398.9747 ANGLE = 3646.9705 DIHED = 5394.7574 1-4 NB = 1799.9452 1-4 EEL = 24442.3540 VDWAALS = 52810.6092 EELEC = -485981.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9946E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 160584.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318196.9467 EKtot = 78121.3141 EPtot = -396318.2608 BOND = 1366.8686 ANGLE = 3718.2907 DIHED = 5417.6872 1-4 NB = 1798.3727 1-4 EEL = 24407.1226 VDWAALS = 52440.4637 EELEC = -485467.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 160585.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318195.5366 EKtot = 78192.6009 EPtot = -396388.1375 BOND = 1442.9260 ANGLE = 3751.4015 DIHED = 5376.2220 1-4 NB = 1777.7623 1-4 EEL = 24396.0504 VDWAALS = 52622.9874 EELEC = -485755.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 160586.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318195.6139 EKtot = 78167.8951 EPtot = -396363.5091 BOND = 1422.6368 ANGLE = 3774.3772 DIHED = 5437.8985 1-4 NB = 1787.8965 1-4 EEL = 24331.1091 VDWAALS = 52675.6212 EELEC = -485793.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 160587.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318195.4061 EKtot = 78120.8654 EPtot = -396316.2716 BOND = 1462.6565 ANGLE = 3746.2400 DIHED = 5407.0887 1-4 NB = 1761.8178 1-4 EEL = 24428.2328 VDWAALS = 52387.5687 EELEC = -485509.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 160588.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.0807 EKtot = 78042.3905 EPtot = -396236.4711 BOND = 1395.4053 ANGLE = 3724.8711 DIHED = 5429.8986 1-4 NB = 1799.9072 1-4 EEL = 24468.5032 VDWAALS = 52667.7372 EELEC = -485722.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 160589.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318194.9468 EKtot = 78073.3064 EPtot = -396268.2531 BOND = 1420.0390 ANGLE = 3662.8270 DIHED = 5423.4269 1-4 NB = 1768.8090 1-4 EEL = 24365.7811 VDWAALS = 52148.3590 EELEC = -485057.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 160590.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318196.5625 EKtot = 78067.1481 EPtot = -396263.7106 BOND = 1364.3840 ANGLE = 3792.0688 DIHED = 5452.6256 1-4 NB = 1779.4711 1-4 EEL = 24383.7923 VDWAALS = 52923.2457 EELEC = -485959.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 160591.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318196.6280 EKtot = 77811.5381 EPtot = -396008.1661 BOND = 1411.2765 ANGLE = 3791.9677 DIHED = 5464.0467 1-4 NB = 1799.1244 1-4 EEL = 24403.2393 VDWAALS = 52132.5098 EELEC = -485010.3304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 160592.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318196.5333 EKtot = 78170.1763 EPtot = -396366.7096 BOND = 1434.6194 ANGLE = 3751.9251 DIHED = 5390.4178 1-4 NB = 1751.2155 1-4 EEL = 24380.5937 VDWAALS = 52985.8282 EELEC = -486061.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 160593.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318195.5749 EKtot = 77898.1451 EPtot = -396093.7201 BOND = 1454.7474 ANGLE = 3741.7187 DIHED = 5389.4656 1-4 NB = 1787.8834 1-4 EEL = 24398.0623 VDWAALS = 52201.5632 EELEC = -485067.1607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 160594.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318196.2302 EKtot = 78013.7402 EPtot = -396209.9703 BOND = 1386.8104 ANGLE = 3734.5723 DIHED = 5386.4313 1-4 NB = 1784.9377 1-4 EEL = 24414.2971 VDWAALS = 51948.1334 EELEC = -484865.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 160595.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.0949 EKtot = 78183.8517 EPtot = -396379.9466 BOND = 1431.0255 ANGLE = 3743.9139 DIHED = 5416.7676 1-4 NB = 1786.3283 1-4 EEL = 24339.6033 VDWAALS = 52629.5267 EELEC = -485727.1118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 160596.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318196.9111 EKtot = 78081.8886 EPtot = -396278.7997 BOND = 1389.1077 ANGLE = 3664.7538 DIHED = 5415.4408 1-4 NB = 1828.2536 1-4 EEL = 24486.8016 VDWAALS = 51940.6555 EELEC = -485003.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 160597.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.3823 EKtot = 77976.2763 EPtot = -396171.6586 BOND = 1399.8023 ANGLE = 3639.1728 DIHED = 5401.1858 1-4 NB = 1806.8749 1-4 EEL = 24415.1600 VDWAALS = 52302.5461 EELEC = -485136.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 160598.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318194.7077 EKtot = 77771.2181 EPtot = -395965.9257 BOND = 1393.9919 ANGLE = 3706.5355 DIHED = 5405.8172 1-4 NB = 1762.4956 1-4 EEL = 24404.4007 VDWAALS = 52351.3275 EELEC = -484990.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 160599.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318196.4871 EKtot = 78156.8277 EPtot = -396353.3148 BOND = 1390.5015 ANGLE = 3714.5500 DIHED = 5395.9596 1-4 NB = 1789.6939 1-4 EEL = 24353.7653 VDWAALS = 53185.1316 EELEC = -486182.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 160600.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318195.7783 EKtot = 78267.8998 EPtot = -396463.6781 BOND = 1394.6680 ANGLE = 3625.6659 DIHED = 5431.5018 1-4 NB = 1782.6824 1-4 EEL = 24401.8322 VDWAALS = 52291.1385 EELEC = -485391.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 160601.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.1974 EKtot = 78224.7412 EPtot = -396420.9386 BOND = 1384.6981 ANGLE = 3661.8353 DIHED = 5437.9490 1-4 NB = 1803.3826 1-4 EEL = 24416.3447 VDWAALS = 52042.3130 EELEC = -485167.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 160602.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318195.6388 EKtot = 78368.2348 EPtot = -396563.8736 BOND = 1386.9012 ANGLE = 3728.3152 DIHED = 5402.9002 1-4 NB = 1762.8649 1-4 EEL = 24325.8856 VDWAALS = 52614.5150 EELEC = -485785.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 160603.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.2803 EKtot = 78069.3390 EPtot = -396264.6193 BOND = 1411.2705 ANGLE = 3729.5246 DIHED = 5365.1605 1-4 NB = 1782.3999 1-4 EEL = 24387.0915 VDWAALS = 52217.1149 EELEC = -485157.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 160604.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318196.3021 EKtot = 78037.8754 EPtot = -396234.1776 BOND = 1426.9842 ANGLE = 3664.3327 DIHED = 5372.3584 1-4 NB = 1785.0658 1-4 EEL = 24368.7480 VDWAALS = 52230.4318 EELEC = -485082.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 160605.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318195.3023 EKtot = 78242.1467 EPtot = -396437.4490 BOND = 1417.0444 ANGLE = 3748.2031 DIHED = 5388.5561 1-4 NB = 1768.1711 1-4 EEL = 24362.1990 VDWAALS = 52045.8694 EELEC = -485167.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 160606.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318195.6338 EKtot = 77997.6288 EPtot = -396193.2627 BOND = 1384.6430 ANGLE = 3710.2255 DIHED = 5396.1552 1-4 NB = 1786.5483 1-4 EEL = 24403.7071 VDWAALS = 53215.5438 EELEC = -486090.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 160607.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318195.4853 EKtot = 77922.9834 EPtot = -396118.4687 BOND = 1324.8620 ANGLE = 3768.6012 DIHED = 5382.2504 1-4 NB = 1825.6912 1-4 EEL = 24355.7874 VDWAALS = 51959.8434 EELEC = -484735.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 160608.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318192.9525 EKtot = 77910.3067 EPtot = -396103.2593 BOND = 1347.5983 ANGLE = 3742.7245 DIHED = 5363.7269 1-4 NB = 1774.3745 1-4 EEL = 24434.8128 VDWAALS = 52274.1750 EELEC = -485040.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 160609.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318194.7203 EKtot = 78249.9892 EPtot = -396444.7095 BOND = 1453.1024 ANGLE = 3646.1079 DIHED = 5372.1380 1-4 NB = 1800.1023 1-4 EEL = 24383.6262 VDWAALS = 52440.1791 EELEC = -485539.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 160610.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318195.7473 EKtot = 77876.2624 EPtot = -396072.0097 BOND = 1420.0540 ANGLE = 3700.5730 DIHED = 5393.3450 1-4 NB = 1791.9376 1-4 EEL = 24345.1927 VDWAALS = 52551.5336 EELEC = -485274.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 160611.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318195.5162 EKtot = 77798.5330 EPtot = -395994.0492 BOND = 1399.1444 ANGLE = 3642.5079 DIHED = 5426.2794 1-4 NB = 1781.5431 1-4 EEL = 24414.2021 VDWAALS = 52449.2994 EELEC = -485107.0256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 160612.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318197.1831 EKtot = 78245.1739 EPtot = -396442.3570 BOND = 1331.1252 ANGLE = 3758.3926 DIHED = 5420.4914 1-4 NB = 1802.2751 1-4 EEL = 24364.5983 VDWAALS = 52052.6211 EELEC = -485171.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9629E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 160613.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318197.3341 EKtot = 78012.6777 EPtot = -396210.0118 BOND = 1399.0396 ANGLE = 3725.6405 DIHED = 5412.8345 1-4 NB = 1767.5993 1-4 EEL = 24417.7548 VDWAALS = 52967.5078 EELEC = -485900.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 160614.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318195.7852 EKtot = 77899.9285 EPtot = -396095.7137 BOND = 1390.9409 ANGLE = 3743.4155 DIHED = 5389.3273 1-4 NB = 1812.8968 1-4 EEL = 24406.3552 VDWAALS = 52144.0816 EELEC = -484982.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 160615.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318196.3328 EKtot = 77922.9344 EPtot = -396119.2672 BOND = 1385.1903 ANGLE = 3625.6377 DIHED = 5438.3040 1-4 NB = 1774.3347 1-4 EEL = 24366.3079 VDWAALS = 52093.1837 EELEC = -484802.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 160616.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318195.4688 EKtot = 78225.8714 EPtot = -396421.3402 BOND = 1394.6292 ANGLE = 3634.3977 DIHED = 5420.2585 1-4 NB = 1792.4561 1-4 EEL = 24415.8596 VDWAALS = 52301.5408 EELEC = -485380.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 160617.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318194.1662 EKtot = 78046.2571 EPtot = -396240.4233 BOND = 1417.7836 ANGLE = 3661.0711 DIHED = 5430.7162 1-4 NB = 1783.7155 1-4 EEL = 24431.0521 VDWAALS = 52623.3698 EELEC = -485588.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 160618.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318195.4906 EKtot = 77788.4404 EPtot = -395983.9310 BOND = 1326.3534 ANGLE = 3739.4395 DIHED = 5388.0966 1-4 NB = 1812.6941 1-4 EEL = 24388.5155 VDWAALS = 52294.9301 EELEC = -484933.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 160619.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318197.6697 EKtot = 78165.0778 EPtot = -396362.7475 BOND = 1374.8906 ANGLE = 3620.4342 DIHED = 5346.2944 1-4 NB = 1797.8434 1-4 EEL = 24467.1105 VDWAALS = 52412.3428 EELEC = -485381.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 160620.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318196.3334 EKtot = 77940.1150 EPtot = -396136.4484 BOND = 1409.8958 ANGLE = 3717.7585 DIHED = 5415.3665 1-4 NB = 1824.0482 1-4 EEL = 24368.5740 VDWAALS = 52974.2416 EELEC = -485846.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9770E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 160621.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.3850 EKtot = 78184.9101 EPtot = -396381.2951 BOND = 1431.6627 ANGLE = 3721.4246 DIHED = 5387.4832 1-4 NB = 1752.1940 1-4 EEL = 24413.0331 VDWAALS = 52108.5378 EELEC = -485195.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 160622.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318196.3356 EKtot = 78030.0193 EPtot = -396226.3549 BOND = 1407.9880 ANGLE = 3710.3788 DIHED = 5382.2148 1-4 NB = 1810.9144 1-4 EEL = 24430.0855 VDWAALS = 52152.3044 EELEC = -485120.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 160623.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318196.0374 EKtot = 78287.3357 EPtot = -396483.3731 BOND = 1401.3750 ANGLE = 3651.6439 DIHED = 5381.7034 1-4 NB = 1776.1516 1-4 EEL = 24398.5182 VDWAALS = 52191.8624 EELEC = -485284.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 160624.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318197.0653 EKtot = 78195.0695 EPtot = -396392.1347 BOND = 1416.6242 ANGLE = 3668.3403 DIHED = 5382.6342 1-4 NB = 1797.4371 1-4 EEL = 24358.4145 VDWAALS = 52642.8098 EELEC = -485658.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 160625.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318197.1581 EKtot = 78318.3637 EPtot = -396515.5218 BOND = 1412.0838 ANGLE = 3736.1465 DIHED = 5357.8221 1-4 NB = 1792.4053 1-4 EEL = 24392.8381 VDWAALS = 51817.3262 EELEC = -485024.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 160626.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318197.6198 EKtot = 78460.7799 EPtot = -396658.3997 BOND = 1385.6348 ANGLE = 3721.6675 DIHED = 5418.2150 1-4 NB = 1803.0530 1-4 EEL = 24385.6088 VDWAALS = 52754.3235 EELEC = -486126.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 160627.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318196.4661 EKtot = 78345.7146 EPtot = -396542.1807 BOND = 1421.5654 ANGLE = 3742.6048 DIHED = 5407.8422 1-4 NB = 1757.4418 1-4 EEL = 24360.0885 VDWAALS = 53214.9108 EELEC = -486446.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 160628.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318196.7167 EKtot = 77884.1636 EPtot = -396080.8803 BOND = 1351.7735 ANGLE = 3697.9802 DIHED = 5388.7357 1-4 NB = 1803.4393 1-4 EEL = 24360.6064 VDWAALS = 52444.3661 EELEC = -485127.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5268E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 160629.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318196.4583 EKtot = 78199.0939 EPtot = -396395.5523 BOND = 1382.7178 ANGLE = 3655.5909 DIHED = 5381.9698 1-4 NB = 1749.9854 1-4 EEL = 24337.2321 VDWAALS = 52553.8980 EELEC = -485456.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 160630.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318197.4982 EKtot = 78218.5985 EPtot = -396416.0967 BOND = 1369.2972 ANGLE = 3613.4312 DIHED = 5394.6087 1-4 NB = 1767.0600 1-4 EEL = 24391.1691 VDWAALS = 52931.9326 EELEC = -485883.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 160631.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.6029 EKtot = 78052.5698 EPtot = -396248.1728 BOND = 1391.2680 ANGLE = 3739.5551 DIHED = 5361.9503 1-4 NB = 1778.4701 1-4 EEL = 24400.0154 VDWAALS = 52652.7722 EELEC = -485572.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 160632.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318195.6798 EKtot = 78019.5324 EPtot = -396215.2122 BOND = 1379.1548 ANGLE = 3717.2177 DIHED = 5401.2629 1-4 NB = 1779.7534 1-4 EEL = 24309.5696 VDWAALS = 52535.2838 EELEC = -485337.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 160633.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318195.9405 EKtot = 78313.7097 EPtot = -396509.6502 BOND = 1345.4820 ANGLE = 3698.1841 DIHED = 5373.4964 1-4 NB = 1797.8440 1-4 EEL = 24345.6200 VDWAALS = 52675.3809 EELEC = -485745.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 160634.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318195.3923 EKtot = 78106.2150 EPtot = -396301.6072 BOND = 1405.5684 ANGLE = 3634.3600 DIHED = 5431.4968 1-4 NB = 1763.2273 1-4 EEL = 24340.7785 VDWAALS = 52409.5927 EELEC = -485286.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 160635.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318195.0027 EKtot = 78406.3615 EPtot = -396601.3642 BOND = 1382.4076 ANGLE = 3672.1351 DIHED = 5404.2123 1-4 NB = 1784.5024 1-4 EEL = 24389.6145 VDWAALS = 52049.1947 EELEC = -485283.4309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 160636.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318194.9915 EKtot = 78178.0932 EPtot = -396373.0847 BOND = 1354.6540 ANGLE = 3708.3861 DIHED = 5377.0221 1-4 NB = 1780.0429 1-4 EEL = 24383.3215 VDWAALS = 52349.1513 EELEC = -485325.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 160637.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318195.8820 EKtot = 78048.4469 EPtot = -396244.3289 BOND = 1379.3394 ANGLE = 3642.2928 DIHED = 5405.4226 1-4 NB = 1779.8930 1-4 EEL = 24401.6618 VDWAALS = 52405.4412 EELEC = -485258.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 160638.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318196.7633 EKtot = 78223.4300 EPtot = -396420.1933 BOND = 1412.7173 ANGLE = 3621.9559 DIHED = 5360.8075 1-4 NB = 1786.1617 1-4 EEL = 24390.4748 VDWAALS = 52249.0489 EELEC = -485241.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 160639.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318194.8721 EKtot = 77928.8728 EPtot = -396123.7449 BOND = 1360.5914 ANGLE = 3651.2677 DIHED = 5367.8521 1-4 NB = 1803.3747 1-4 EEL = 24482.4006 VDWAALS = 52518.8616 EELEC = -485308.0930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 160640.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318195.6084 EKtot = 78027.1653 EPtot = -396222.7737 BOND = 1414.1482 ANGLE = 3604.8029 DIHED = 5391.8558 1-4 NB = 1759.2406 1-4 EEL = 24346.4931 VDWAALS = 52313.2353 EELEC = -485052.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 160641.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318194.6641 EKtot = 77905.7729 EPtot = -396100.4370 BOND = 1372.2964 ANGLE = 3625.3202 DIHED = 5377.6442 1-4 NB = 1796.2168 1-4 EEL = 24346.8750 VDWAALS = 52660.1089 EELEC = -485278.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 160642.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318192.7935 EKtot = 78031.5937 EPtot = -396224.3872 BOND = 1357.5091 ANGLE = 3705.9595 DIHED = 5407.6158 1-4 NB = 1763.5338 1-4 EEL = 24407.6907 VDWAALS = 52077.1653 EELEC = -484943.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 160643.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318196.4794 EKtot = 78321.6658 EPtot = -396518.1452 BOND = 1348.5635 ANGLE = 3656.1298 DIHED = 5454.0839 1-4 NB = 1799.8658 1-4 EEL = 24394.0371 VDWAALS = 52407.4697 EELEC = -485578.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 160644.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318194.9535 EKtot = 77952.0604 EPtot = -396147.0139 BOND = 1409.8484 ANGLE = 3615.1399 DIHED = 5433.3139 1-4 NB = 1800.6910 1-4 EEL = 24423.8558 VDWAALS = 52234.3703 EELEC = -485064.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 160645.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318194.4301 EKtot = 77805.8675 EPtot = -396000.2976 BOND = 1386.7931 ANGLE = 3660.3696 DIHED = 5412.0216 1-4 NB = 1785.2005 1-4 EEL = 24386.5612 VDWAALS = 52524.9901 EELEC = -485156.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 160646.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318196.9923 EKtot = 78302.4791 EPtot = -396499.4713 BOND = 1365.4201 ANGLE = 3675.2754 DIHED = 5421.5197 1-4 NB = 1783.4093 1-4 EEL = 24318.6139 VDWAALS = 52618.7302 EELEC = -485682.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 160647.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.2266 EKtot = 78139.5073 EPtot = -396334.7339 BOND = 1337.8016 ANGLE = 3663.1372 DIHED = 5431.8023 1-4 NB = 1795.9044 1-4 EEL = 24434.4181 VDWAALS = 52469.7549 EELEC = -485467.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7300E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 160648.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.3737 EKtot = 78138.4412 EPtot = -396333.8149 BOND = 1383.8362 ANGLE = 3728.1929 DIHED = 5369.0891 1-4 NB = 1781.3420 1-4 EEL = 24389.5890 VDWAALS = 52276.6377 EELEC = -485262.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5716E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 160649.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318194.2655 EKtot = 77939.2021 EPtot = -396133.4676 BOND = 1381.9531 ANGLE = 3767.6569 DIHED = 5370.0737 1-4 NB = 1751.0437 1-4 EEL = 24382.5758 VDWAALS = 51938.5482 EELEC = -484725.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 160650.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318193.7767 EKtot = 77822.4957 EPtot = -396016.2724 BOND = 1402.1821 ANGLE = 3716.3879 DIHED = 5387.2171 1-4 NB = 1787.3009 1-4 EEL = 24398.1326 VDWAALS = 52167.0092 EELEC = -484874.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 160651.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318196.5241 EKtot = 77947.7942 EPtot = -396144.3183 BOND = 1342.8339 ANGLE = 3674.0830 DIHED = 5387.3047 1-4 NB = 1803.0697 1-4 EEL = 24382.9999 VDWAALS = 52786.0642 EELEC = -485520.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 160652.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.5000 EKtot = 78043.3522 EPtot = -396237.8522 BOND = 1390.3775 ANGLE = 3789.3786 DIHED = 5393.6173 1-4 NB = 1790.4075 1-4 EEL = 24393.1203 VDWAALS = 52530.3126 EELEC = -485525.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 160653.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318197.2610 EKtot = 78531.1976 EPtot = -396728.4585 BOND = 1329.7719 ANGLE = 3696.6205 DIHED = 5404.1797 1-4 NB = 1803.9478 1-4 EEL = 24428.9333 VDWAALS = 52458.8821 EELEC = -485850.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 160654.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.1663 EKtot = 77942.8333 EPtot = -396138.9996 BOND = 1374.9977 ANGLE = 3662.7135 DIHED = 5376.1563 1-4 NB = 1815.0259 1-4 EEL = 24469.9430 VDWAALS = 52284.3574 EELEC = -485122.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 160655.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318196.9709 EKtot = 78337.2761 EPtot = -396534.2469 BOND = 1385.8939 ANGLE = 3783.7918 DIHED = 5401.5803 1-4 NB = 1810.0324 1-4 EEL = 24487.1101 VDWAALS = 52348.8090 EELEC = -485751.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 160656.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318194.7447 EKtot = 78171.6051 EPtot = -396366.3498 BOND = 1416.6981 ANGLE = 3705.2351 DIHED = 5419.7843 1-4 NB = 1791.0209 1-4 EEL = 24438.1604 VDWAALS = 52846.8526 EELEC = -485984.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 160657.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318195.6868 EKtot = 78252.1977 EPtot = -396447.8845 BOND = 1367.5454 ANGLE = 3764.6139 DIHED = 5399.7320 1-4 NB = 1809.0095 1-4 EEL = 24450.4585 VDWAALS = 52247.1903 EELEC = -485486.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 160658.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318195.8348 EKtot = 78293.2343 EPtot = -396489.0692 BOND = 1400.5609 ANGLE = 3647.7946 DIHED = 5398.4386 1-4 NB = 1791.3076 1-4 EEL = 24410.4382 VDWAALS = 52819.9136 EELEC = -485957.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 160659.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318196.9798 EKtot = 78304.0752 EPtot = -396501.0550 BOND = 1493.7707 ANGLE = 3605.7115 DIHED = 5408.2582 1-4 NB = 1806.9568 1-4 EEL = 24404.9903 VDWAALS = 52079.8331 EELEC = -485300.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3356E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 160660.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318195.2089 EKtot = 78080.2408 EPtot = -396275.4497 BOND = 1408.9248 ANGLE = 3730.1553 DIHED = 5367.2538 1-4 NB = 1810.5067 1-4 EEL = 24368.5111 VDWAALS = 52630.9252 EELEC = -485591.7266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 160661.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318195.3914 EKtot = 78340.1559 EPtot = -396535.5474 BOND = 1408.4297 ANGLE = 3779.7755 DIHED = 5383.0601 1-4 NB = 1792.7723 1-4 EEL = 24378.5034 VDWAALS = 53236.6713 EELEC = -486514.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 160662.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318196.7014 EKtot = 78154.6901 EPtot = -396351.3915 BOND = 1375.3881 ANGLE = 3747.4861 DIHED = 5397.9513 1-4 NB = 1806.0119 1-4 EEL = 24422.5635 VDWAALS = 52042.2394 EELEC = -485143.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 160663.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.6599 EKtot = 77977.6793 EPtot = -396173.3392 BOND = 1419.7284 ANGLE = 3714.7588 DIHED = 5378.3629 1-4 NB = 1772.3150 1-4 EEL = 24376.9915 VDWAALS = 52743.8876 EELEC = -485579.3835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 160664.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318195.6569 EKtot = 78073.8093 EPtot = -396269.4662 BOND = 1428.8433 ANGLE = 3730.4610 DIHED = 5400.4614 1-4 NB = 1807.5822 1-4 EEL = 24416.0812 VDWAALS = 52839.0722 EELEC = -485891.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 160665.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318196.1906 EKtot = 78000.6879 EPtot = -396196.8785 BOND = 1412.2123 ANGLE = 3793.7811 DIHED = 5395.8349 1-4 NB = 1800.1441 1-4 EEL = 24464.4148 VDWAALS = 52539.7038 EELEC = -485602.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 160666.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318197.1012 EKtot = 78272.9830 EPtot = -396470.0842 BOND = 1336.9187 ANGLE = 3706.2225 DIHED = 5415.5103 1-4 NB = 1797.0835 1-4 EEL = 24457.1293 VDWAALS = 52618.3581 EELEC = -485801.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 160667.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318195.7597 EKtot = 78106.8641 EPtot = -396302.6238 BOND = 1399.3238 ANGLE = 3746.2272 DIHED = 5413.4535 1-4 NB = 1776.5972 1-4 EEL = 24395.8710 VDWAALS = 52089.9125 EELEC = -485124.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 160668.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318195.9192 EKtot = 78231.4709 EPtot = -396427.3900 BOND = 1406.6802 ANGLE = 3691.6906 DIHED = 5389.1526 1-4 NB = 1807.0960 1-4 EEL = 24487.5660 VDWAALS = 52490.0173 EELEC = -485699.5926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 160669.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.9905 EKtot = 78088.0068 EPtot = -396283.9973 BOND = 1398.8714 ANGLE = 3703.3908 DIHED = 5379.4867 1-4 NB = 1779.2586 1-4 EEL = 24411.8904 VDWAALS = 52447.3911 EELEC = -485404.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 160670.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318195.1068 EKtot = 77908.6366 EPtot = -396103.7433 BOND = 1433.4497 ANGLE = 3740.0983 DIHED = 5376.8821 1-4 NB = 1781.6618 1-4 EEL = 24412.5342 VDWAALS = 52002.1324 EELEC = -484850.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 160671.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318194.7449 EKtot = 77948.0926 EPtot = -396142.8376 BOND = 1416.8039 ANGLE = 3766.3881 DIHED = 5390.4939 1-4 NB = 1764.1740 1-4 EEL = 24334.7703 VDWAALS = 52195.2651 EELEC = -485010.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 160672.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.7931 EKtot = 77967.4554 EPtot = -396163.2485 BOND = 1402.2431 ANGLE = 3741.0437 DIHED = 5361.5998 1-4 NB = 1788.9359 1-4 EEL = 24420.8152 VDWAALS = 52122.6618 EELEC = -485000.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 160673.000 TEMP(K) = 299.01 PRESS = 0.0 Etot = -318194.1337 EKtot = 77440.4048 EPtot = -395634.5385 BOND = 1461.8865 ANGLE = 3667.0620 DIHED = 5325.6771 1-4 NB = 1806.3857 1-4 EEL = 24436.7250 VDWAALS = 52536.0093 EELEC = -484868.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 160674.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.2951 EKtot = 78210.1417 EPtot = -396405.4368 BOND = 1430.6882 ANGLE = 3697.0230 DIHED = 5356.5201 1-4 NB = 1818.8247 1-4 EEL = 24434.7964 VDWAALS = 52449.4813 EELEC = -485592.7705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 160675.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318196.4032 EKtot = 78543.7773 EPtot = -396740.1804 BOND = 1424.6875 ANGLE = 3698.7440 DIHED = 5409.3434 1-4 NB = 1760.4257 1-4 EEL = 24326.7854 VDWAALS = 51787.2293 EELEC = -485147.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 160676.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.5040 EKtot = 78098.6582 EPtot = -396294.1622 BOND = 1429.5725 ANGLE = 3711.3212 DIHED = 5364.7048 1-4 NB = 1775.6837 1-4 EEL = 24408.4677 VDWAALS = 52846.6559 EELEC = -485830.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 160677.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318195.5430 EKtot = 77918.4755 EPtot = -396114.0184 BOND = 1441.4623 ANGLE = 3774.1598 DIHED = 5360.0050 1-4 NB = 1766.3150 1-4 EEL = 24388.4173 VDWAALS = 52495.2190 EELEC = -485339.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 160678.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318197.1435 EKtot = 78151.4467 EPtot = -396348.5901 BOND = 1466.4844 ANGLE = 3713.1070 DIHED = 5397.2782 1-4 NB = 1757.7076 1-4 EEL = 24401.6122 VDWAALS = 53058.2798 EELEC = -486143.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 160679.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318196.2107 EKtot = 78346.4156 EPtot = -396542.6263 BOND = 1404.9866 ANGLE = 3728.6932 DIHED = 5350.5267 1-4 NB = 1767.1387 1-4 EEL = 24430.7199 VDWAALS = 51907.9814 EELEC = -485132.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 160680.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318194.7905 EKtot = 78214.7260 EPtot = -396409.5165 BOND = 1418.0842 ANGLE = 3679.0466 DIHED = 5365.4321 1-4 NB = 1778.0057 1-4 EEL = 24339.8686 VDWAALS = 52731.4769 EELEC = -485721.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 160681.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318196.1564 EKtot = 77943.2346 EPtot = -396139.3909 BOND = 1352.0318 ANGLE = 3729.1000 DIHED = 5405.1178 1-4 NB = 1809.9360 1-4 EEL = 24461.3062 VDWAALS = 52066.3699 EELEC = -484963.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 160682.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318196.3458 EKtot = 77832.6113 EPtot = -396028.9571 BOND = 1418.0621 ANGLE = 3722.4538 DIHED = 5393.9711 1-4 NB = 1781.0229 1-4 EEL = 24436.2810 VDWAALS = 52646.2122 EELEC = -485426.9602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 160683.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318195.0173 EKtot = 78037.5540 EPtot = -396232.5713 BOND = 1456.6864 ANGLE = 3748.3706 DIHED = 5381.3549 1-4 NB = 1770.2059 1-4 EEL = 24409.4881 VDWAALS = 52746.1896 EELEC = -485744.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3674E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 160684.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318196.4515 EKtot = 78265.6650 EPtot = -396462.1165 BOND = 1379.4283 ANGLE = 3738.2172 DIHED = 5437.5508 1-4 NB = 1818.1380 1-4 EEL = 24416.6009 VDWAALS = 52431.2010 EELEC = -485683.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 160685.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318196.5099 EKtot = 78073.8160 EPtot = -396270.3260 BOND = 1404.3249 ANGLE = 3713.2119 DIHED = 5440.8457 1-4 NB = 1780.6331 1-4 EEL = 24389.9482 VDWAALS = 53064.4658 EELEC = -486063.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 160686.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318196.6172 EKtot = 78125.1041 EPtot = -396321.7214 BOND = 1419.0390 ANGLE = 3726.4247 DIHED = 5327.9010 1-4 NB = 1789.0016 1-4 EEL = 24429.2542 VDWAALS = 52931.7243 EELEC = -485945.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 160687.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318197.4454 EKtot = 78180.3092 EPtot = -396377.7546 BOND = 1374.8545 ANGLE = 3620.8559 DIHED = 5393.3818 1-4 NB = 1802.5279 1-4 EEL = 24383.8010 VDWAALS = 52487.5355 EELEC = -485440.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 160688.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318195.9699 EKtot = 78287.1083 EPtot = -396483.0782 BOND = 1422.9760 ANGLE = 3712.8591 DIHED = 5383.0190 1-4 NB = 1805.3486 1-4 EEL = 24440.5196 VDWAALS = 52825.8566 EELEC = -486073.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 160689.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318194.4392 EKtot = 78139.6709 EPtot = -396334.1100 BOND = 1360.9236 ANGLE = 3679.2123 DIHED = 5391.5191 1-4 NB = 1794.7870 1-4 EEL = 24462.5564 VDWAALS = 52702.2375 EELEC = -485725.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 160690.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318193.8422 EKtot = 78007.1534 EPtot = -396200.9956 BOND = 1360.1517 ANGLE = 3729.6857 DIHED = 5378.4495 1-4 NB = 1802.4502 1-4 EEL = 24482.1652 VDWAALS = 52466.4999 EELEC = -485420.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 160691.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318195.5642 EKtot = 78225.4900 EPtot = -396421.0542 BOND = 1434.9901 ANGLE = 3594.9963 DIHED = 5380.6875 1-4 NB = 1790.8002 1-4 EEL = 24441.0892 VDWAALS = 52769.3662 EELEC = -485832.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 160692.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318197.4816 EKtot = 77978.9525 EPtot = -396176.4342 BOND = 1364.2132 ANGLE = 3725.2022 DIHED = 5387.2369 1-4 NB = 1750.0567 1-4 EEL = 24344.0010 VDWAALS = 52533.3561 EELEC = -485280.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 160693.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318196.0786 EKtot = 78230.6472 EPtot = -396426.7257 BOND = 1393.7617 ANGLE = 3679.7672 DIHED = 5424.1371 1-4 NB = 1784.6455 1-4 EEL = 24376.4183 VDWAALS = 51967.5091 EELEC = -485052.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 160694.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318195.1725 EKtot = 78014.9302 EPtot = -396210.1027 BOND = 1349.5173 ANGLE = 3740.5712 DIHED = 5373.7600 1-4 NB = 1756.9350 1-4 EEL = 24420.2931 VDWAALS = 52904.7427 EELEC = -485755.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 160695.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318196.2611 EKtot = 78341.7209 EPtot = -396537.9821 BOND = 1416.6000 ANGLE = 3657.4897 DIHED = 5356.4081 1-4 NB = 1797.2782 1-4 EEL = 24469.9503 VDWAALS = 52951.1764 EELEC = -486186.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 160696.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318196.9072 EKtot = 77992.4587 EPtot = -396189.3658 BOND = 1392.9860 ANGLE = 3652.7836 DIHED = 5359.4480 1-4 NB = 1770.4939 1-4 EEL = 24495.8621 VDWAALS = 51985.5044 EELEC = -484846.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 160697.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318197.3546 EKtot = 78139.0373 EPtot = -396336.3919 BOND = 1452.7277 ANGLE = 3655.9558 DIHED = 5353.4093 1-4 NB = 1818.1622 1-4 EEL = 24440.2534 VDWAALS = 52473.0155 EELEC = -485529.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 160698.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318195.9339 EKtot = 78085.3756 EPtot = -396281.3095 BOND = 1463.6669 ANGLE = 3706.8384 DIHED = 5416.6267 1-4 NB = 1770.0621 1-4 EEL = 24467.0987 VDWAALS = 52418.2164 EELEC = -485523.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 160699.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318196.7442 EKtot = 77941.2041 EPtot = -396137.9484 BOND = 1380.5810 ANGLE = 3702.8705 DIHED = 5375.8390 1-4 NB = 1816.0237 1-4 EEL = 24442.2389 VDWAALS = 53040.9657 EELEC = -485896.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9014E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 160700.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318196.7573 EKtot = 78043.9485 EPtot = -396240.7058 BOND = 1407.4350 ANGLE = 3660.0299 DIHED = 5350.9107 1-4 NB = 1810.7074 1-4 EEL = 24443.3888 VDWAALS = 52377.1146 EELEC = -485290.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 160701.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318195.5601 EKtot = 78275.3859 EPtot = -396470.9460 BOND = 1431.2378 ANGLE = 3685.3989 DIHED = 5371.1522 1-4 NB = 1777.1268 1-4 EEL = 24418.8689 VDWAALS = 52635.5494 EELEC = -485790.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 160702.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318197.5005 EKtot = 77974.9684 EPtot = -396172.4690 BOND = 1393.1598 ANGLE = 3662.2589 DIHED = 5391.2010 1-4 NB = 1785.4953 1-4 EEL = 24492.3068 VDWAALS = 52360.6109 EELEC = -485257.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 160703.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318194.5779 EKtot = 77976.1375 EPtot = -396170.7155 BOND = 1464.0033 ANGLE = 3704.1136 DIHED = 5376.0204 1-4 NB = 1756.8698 1-4 EEL = 24414.2469 VDWAALS = 52345.7086 EELEC = -485231.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 160704.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318197.3461 EKtot = 78002.1058 EPtot = -396199.4519 BOND = 1384.3147 ANGLE = 3697.2247 DIHED = 5415.3367 1-4 NB = 1803.5251 1-4 EEL = 24499.8726 VDWAALS = 52072.4633 EELEC = -485072.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 160705.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318197.1816 EKtot = 78247.3153 EPtot = -396444.4968 BOND = 1372.5783 ANGLE = 3650.3311 DIHED = 5367.8085 1-4 NB = 1796.6813 1-4 EEL = 24365.4397 VDWAALS = 52572.3280 EELEC = -485569.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 160706.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318195.1615 EKtot = 78223.2402 EPtot = -396418.4017 BOND = 1399.8856 ANGLE = 3586.3356 DIHED = 5385.9109 1-4 NB = 1778.4549 1-4 EEL = 24464.5991 VDWAALS = 52430.4579 EELEC = -485464.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 160707.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318195.9902 EKtot = 78146.3514 EPtot = -396342.3416 BOND = 1403.3736 ANGLE = 3610.1794 DIHED = 5391.7843 1-4 NB = 1785.6130 1-4 EEL = 24401.1840 VDWAALS = 52211.9125 EELEC = -485146.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 160708.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318195.5405 EKtot = 78176.1385 EPtot = -396371.6790 BOND = 1407.9697 ANGLE = 3601.0771 DIHED = 5381.8977 1-4 NB = 1786.6899 1-4 EEL = 24432.1447 VDWAALS = 52586.2023 EELEC = -485567.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 160709.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318196.0828 EKtot = 78318.3983 EPtot = -396514.4811 BOND = 1346.7009 ANGLE = 3735.5448 DIHED = 5371.0384 1-4 NB = 1779.2336 1-4 EEL = 24394.1875 VDWAALS = 52241.9839 EELEC = -485383.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 160710.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318195.7549 EKtot = 77955.3011 EPtot = -396151.0559 BOND = 1448.0286 ANGLE = 3662.9484 DIHED = 5395.6427 1-4 NB = 1800.4864 1-4 EEL = 24427.1538 VDWAALS = 52187.2710 EELEC = -485072.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 160711.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.6608 EKtot = 78043.0505 EPtot = -396239.7114 BOND = 1429.8250 ANGLE = 3706.1873 DIHED = 5416.1024 1-4 NB = 1783.4344 1-4 EEL = 24378.0394 VDWAALS = 52648.1879 EELEC = -485601.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 160712.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318195.3838 EKtot = 77852.9874 EPtot = -396048.3712 BOND = 1317.5263 ANGLE = 3726.2128 DIHED = 5357.7519 1-4 NB = 1772.6272 1-4 EEL = 24464.5866 VDWAALS = 52987.0253 EELEC = -485674.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 160713.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.2781 EKtot = 78090.8911 EPtot = -396286.1692 BOND = 1379.9930 ANGLE = 3657.0460 DIHED = 5372.0150 1-4 NB = 1768.2581 1-4 EEL = 24397.3585 VDWAALS = 51961.2634 EELEC = -484822.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 160714.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318195.7340 EKtot = 78028.1321 EPtot = -396223.8662 BOND = 1327.8450 ANGLE = 3632.4895 DIHED = 5395.4946 1-4 NB = 1815.3648 1-4 EEL = 24522.1787 VDWAALS = 52459.2670 EELEC = -485376.5057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 160715.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318195.9033 EKtot = 78110.0930 EPtot = -396305.9963 BOND = 1393.7372 ANGLE = 3672.9105 DIHED = 5417.2695 1-4 NB = 1789.6069 1-4 EEL = 24424.9344 VDWAALS = 52860.6090 EELEC = -485865.0639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 160716.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318196.3861 EKtot = 77993.1622 EPtot = -396189.5483 BOND = 1393.2893 ANGLE = 3785.0820 DIHED = 5408.1616 1-4 NB = 1776.6485 1-4 EEL = 24373.9406 VDWAALS = 52788.9971 EELEC = -485715.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 160717.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318195.3147 EKtot = 78006.9691 EPtot = -396202.2838 BOND = 1375.8089 ANGLE = 3688.7015 DIHED = 5418.4084 1-4 NB = 1814.4165 1-4 EEL = 24398.0907 VDWAALS = 52490.0276 EELEC = -485387.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 160718.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318196.7876 EKtot = 78158.1081 EPtot = -396354.8957 BOND = 1438.8415 ANGLE = 3667.7372 DIHED = 5381.7979 1-4 NB = 1778.6943 1-4 EEL = 24453.3545 VDWAALS = 51993.2257 EELEC = -485068.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 160719.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318195.9625 EKtot = 78130.2847 EPtot = -396326.2472 BOND = 1434.0753 ANGLE = 3688.9759 DIHED = 5347.3156 1-4 NB = 1777.0744 1-4 EEL = 24390.6397 VDWAALS = 52220.1506 EELEC = -485184.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 160720.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.9224 EKtot = 78189.3314 EPtot = -396385.2538 BOND = 1398.0916 ANGLE = 3718.2312 DIHED = 5350.4080 1-4 NB = 1809.4529 1-4 EEL = 24482.6090 VDWAALS = 52307.0535 EELEC = -485451.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 160721.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318194.2496 EKtot = 77917.4983 EPtot = -396111.7479 BOND = 1422.5024 ANGLE = 3721.5713 DIHED = 5375.8312 1-4 NB = 1803.2727 1-4 EEL = 24419.5118 VDWAALS = 51998.4440 EELEC = -484852.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 160722.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318194.8607 EKtot = 77853.9512 EPtot = -396048.8118 BOND = 1375.2833 ANGLE = 3704.2361 DIHED = 5387.2511 1-4 NB = 1778.1316 1-4 EEL = 24396.7236 VDWAALS = 51835.5752 EELEC = -484526.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 160723.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318195.8045 EKtot = 77797.2108 EPtot = -395993.0153 BOND = 1376.3308 ANGLE = 3771.5816 DIHED = 5359.0496 1-4 NB = 1821.9163 1-4 EEL = 24433.2746 VDWAALS = 51901.5151 EELEC = -484656.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 160724.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318195.8724 EKtot = 78143.9615 EPtot = -396339.8340 BOND = 1374.3090 ANGLE = 3740.2968 DIHED = 5417.5954 1-4 NB = 1796.5745 1-4 EEL = 24503.6269 VDWAALS = 52862.3864 EELEC = -486034.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 160725.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.3885 EKtot = 78142.0039 EPtot = -396337.3924 BOND = 1377.8359 ANGLE = 3659.8441 DIHED = 5365.4634 1-4 NB = 1799.0277 1-4 EEL = 24456.1230 VDWAALS = 52370.3337 EELEC = -485366.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 160726.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318196.3943 EKtot = 78163.5797 EPtot = -396359.9740 BOND = 1377.6969 ANGLE = 3717.1589 DIHED = 5367.5048 1-4 NB = 1813.1991 1-4 EEL = 24507.5181 VDWAALS = 52618.1780 EELEC = -485761.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 160727.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318198.1851 EKtot = 78518.8366 EPtot = -396717.0217 BOND = 1376.0823 ANGLE = 3702.8952 DIHED = 5395.0218 1-4 NB = 1800.4430 1-4 EEL = 24432.5450 VDWAALS = 53031.0709 EELEC = -486455.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 160728.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318194.6878 EKtot = 78154.5854 EPtot = -396349.2732 BOND = 1362.4101 ANGLE = 3705.5067 DIHED = 5368.7550 1-4 NB = 1787.3323 1-4 EEL = 24468.5747 VDWAALS = 52433.2601 EELEC = -485475.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 160729.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318194.5777 EKtot = 77968.7626 EPtot = -396163.3402 BOND = 1388.0314 ANGLE = 3732.3681 DIHED = 5374.3043 1-4 NB = 1781.6681 1-4 EEL = 24412.7884 VDWAALS = 51934.0420 EELEC = -484786.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 160730.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318196.0500 EKtot = 78097.3735 EPtot = -396293.4234 BOND = 1355.2872 ANGLE = 3760.2673 DIHED = 5379.8120 1-4 NB = 1766.6343 1-4 EEL = 24402.3725 VDWAALS = 52287.0030 EELEC = -485244.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 160731.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318196.2533 EKtot = 78274.1826 EPtot = -396470.4359 BOND = 1392.1011 ANGLE = 3703.9154 DIHED = 5368.0980 1-4 NB = 1802.8106 1-4 EEL = 24476.2315 VDWAALS = 52481.9436 EELEC = -485695.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 160732.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318194.9560 EKtot = 77841.2852 EPtot = -396036.2412 BOND = 1414.3906 ANGLE = 3746.0426 DIHED = 5393.0294 1-4 NB = 1774.1330 1-4 EEL = 24452.2182 VDWAALS = 52310.3601 EELEC = -485126.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 160733.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318194.3325 EKtot = 78143.4893 EPtot = -396337.8219 BOND = 1391.8375 ANGLE = 3668.6765 DIHED = 5346.9833 1-4 NB = 1806.2387 1-4 EEL = 24444.4480 VDWAALS = 53183.0240 EELEC = -486179.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 160734.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318194.1485 EKtot = 78139.2306 EPtot = -396333.3791 BOND = 1456.4804 ANGLE = 3709.2846 DIHED = 5356.3536 1-4 NB = 1761.1082 1-4 EEL = 24408.6322 VDWAALS = 52838.8903 EELEC = -485864.1285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 160735.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.4206 EKtot = 78210.0345 EPtot = -396405.4552 BOND = 1411.4782 ANGLE = 3740.9702 DIHED = 5414.4972 1-4 NB = 1791.4726 1-4 EEL = 24464.8578 VDWAALS = 52353.6833 EELEC = -485582.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 160736.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318195.9221 EKtot = 78120.7287 EPtot = -396316.6507 BOND = 1388.6751 ANGLE = 3765.6952 DIHED = 5366.2447 1-4 NB = 1786.9810 1-4 EEL = 24407.7417 VDWAALS = 52422.1078 EELEC = -485454.0962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 160737.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318195.6909 EKtot = 78265.8513 EPtot = -396461.5422 BOND = 1389.3160 ANGLE = 3687.7775 DIHED = 5395.8208 1-4 NB = 1764.5385 1-4 EEL = 24439.1778 VDWAALS = 52070.0178 EELEC = -485208.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 160738.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318195.7706 EKtot = 77908.1333 EPtot = -396103.9040 BOND = 1411.3283 ANGLE = 3709.2467 DIHED = 5394.8573 1-4 NB = 1794.1540 1-4 EEL = 24408.0191 VDWAALS = 51459.6769 EELEC = -484281.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 160739.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318195.2717 EKtot = 77970.1792 EPtot = -396165.4509 BOND = 1434.7535 ANGLE = 3663.9012 DIHED = 5406.0793 1-4 NB = 1787.0454 1-4 EEL = 24407.8274 VDWAALS = 52202.7357 EELEC = -485067.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 160740.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318194.7297 EKtot = 77906.9675 EPtot = -396101.6972 BOND = 1396.5005 ANGLE = 3669.9161 DIHED = 5398.5112 1-4 NB = 1799.3842 1-4 EEL = 24426.2417 VDWAALS = 52259.2673 EELEC = -485051.5182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 160741.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.6611 EKtot = 78104.0473 EPtot = -396299.7084 BOND = 1331.1234 ANGLE = 3654.3333 DIHED = 5400.8306 1-4 NB = 1796.2480 1-4 EEL = 24483.2221 VDWAALS = 51821.8533 EELEC = -484787.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 160742.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318195.6901 EKtot = 78060.9857 EPtot = -396256.6759 BOND = 1319.4730 ANGLE = 3761.9271 DIHED = 5414.7359 1-4 NB = 1800.4446 1-4 EEL = 24470.6206 VDWAALS = 52250.9104 EELEC = -485274.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 160743.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.4684 EKtot = 78009.5898 EPtot = -396205.0583 BOND = 1396.7467 ANGLE = 3740.9920 DIHED = 5410.5521 1-4 NB = 1775.2081 1-4 EEL = 24378.9532 VDWAALS = 52158.5841 EELEC = -485066.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 160744.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318195.8561 EKtot = 77946.6852 EPtot = -396142.5413 BOND = 1413.5476 ANGLE = 3657.6451 DIHED = 5425.5025 1-4 NB = 1817.8195 1-4 EEL = 24455.4525 VDWAALS = 52762.3339 EELEC = -485674.8424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 160745.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318196.5021 EKtot = 78325.5198 EPtot = -396522.0219 BOND = 1414.8780 ANGLE = 3687.5543 DIHED = 5401.9638 1-4 NB = 1791.3991 1-4 EEL = 24438.7138 VDWAALS = 52556.3635 EELEC = -485812.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 160746.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318196.0291 EKtot = 78240.4622 EPtot = -396436.4913 BOND = 1375.6360 ANGLE = 3693.2914 DIHED = 5461.2315 1-4 NB = 1794.8030 1-4 EEL = 24389.6912 VDWAALS = 52519.9240 EELEC = -485671.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 160747.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318195.0437 EKtot = 78206.4271 EPtot = -396401.4708 BOND = 1417.4778 ANGLE = 3771.2163 DIHED = 5444.4009 1-4 NB = 1806.9609 1-4 EEL = 24406.5756 VDWAALS = 51954.3485 EELEC = -485202.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 160748.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318194.5071 EKtot = 78277.1236 EPtot = -396471.6307 BOND = 1364.5335 ANGLE = 3725.9596 DIHED = 5406.6434 1-4 NB = 1803.5121 1-4 EEL = 24517.4589 VDWAALS = 52674.0806 EELEC = -485963.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 160749.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318195.8087 EKtot = 78202.2311 EPtot = -396398.0398 BOND = 1393.0538 ANGLE = 3723.9238 DIHED = 5424.1166 1-4 NB = 1773.4935 1-4 EEL = 24477.6136 VDWAALS = 52542.4211 EELEC = -485732.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 160750.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318196.3419 EKtot = 77800.5974 EPtot = -395996.9392 BOND = 1389.6948 ANGLE = 3735.9832 DIHED = 5388.2489 1-4 NB = 1803.2282 1-4 EEL = 24427.0656 VDWAALS = 53233.0095 EELEC = -485974.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 160751.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.1963 EKtot = 78008.1026 EPtot = -396203.2990 BOND = 1437.3572 ANGLE = 3722.7227 DIHED = 5435.2942 1-4 NB = 1783.6750 1-4 EEL = 24390.0162 VDWAALS = 52477.4014 EELEC = -485449.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 160752.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318196.7850 EKtot = 77833.8551 EPtot = -396030.6401 BOND = 1433.9075 ANGLE = 3673.1018 DIHED = 5374.9949 1-4 NB = 1807.3953 1-4 EEL = 24443.1292 VDWAALS = 52406.4417 EELEC = -485169.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 160753.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318196.2660 EKtot = 78130.9563 EPtot = -396327.2224 BOND = 1420.2547 ANGLE = 3652.8952 DIHED = 5414.2632 1-4 NB = 1810.6062 1-4 EEL = 24455.2799 VDWAALS = 52048.2340 EELEC = -485128.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 160754.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318196.3010 EKtot = 78082.6228 EPtot = -396278.9238 BOND = 1367.5003 ANGLE = 3715.5014 DIHED = 5424.1311 1-4 NB = 1772.1627 1-4 EEL = 24339.2464 VDWAALS = 52798.4561 EELEC = -485695.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 160755.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318194.2964 EKtot = 77956.6842 EPtot = -396150.9806 BOND = 1414.8031 ANGLE = 3712.7840 DIHED = 5394.6627 1-4 NB = 1793.7943 1-4 EEL = 24409.5322 VDWAALS = 52891.2650 EELEC = -485767.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 160756.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.3647 EKtot = 77946.8466 EPtot = -396141.2113 BOND = 1384.8542 ANGLE = 3723.8739 DIHED = 5413.3529 1-4 NB = 1789.6804 1-4 EEL = 24446.2853 VDWAALS = 52536.5395 EELEC = -485435.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 160757.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318195.9832 EKtot = 78077.2668 EPtot = -396273.2500 BOND = 1386.6229 ANGLE = 3671.6586 DIHED = 5443.6540 1-4 NB = 1776.0339 1-4 EEL = 24401.6277 VDWAALS = 52945.5334 EELEC = -485898.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 160758.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318195.7246 EKtot = 77995.5420 EPtot = -396191.2666 BOND = 1426.9072 ANGLE = 3690.4278 DIHED = 5385.2863 1-4 NB = 1787.7080 1-4 EEL = 24377.7568 VDWAALS = 52200.4709 EELEC = -485059.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 160759.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318195.2328 EKtot = 78150.5133 EPtot = -396345.7461 BOND = 1384.4043 ANGLE = 3653.1109 DIHED = 5382.9573 1-4 NB = 1792.9643 1-4 EEL = 24415.7321 VDWAALS = 52995.9753 EELEC = -485970.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 160760.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318194.8354 EKtot = 78214.7633 EPtot = -396409.5988 BOND = 1481.3780 ANGLE = 3719.7844 DIHED = 5386.2352 1-4 NB = 1784.1563 1-4 EEL = 24351.8300 VDWAALS = 52014.2690 EELEC = -485147.2516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 160761.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.8122 EKtot = 78040.3154 EPtot = -396235.1277 BOND = 1392.2631 ANGLE = 3730.0950 DIHED = 5411.0876 1-4 NB = 1806.0426 1-4 EEL = 24452.2448 VDWAALS = 52520.2209 EELEC = -485547.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 160762.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318195.6982 EKtot = 78204.0467 EPtot = -396399.7448 BOND = 1402.6978 ANGLE = 3689.1257 DIHED = 5376.1969 1-4 NB = 1805.7919 1-4 EEL = 24448.3665 VDWAALS = 52701.7232 EELEC = -485823.6468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 160763.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.5997 EKtot = 78068.6407 EPtot = -396264.2404 BOND = 1386.9667 ANGLE = 3682.1803 DIHED = 5390.2209 1-4 NB = 1809.1560 1-4 EEL = 24441.7965 VDWAALS = 52485.3012 EELEC = -485459.8620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 160764.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318194.0392 EKtot = 77903.2294 EPtot = -396097.2686 BOND = 1372.5309 ANGLE = 3740.8155 DIHED = 5381.9179 1-4 NB = 1808.6601 1-4 EEL = 24487.9046 VDWAALS = 52233.3486 EELEC = -485122.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 160765.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318195.5057 EKtot = 78022.9738 EPtot = -396218.4795 BOND = 1455.4134 ANGLE = 3677.2405 DIHED = 5419.9873 1-4 NB = 1750.0296 1-4 EEL = 24347.2602 VDWAALS = 52404.6687 EELEC = -485273.0792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 160766.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318195.5036 EKtot = 78107.4270 EPtot = -396302.9306 BOND = 1433.2754 ANGLE = 3708.0640 DIHED = 5432.3433 1-4 NB = 1746.3882 1-4 EEL = 24356.1795 VDWAALS = 52567.6227 EELEC = -485546.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 160767.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318195.3027 EKtot = 78082.7225 EPtot = -396278.0252 BOND = 1376.1544 ANGLE = 3715.2485 DIHED = 5414.2060 1-4 NB = 1798.2992 1-4 EEL = 24356.6812 VDWAALS = 52345.9264 EELEC = -485284.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 160768.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318195.0434 EKtot = 78062.8349 EPtot = -396257.8782 BOND = 1399.9357 ANGLE = 3727.7915 DIHED = 5445.1867 1-4 NB = 1818.2104 1-4 EEL = 24444.6575 VDWAALS = 52445.5245 EELEC = -485539.1844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 160769.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.9580 EKtot = 78049.9758 EPtot = -396246.9338 BOND = 1390.8833 ANGLE = 3664.2906 DIHED = 5419.3228 1-4 NB = 1788.1986 1-4 EEL = 24443.3694 VDWAALS = 52103.0932 EELEC = -485056.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 160770.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318196.0361 EKtot = 77957.0604 EPtot = -396153.0965 BOND = 1436.1924 ANGLE = 3692.8184 DIHED = 5386.2687 1-4 NB = 1802.3714 1-4 EEL = 24405.5858 VDWAALS = 52090.9124 EELEC = -484967.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 160771.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318195.0651 EKtot = 77887.7868 EPtot = -396082.8519 BOND = 1403.9615 ANGLE = 3702.0701 DIHED = 5397.5796 1-4 NB = 1793.7974 1-4 EEL = 24388.2518 VDWAALS = 52953.3608 EELEC = -485721.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 160772.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318196.8265 EKtot = 78189.2129 EPtot = -396386.0395 BOND = 1351.3233 ANGLE = 3665.8847 DIHED = 5412.6910 1-4 NB = 1842.5272 1-4 EEL = 24501.0477 VDWAALS = 52847.3904 EELEC = -486006.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 160773.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318194.8496 EKtot = 77811.4573 EPtot = -396006.3069 BOND = 1415.9950 ANGLE = 3591.1560 DIHED = 5439.7569 1-4 NB = 1812.7228 1-4 EEL = 24443.1038 VDWAALS = 52561.7975 EELEC = -485270.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 160774.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318197.2898 EKtot = 78372.7842 EPtot = -396570.0741 BOND = 1366.2266 ANGLE = 3667.4061 DIHED = 5399.4978 1-4 NB = 1804.0019 1-4 EEL = 24469.2673 VDWAALS = 52283.3858 EELEC = -485559.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 160775.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318196.5161 EKtot = 77829.0335 EPtot = -396025.5496 BOND = 1429.5006 ANGLE = 3753.1403 DIHED = 5406.7034 1-4 NB = 1784.6953 1-4 EEL = 24391.6314 VDWAALS = 52214.3562 EELEC = -485005.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 160776.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318194.5445 EKtot = 77847.1253 EPtot = -396041.6697 BOND = 1329.4405 ANGLE = 3717.6076 DIHED = 5420.2880 1-4 NB = 1804.4174 1-4 EEL = 24426.0423 VDWAALS = 52051.7441 EELEC = -484791.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 160777.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318194.7239 EKtot = 77675.9829 EPtot = -395870.7068 BOND = 1395.4797 ANGLE = 3798.8303 DIHED = 5350.7191 1-4 NB = 1798.1224 1-4 EEL = 24468.4519 VDWAALS = 52490.7180 EELEC = -485173.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 160778.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -318195.5085 EKtot = 77642.1916 EPtot = -395837.7001 BOND = 1416.0858 ANGLE = 3759.9201 DIHED = 5383.5540 1-4 NB = 1795.7370 1-4 EEL = 24397.6044 VDWAALS = 51986.0967 EELEC = -484576.6980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 160779.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318195.9955 EKtot = 78262.8352 EPtot = -396458.8307 BOND = 1387.8640 ANGLE = 3695.2278 DIHED = 5384.9360 1-4 NB = 1799.3466 1-4 EEL = 24465.3644 VDWAALS = 52595.8686 EELEC = -485787.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 160780.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318194.9798 EKtot = 78053.8052 EPtot = -396248.7850 BOND = 1431.7975 ANGLE = 3737.3901 DIHED = 5374.1721 1-4 NB = 1785.9108 1-4 EEL = 24367.5418 VDWAALS = 52445.7061 EELEC = -485391.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 160781.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318193.9575 EKtot = 77999.5431 EPtot = -396193.5006 BOND = 1466.1755 ANGLE = 3706.7627 DIHED = 5425.8483 1-4 NB = 1786.3794 1-4 EEL = 24431.2653 VDWAALS = 52539.3609 EELEC = -485549.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 160782.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318195.8364 EKtot = 77936.8223 EPtot = -396132.6588 BOND = 1425.4094 ANGLE = 3709.6936 DIHED = 5413.5910 1-4 NB = 1791.8045 1-4 EEL = 24407.6660 VDWAALS = 52825.2904 EELEC = -485706.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 160783.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318193.9909 EKtot = 78213.5328 EPtot = -396407.5237 BOND = 1454.9623 ANGLE = 3695.7389 DIHED = 5410.9024 1-4 NB = 1794.9437 1-4 EEL = 24387.7105 VDWAALS = 52395.4343 EELEC = -485547.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 160784.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318194.4898 EKtot = 77790.2377 EPtot = -395984.7275 BOND = 1404.6275 ANGLE = 3733.4569 DIHED = 5427.7163 1-4 NB = 1770.2384 1-4 EEL = 24407.4659 VDWAALS = 52716.2880 EELEC = -485444.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 160785.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318194.9932 EKtot = 78115.1151 EPtot = -396310.1083 BOND = 1400.6734 ANGLE = 3735.4709 DIHED = 5408.2651 1-4 NB = 1797.1921 1-4 EEL = 24408.2217 VDWAALS = 52207.2012 EELEC = -485267.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 160786.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.4246 EKtot = 78102.0577 EPtot = -396296.4822 BOND = 1432.1937 ANGLE = 3715.7127 DIHED = 5410.3062 1-4 NB = 1787.7364 1-4 EEL = 24387.8684 VDWAALS = 52023.6564 EELEC = -485053.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 160787.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318196.2808 EKtot = 78048.5593 EPtot = -396244.8401 BOND = 1402.2762 ANGLE = 3733.0714 DIHED = 5383.2154 1-4 NB = 1803.5277 1-4 EEL = 24373.9194 VDWAALS = 52079.8413 EELEC = -485020.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 160788.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318196.4234 EKtot = 78101.1435 EPtot = -396297.5669 BOND = 1411.7479 ANGLE = 3760.2901 DIHED = 5352.6372 1-4 NB = 1796.5452 1-4 EEL = 24381.0533 VDWAALS = 52226.1398 EELEC = -485225.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 160789.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318196.0799 EKtot = 78417.8904 EPtot = -396613.9703 BOND = 1417.3577 ANGLE = 3755.4001 DIHED = 5426.8063 1-4 NB = 1747.6470 1-4 EEL = 24406.6722 VDWAALS = 52560.8814 EELEC = -485928.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 160790.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318196.6115 EKtot = 78290.9163 EPtot = -396487.5278 BOND = 1364.6805 ANGLE = 3656.3022 DIHED = 5420.6073 1-4 NB = 1813.3407 1-4 EEL = 24451.7064 VDWAALS = 52217.7286 EELEC = -485411.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 160791.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318197.2427 EKtot = 78031.9362 EPtot = -396229.1789 BOND = 1374.2421 ANGLE = 3652.1513 DIHED = 5396.4474 1-4 NB = 1787.4444 1-4 EEL = 24415.4692 VDWAALS = 52465.3575 EELEC = -485320.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 160792.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318195.4712 EKtot = 77919.5070 EPtot = -396114.9782 BOND = 1426.6903 ANGLE = 3685.0018 DIHED = 5458.9980 1-4 NB = 1771.1599 1-4 EEL = 24395.4118 VDWAALS = 51946.2820 EELEC = -484798.5220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 160793.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318195.1692 EKtot = 78221.2387 EPtot = -396416.4079 BOND = 1399.9429 ANGLE = 3717.1119 DIHED = 5399.0962 1-4 NB = 1792.4797 1-4 EEL = 24430.0582 VDWAALS = 52470.6941 EELEC = -485625.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 160794.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318195.3342 EKtot = 78204.2414 EPtot = -396399.5755 BOND = 1440.1364 ANGLE = 3797.4664 DIHED = 5431.0699 1-4 NB = 1751.9388 1-4 EEL = 24362.3899 VDWAALS = 52277.1172 EELEC = -485459.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 160795.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318195.5735 EKtot = 77928.2427 EPtot = -396123.8162 BOND = 1373.2006 ANGLE = 3766.3232 DIHED = 5427.7317 1-4 NB = 1798.0623 1-4 EEL = 24443.5424 VDWAALS = 52757.7311 EELEC = -485690.4075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 160796.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318195.7847 EKtot = 78496.1762 EPtot = -396691.9610 BOND = 1411.5982 ANGLE = 3721.3391 DIHED = 5401.4224 1-4 NB = 1784.0034 1-4 EEL = 24463.5182 VDWAALS = 52528.0800 EELEC = -486001.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 160797.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.2670 EKtot = 78056.8725 EPtot = -396253.1395 BOND = 1384.9524 ANGLE = 3638.2590 DIHED = 5421.9477 1-4 NB = 1800.1550 1-4 EEL = 24491.4292 VDWAALS = 52289.5320 EELEC = -485279.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 160798.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318193.6047 EKtot = 78092.0683 EPtot = -396285.6730 BOND = 1360.1486 ANGLE = 3775.2297 DIHED = 5361.8179 1-4 NB = 1764.3824 1-4 EEL = 24399.9389 VDWAALS = 52311.9176 EELEC = -485259.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 160799.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318194.8977 EKtot = 78023.1985 EPtot = -396218.0962 BOND = 1404.5657 ANGLE = 3692.3432 DIHED = 5346.6724 1-4 NB = 1784.3131 1-4 EEL = 24449.8167 VDWAALS = 52084.7729 EELEC = -484980.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 160800.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318195.6446 EKtot = 78278.5989 EPtot = -396474.2435 BOND = 1332.0523 ANGLE = 3727.4921 DIHED = 5412.7923 1-4 NB = 1777.3793 1-4 EEL = 24377.6158 VDWAALS = 52216.1377 EELEC = -485317.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6303E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 160800.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318196.0886 EKtot = 78086.4938 EPtot = -396282.5824 BOND = 1393.4020 ANGLE = 3697.7012 DIHED = 5398.8349 1-4 NB = 1789.3383 1-4 EEL = 24404.3964 VDWAALS = 52452.4234 EELEC = -485418.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 160800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 0.9880 EKtot = 179.0742 EPtot = 179.4418 BOND = 31.8519 ANGLE = 46.2986 DIHED = 24.9511 1-4 NB = 18.2683 1-4 EEL = 42.3137 VDWAALS = 301.0897 EELEC = 376.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0669 Ewald error estimate: 0.4544E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10089.18 36.60 | Nonbond 16886.40 61.26 | Bond 2.90 0.01 | Angle 24.47 0.09 | Dihedral 97.63 0.35 | Shake 132.30 0.48 | RunMD 330.72 1.20 | Other 1.06 0.00 | ------------------------------ | Total 27564.67 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 896.65 3.25 | Build List 748.37 2.71 | --------------------------------- | Total 1645.03 5.97 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 9136.44 33.15 | Exclude Masked 190.93 0.69 | Other 988.73 3.59 | --------------------------------- | Total 10316.10 37.43 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 318.03 1.15 | Grid Charges 246.02 0.89 | Scalar Sum 1045.09 3.79 | Gradient Sum 372.22 1.35 | FFT 2883.81 10.46 | --------------------------------- | Total 4865.17 17.65 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.48 0.17 | Image Reassign 13.07 0.05 | FFT Reassign 0.10 0.00 | ------------------------------------ | Total 59.64 0.22 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 28966.42 seconds | Master Total CPU time: 28967.42 seconds 8.05 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 29035 seconds | Master Total wall time: 29036 seconds 8.07 hours